diff -Naur lammps-19May17/doc/Makefile lammps-20Jun17/doc/Makefile
--- lammps-19May17/doc/Makefile	2017-05-18 09:16:05.000000000 -0600
+++ lammps-20Jun17/doc/Makefile	2017-05-30 13:33:36.571988000 -0600
@@ -100,6 +100,7 @@
 
 pdf: utils/txt2html/txt2html.exe
 	@(\
+		set -e; \
 		cd src; \
 		../utils/txt2html/txt2html.exe -b *.txt; \
 		htmldoc --batch lammps.book;          \
diff -Naur lammps-19May17/doc/html/.buildinfo lammps-20Jun17/doc/html/.buildinfo
--- lammps-19May17/doc/html/.buildinfo	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/.buildinfo	2017-06-20 14:03:17.418438715 -0600
@@ -1,4 +1,4 @@
 # Sphinx build info version 1
 # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
-config: 85a922c4a2d62e115d87c4659fd85073
+config: 6b2a4a7f155dfc7f91dc91ffbd78963e
 tags: 645f666f9bcd5a90fca523b33c5a78b7
diff -Naur lammps-19May17/doc/html/Manual.html lammps-20Jun17/doc/html/Manual.html
--- lammps-19May17/doc/html/Manual.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/Manual.html	2017-06-20 14:03:17.451439699 -0600
@@ -120,7 +120,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="#">Docs</a> &raquo;</li>
       
@@ -148,8 +148,8 @@
             
   <H1></H1><div class="section" id="lammps-documentation">
 <h1>LAMMPS Documentation</h1>
-<div class="section" id="may-2017-version">
-<h2>19 May 2017 version</h2>
+<div class="section" id="jun-2017-version">
+<h2>20 Jun 2017 version</h2>
 </div>
 <div class="section" id="version-info">
 <h2>Version info:</h2>
diff -Naur lammps-19May17/doc/html/Section_accelerate.html lammps-20Jun17/doc/html/Section_accelerate.html
--- lammps-19May17/doc/html/Section_accelerate.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/Section_accelerate.html	2017-06-20 14:03:17.457439879 -0600
@@ -134,7 +134,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/Section_commands.html lammps-20Jun17/doc/html/Section_commands.html
--- lammps-19May17/doc/html/Section_commands.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/Section_commands.html	2017-06-20 14:03:17.435439223 -0600
@@ -136,7 +136,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -908,7 +908,7 @@
 <td><a class="reference internal" href="fix_phonon.html"><em>phonon</em></a></td>
 <td><a class="reference internal" href="fix_pimd.html"><em>pimd</em></a></td>
 <td><a class="reference internal" href="fix_qbmsst.html"><em>qbmsst</em></a></td>
-<td><a class="reference internal" href="fix_qeq_reax.html"><em>qeq/reax</em></a></td>
+<td><a class="reference internal" href="fix_qeq_reax.html"><em>qeq/reax (ko)</em></a></td>
 </tr>
 <tr class="row-even"><td><a class="reference internal" href="fix_qmmm.html"><em>qmmm</em></a></td>
 <td><a class="reference internal" href="fix_qtb.html"><em>qtb</em></a></td>
@@ -1050,62 +1050,69 @@
 used if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
 <table border="1" class="docutils">
 <colgroup>
+<col width="19%" />
 <col width="16%" />
 <col width="15%" />
 <col width="18%" />
 <col width="17%" />
 <col width="15%" />
-<col width="19%" />
 </colgroup>
 <tbody valign="top">
 <tr class="row-odd"><td><a class="reference internal" href="compute_ackland_atom.html"><em>ackland/atom</em></a></td>
 <td><a class="reference internal" href="compute_basal_atom.html"><em>basal/atom</em></a></td>
+<td><a class="reference internal" href="compute_cnp_atom.html"><em>cnp/atom</em></a></td>
 <td><a class="reference internal" href="compute_dpd.html"><em>dpd</em></a></td>
 <td><a class="reference internal" href="compute_dpd_atom.html"><em>dpd/atom</em></a></td>
 <td><a class="reference internal" href="compute_fep.html"><em>fep</em></a></td>
-<td><a class="reference internal" href="compute_tally.html"><em>force/tally</em></a></td>
 </tr>
-<tr class="row-even"><td><a class="reference internal" href="compute_tally.html"><em>heat/flux/tally</em></a></td>
+<tr class="row-even"><td><a class="reference internal" href="compute_tally.html"><em>force/tally</em></a></td>
+<td><a class="reference internal" href="compute_tally.html"><em>heat/flux/tally</em></a></td>
 <td><a class="reference internal" href="compute_ke_eff.html"><em>ke/eff</em></a></td>
 <td><a class="reference internal" href="compute_ke_atom_eff.html"><em>ke/atom/eff</em></a></td>
 <td><a class="reference internal" href="compute_meso_e_atom.html"><em>meso/e/atom</em></a></td>
 <td><a class="reference internal" href="compute_meso_rho_atom.html"><em>meso/rho/atom</em></a></td>
-<td><a class="reference internal" href="compute_meso_t_atom.html"><em>meso/t/atom</em></a></td>
 </tr>
-<tr class="row-odd"><td><a class="reference internal" href="compute_tally.html"><em>pe/tally</em></a></td>
+<tr class="row-odd"><td><a class="reference internal" href="compute_meso_t_atom.html"><em>meso/t/atom</em></a></td>
+<td><a class="reference internal" href="compute_tally.html"><em>pe/tally</em></a></td>
 <td><a class="reference internal" href="compute_tally.html"><em>pe/mol/tally</em></a></td>
 <td><a class="reference internal" href="compute_saed.html"><em>saed</em></a></td>
 <td><a class="reference internal" href="compute_smd_contact_radius.html"><em>smd/contact/radius</em></a></td>
 <td><a class="reference internal" href="compute_smd_damage.html"><em>smd/damage</em></a></td>
-<td><a class="reference internal" href="compute_smd_hourglass_error.html"><em>smd/hourglass/error</em></a></td>
 </tr>
-<tr class="row-even"><td><a class="reference internal" href="compute_smd_internal_energy.html"><em>smd/internal/energy</em></a></td>
+<tr class="row-even"><td><a class="reference internal" href="compute_smd_hourglass_error.html"><em>smd/hourglass/error</em></a></td>
+<td><a class="reference internal" href="compute_smd_internal_energy.html"><em>smd/internal/energy</em></a></td>
 <td><a class="reference internal" href="compute_smd_plastic_strain.html"><em>smd/plastic/strain</em></a></td>
 <td><a class="reference internal" href="compute_smd_plastic_strain_rate.html"><em>smd/plastic/strain/rate</em></a></td>
 <td><a class="reference internal" href="compute_smd_rho.html"><em>smd/rho</em></a></td>
 <td><a class="reference internal" href="compute_smd_tlsph_defgrad.html"><em>smd/tlsph/defgrad</em></a></td>
-<td><a class="reference internal" href="compute_smd_tlsph_dt.html"><em>smd/tlsph/dt</em></a></td>
 </tr>
-<tr class="row-odd"><td><a class="reference internal" href="compute_smd_tlsph_num_neighs.html"><em>smd/tlsph/num/neighs</em></a></td>
+<tr class="row-odd"><td><a class="reference internal" href="compute_smd_tlsph_dt.html"><em>smd/tlsph/dt</em></a></td>
+<td><a class="reference internal" href="compute_smd_tlsph_num_neighs.html"><em>smd/tlsph/num/neighs</em></a></td>
 <td><a class="reference internal" href="compute_smd_tlsph_shape.html"><em>smd/tlsph/shape</em></a></td>
 <td><a class="reference internal" href="compute_smd_tlsph_strain.html"><em>smd/tlsph/strain</em></a></td>
 <td><a class="reference internal" href="compute_smd_tlsph_strain_rate.html"><em>smd/tlsph/strain/rate</em></a></td>
 <td><a class="reference internal" href="compute_smd_tlsph_stress.html"><em>smd/tlsph/stress</em></a></td>
-<td><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html"><em>smd/triangle/mesh/vertices</em></a></td>
 </tr>
-<tr class="row-even"><td><a class="reference internal" href="compute_smd_ulsph_num_neighs.html"><em>smd/ulsph/num/neighs</em></a></td>
+<tr class="row-even"><td><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html"><em>smd/triangle/mesh/vertices</em></a></td>
+<td><a class="reference internal" href="compute_smd_ulsph_num_neighs.html"><em>smd/ulsph/num/neighs</em></a></td>
 <td><a class="reference internal" href="compute_smd_ulsph_strain.html"><em>smd/ulsph/strain</em></a></td>
 <td><a class="reference internal" href="compute_smd_ulsph_strain_rate.html"><em>smd/ulsph/strain/rate</em></a></td>
 <td><a class="reference internal" href="compute_smd_ulsph_stress.html"><em>smd/ulsph/stress</em></a></td>
 <td><a class="reference internal" href="compute_smd_vol.html"><em>smd/vol</em></a></td>
-<td><a class="reference internal" href="compute_tally.html"><em>stress/tally</em></a></td>
 </tr>
-<tr class="row-odd"><td><a class="reference internal" href="compute_temp_drude.html"><em>temp/drude</em></a></td>
+<tr class="row-odd"><td><a class="reference internal" href="compute_tally.html"><em>stress/tally</em></a></td>
+<td><a class="reference internal" href="compute_temp_drude.html"><em>temp/drude</em></a></td>
 <td><a class="reference internal" href="compute_temp_eff.html"><em>temp/eff</em></a></td>
 <td><a class="reference internal" href="compute_temp_deform_eff.html"><em>temp/deform/eff</em></a></td>
 <td><a class="reference internal" href="compute_temp_region_eff.html"><em>temp/region/eff</em></a></td>
 <td><a class="reference internal" href="compute_temp_rotate.html"><em>temp/rotate</em></a></td>
-<td><a class="reference internal" href="compute_xrd.html"><em>xrd</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="compute_xrd.html"><em>xrd</em></a></td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
 </tr>
 </tbody>
 </table>
@@ -1225,7 +1232,7 @@
 <tr class="row-even"><td><a class="reference internal" href="pair_lj_expand.html"><em>lj/expand (gko)</em></a></td>
 <td><a class="reference internal" href="pair_gromacs.html"><em>lj/gromacs (gko)</em></a></td>
 <td><a class="reference internal" href="pair_gromacs.html"><em>lj/gromacs/coul/gromacs (ko)</em></a></td>
-<td><a class="reference internal" href="pair_lj_long.html"><em>lj/long/coul/long (o)</em></a></td>
+<td><a class="reference internal" href="pair_lj_long.html"><em>lj/long/coul/long (io)</em></a></td>
 </tr>
 <tr class="row-odd"><td><a class="reference internal" href="pair_dipole.html"><em>lj/long/dipole/long</em></a></td>
 <td><a class="reference internal" href="pair_lj_long.html"><em>lj/long/tip4p/long</em></a></td>
@@ -1288,10 +1295,10 @@
 if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
 <table border="1" class="docutils">
 <colgroup>
-<col width="21%" />
-<col width="25%" />
-<col width="31%" />
 <col width="24%" />
+<col width="29%" />
+<col width="25%" />
+<col width="22%" />
 </colgroup>
 <tbody valign="top">
 <tr class="row-odd"><td><a class="reference internal" href="pair_agni.html"><em>agni (o)</em></a></td>
@@ -1329,50 +1336,50 @@
 <td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk/coul/long (go)</em></a></td>
 <td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk/coul/msm (o)</em></a></td>
 </tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_lj_sf.html"><em>lj/sf (o)</em></a></td>
-<td><a class="reference internal" href="pair_meam_spline.html"><em>meam/spline (o)</em></a></td>
+<tr class="row-even"><td><a class="reference internal" href="pair_meam_spline.html"><em>meam/spline (o)</em></a></td>
 <td><a class="reference internal" href="pair_meam_sw_spline.html"><em>meam/sw/spline</em></a></td>
 <td><a class="reference internal" href="pair_mgpt.html"><em>mgpt</em></a></td>
+<td><a class="reference internal" href="pair_momb.html"><em>momb</em></a></td>
 </tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_momb.html"><em>momb</em></a></td>
-<td><a class="reference internal" href="pair_morse.html"><em>morse/smooth/linear</em></a></td>
+<tr class="row-odd"><td><a class="reference internal" href="pair_morse.html"><em>morse/smooth/linear</em></a></td>
 <td><a class="reference internal" href="pair_morse.html"><em>morse/soft</em></a></td>
 <td><a class="reference internal" href="pair_multi_lucy.html"><em>multi/lucy</em></a></td>
+<td><a class="reference internal" href="pair_multi_lucy_rx.html"><em>multi/lucy/rx</em></a></td>
 </tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_multi_lucy_rx.html"><em>multi/lucy/rx</em></a></td>
-<td><a class="reference internal" href="pair_oxdna.html"><em>oxdna/coaxstk</em></a></td>
+<tr class="row-even"><td><a class="reference internal" href="pair_oxdna.html"><em>oxdna/coaxstk</em></a></td>
 <td><a class="reference internal" href="pair_oxdna.html"><em>oxdna/excv</em></a></td>
 <td><a class="reference internal" href="pair_oxdna.html"><em>oxdna/hbond</em></a></td>
+<td><a class="reference internal" href="pair_oxdna.html"><em>oxdna/stk</em></a></td>
 </tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_oxdna.html"><em>oxdna/stk</em></a></td>
-<td><a class="reference internal" href="pair_oxdna.html"><em>oxdna/xstk</em></a></td>
+<tr class="row-odd"><td><a class="reference internal" href="pair_oxdna.html"><em>oxdna/xstk</em></a></td>
 <td><a class="reference internal" href="pair_oxdna2.html"><em>oxdna2/coaxstk</em></a></td>
 <td><a class="reference internal" href="pair_oxdna2.html"><em>oxdna2/dh</em></a></td>
+<td><a class="reference internal" href="pair_oxdna2.html"><em>oxdna2/excv</em></a></td>
 </tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_oxdna2.html"><em>oxdna2/excv</em></a></td>
-<td><a class="reference internal" href="pair_oxdna2.html"><em>oxdna2/stk</em></a></td>
+<tr class="row-even"><td><a class="reference internal" href="pair_oxdna2.html"><em>oxdna2/stk</em></a></td>
 <td><a class="reference internal" href="pair_quip.html"><em>quip</em></a></td>
-<td><a class="reference internal" href="pair_reaxc.html"><em>reax/c (k)</em></a></td>
+<td><a class="reference internal" href="pair_reaxc.html"><em>reax/c (ko)</em></a></td>
+<td><a class="reference internal" href="pair_smd_hertz.html"><em>smd/hertz</em></a></td>
 </tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_smd_hertz.html"><em>smd/hertz</em></a></td>
-<td><a class="reference internal" href="pair_smd_tlsph.html"><em>smd/tlsph</em></a></td>
+<tr class="row-odd"><td><a class="reference internal" href="pair_smd_tlsph.html"><em>smd/tlsph</em></a></td>
 <td><a class="reference internal" href="pair_smd_triangulated_surface.html"><em>smd/triangulated/surface</em></a></td>
 <td><a class="reference internal" href="pair_smd_ulsph.html"><em>smd/ulsph</em></a></td>
+<td><a class="reference internal" href="pair_smtbq.html"><em>smtbq</em></a></td>
 </tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_smtbq.html"><em>smtbq</em></a></td>
-<td><a class="reference internal" href="pair_sph_heatconduction.html"><em>sph/heatconduction</em></a></td>
+<tr class="row-even"><td><a class="reference internal" href="pair_sph_heatconduction.html"><em>sph/heatconduction</em></a></td>
 <td><a class="reference internal" href="pair_sph_idealgas.html"><em>sph/idealgas</em></a></td>
 <td><a class="reference internal" href="pair_sph_lj.html"><em>sph/lj</em></a></td>
+<td><a class="reference internal" href="pair_sph_rhosum.html"><em>sph/rhosum</em></a></td>
 </tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_sph_rhosum.html"><em>sph/rhosum</em></a></td>
-<td><a class="reference internal" href="pair_sph_taitwater.html"><em>sph/taitwater</em></a></td>
+<tr class="row-odd"><td><a class="reference internal" href="pair_sph_taitwater.html"><em>sph/taitwater</em></a></td>
 <td><a class="reference internal" href="pair_sph_taitwater_morris.html"><em>sph/taitwater/morris</em></a></td>
 <td><a class="reference internal" href="pair_srp.html"><em>srp</em></a></td>
+<td><a class="reference internal" href="pair_table_rx.html"><em>table/rx</em></a></td>
 </tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_table_rx.html"><em>table/rx</em></a></td>
-<td><a class="reference internal" href="pair_tersoff.html"><em>tersoff/table (o)</em></a></td>
+<tr class="row-even"><td><a class="reference internal" href="pair_tersoff.html"><em>tersoff/table (o)</em></a></td>
 <td><a class="reference internal" href="pair_thole.html"><em>thole</em></a></td>
 <td><a class="reference internal" href="pair_lj_soft.html"><em>tip4p/long/soft (o)</em></a></td>
+<td>&nbsp;</td>
 </tr>
 </tbody>
 </table>
@@ -1601,10 +1608,10 @@
 USER-OMP, t = OPT.</p>
 <table border="1" class="docutils">
 <colgroup>
+<col width="24%" />
+<col width="25%" />
 <col width="25%" />
 <col width="26%" />
-<col width="23%" />
-<col width="27%" />
 </colgroup>
 <tbody valign="top">
 <tr class="row-odd"><td><a class="reference internal" href="kspace_style.html"><em>ewald (o)</em></a></td>
@@ -1614,7 +1621,7 @@
 </tr>
 <tr class="row-even"><td><a class="reference internal" href="kspace_style.html"><em>pppm (go)</em></a></td>
 <td><a class="reference internal" href="kspace_style.html"><em>pppm/cg (o)</em></a></td>
-<td><a class="reference internal" href="kspace_style.html"><em>pppm/disp</em></a></td>
+<td><a class="reference internal" href="kspace_style.html"><em>pppm/disp (i)</em></a></td>
 <td><a class="reference internal" href="kspace_style.html"><em>pppm/disp/tip4p</em></a></td>
 </tr>
 <tr class="row-odd"><td><a class="reference internal" href="kspace_style.html"><em>pppm/stagger</em></a></td>
diff -Naur lammps-19May17/doc/html/Section_errors.html lammps-20Jun17/doc/html/Section_errors.html
--- lammps-19May17/doc/html/Section_errors.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/Section_errors.html	2017-06-20 14:03:17.424438895 -0600
@@ -128,7 +128,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -5022,6 +5022,10 @@
 <dd>This is a requirement to use this potential.</dd>
 <dt><em>Pair style sw/gpu requires newton pair off</em></dt>
 <dd>See the newton command.  This is a restriction to use this potential.</dd>
+<dt><em>Pair style vashishta/gpu requires atom IDs</em></dt>
+<dd>This is a requirement to use this potential.</dd>
+<dt><em>Pair style vashishta/gpu requires newton pair off</em></dt>
+<dd>See the newton command.  This is a restriction to use this potential.</dd>
 <dt><em>Pair style tersoff/gpu requires atom IDs</em></dt>
 <dd>This is a requirement to use the tersoff/gpu potential.</dd>
 <dt><em>Pair style tersoff/gpu requires newton pair off</em></dt>
diff -Naur lammps-19May17/doc/html/Section_example.html lammps-20Jun17/doc/html/Section_example.html
--- lammps-19May17/doc/html/Section_example.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/Section_example.html	2017-06-20 14:03:17.457439879 -0600
@@ -125,7 +125,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/Section_history.html lammps-20Jun17/doc/html/Section_history.html
--- lammps-19May17/doc/html/Section_history.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/Section_howto.html lammps-20Jun17/doc/html/Section_howto.html
--- lammps-19May17/doc/html/Section_howto.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/Section_intro.html lammps-20Jun17/doc/html/Section_intro.html
--- lammps-19May17/doc/html/Section_intro.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/Section_intro.html	2017-06-20 14:03:17.434439193 -0600
@@ -141,7 +141,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/Section_modify.html lammps-20Jun17/doc/html/Section_modify.html
--- lammps-19May17/doc/html/Section_modify.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/Section_packages.html lammps-20Jun17/doc/html/Section_packages.html
--- lammps-19May17/doc/html/Section_packages.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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@@ -2058,7 +2058,7 @@
 oxDNA model of Doye, Louis and Ouldridge at the University of Oxford.
 This includes Langevin-type rigid-body integrators with improved
 stability.</p>
-<p><strong>Author:</strong> Oliver Henrich (University of Edinburgh).</p>
+<p><strong>Author:</strong> Oliver Henrich (University of Strathclyde, Glasgow).</p>
 <p><strong>Install or un-install:</strong></p>
 <div class="highlight-python"><div class="highlight"><pre>make yes-user-cgdna
 make machine
@@ -2523,8 +2523,8 @@
 algorithm to formulate single-particle constraint functions
 g(xi,yi,zi) = 0 and their derivative (i.e. the normal of the manifold)
 n = grad(g).</p>
-<p><strong>Author:</strong> Stefan Paquay (Eindhoven University of Technology (TU/e), The
-Netherlands)</p>
+<p><strong>Author:</strong> Stefan Paquay (until 2017: Eindhoven University of Technology (TU/e), The
+Netherlands; since 2017: Brandeis University, Waltham, MA, USA)</p>
 <p><strong>Install or un-install:</strong></p>
 <div class="highlight-python"><div class="highlight"><pre>make yes-user-manifold
 make machine
diff -Naur lammps-19May17/doc/html/Section_perf.html lammps-20Jun17/doc/html/Section_perf.html
--- lammps-19May17/doc/html/Section_perf.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/Section_start.html lammps-20Jun17/doc/html/Section_start.html
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/Section_tools.html lammps-20Jun17/doc/html/Section_tools.html
--- lammps-19May17/doc/html/Section_tools.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/Section_tools.html	2017-06-20 14:03:17.431439103 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/_images/cnp_cutoff.jpg lammps-20Jun17/doc/html/_images/cnp_cutoff.jpg
--- lammps-19May17/doc/html/_images/cnp_cutoff.jpg	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/doc/html/_images/cnp_cutoff.jpg	2017-06-20 14:03:17.438439312 -0600
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diff -Naur lammps-19May17/doc/html/accelerate_gpu.html lammps-20Jun17/doc/html/accelerate_gpu.html
--- lammps-19May17/doc/html/accelerate_gpu.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/accelerate_gpu.html	2017-06-20 14:03:17.434439193 -0600
@@ -138,7 +138,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/accelerate_intel.html lammps-20Jun17/doc/html/accelerate_intel.html
--- lammps-19May17/doc/html/accelerate_intel.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/accelerate_intel.html	2017-06-20 14:03:17.473440355 -0600
@@ -138,7 +138,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -189,8 +189,8 @@
 <li>Fixes: nve, npt, nvt, nvt/sllod</li>
 <li>Improper Styles: cvff, harmonic</li>
 <li>Pair Styles: buck/coul/cut, buck/coul/long, buck, eam, gayberne,
-charmm/coul/long, lj/cut, lj/cut/coul/long, sw, tersoff</li>
-<li>K-Space Styles: pppm</li>
+charmm/coul/long, lj/cut, lj/cut/coul/long, lj/long/coul/long, sw, tersoff</li>
+<li>K-Space Styles: pppm, pppm/disp</li>
 </ul>
 <p><strong>Speed-ups to expect:</strong></p>
 <p>The speedups will depend on your simulation, the hardware, which
@@ -199,54 +199,77 @@
 LAMMPS <em>without using other acceleration packages</em> as these are
 under active development (and subject to performance changes). The
 measurements were performed using the input files available in
-the src/USER-INTEL/TEST directory. These are scalable in size; the
-results given are with 512K particles (524K for Liquid Crystal).
-Most of the simulations are standard LAMMPS benchmarks (indicated
-by the filename extension in parenthesis) with modifications to the
-run length and to add a warmup run (for use with offload
-benchmarks).</p>
+the src/USER-INTEL/TEST directory with the provided run script.
+These are scalable in size; the results given are with 512K
+particles (524K for Liquid Crystal). Most of the simulations are
+standard LAMMPS benchmarks (indicated by the filename extension in
+parenthesis) with modifications to the run length and to add a
+warmup run (for use with offload benchmarks).</p>
 <img alt="_images/user_intel.png" class="align-center" src="_images/user_intel.png" />
 <p>Results are speedups obtained on Intel Xeon E5-2697v4 processors
 (code-named Broadwell) and Intel Xeon Phi 7250 processors
-(code-named Knights Landing) with &#8220;18 Jun 2016&#8221; LAMMPS built with
-Intel Parallel Studio 2016 update 3. Results are with 1 MPI task
+(code-named Knights Landing) with &#8220;June 2017&#8221; LAMMPS built with
+Intel Parallel Studio 2017 update 2. Results are with 1 MPI task
 per physical core. See <em>src/USER-INTEL/TEST/README</em> for the raw
 simulation rates and instructions to reproduce.</p>
 <hr class="docutils" />
+<p><strong>Accuracy and order of operations:</strong></p>
+<p>In most molecular dynamics software, parallelization parameters
+(# of MPI, OpenMP, and vectorization) can change the results due
+to changing the order of operations with finite-precision
+calculations. The USER-INTEL package is deterministic. This means
+that the results should be reproducible from run to run with the
+<em>same</em> parallel configurations and when using determinstic
+libraries or library settings (MPI, OpenMP, FFT). However, there
+are differences in the USER-INTEL package that can change the
+order of operations compared to LAMMPS without acceleration:</p>
+<ul class="simple">
+<li>Neighbor lists can be created in a different order</li>
+<li>Bins used for sorting atoms can be oriented differently</li>
+<li>The default stencil order for PPPM is 7. By default, LAMMPS will
+calculate other PPPM parameters to fit the desired acuracy with
+this order</li>
+<li>The <em>newton</em> setting applies to all atoms, not just atoms shared
+between MPI tasks</li>
+<li>Vectorization can change the order for adding pairwise forces</li>
+</ul>
+<p>The precision mode (described below) used with the USER-INTEL
+package can change the <em>accuracy</em> of the calculations. For the
+default <em>mixed</em> precision option, calculations between pairs or
+triplets of atoms are performed in single precision, intended to
+be within the inherent error of MD simulations. All accumulation
+is performed in double precision to prevent the error from growing
+with the number of atoms in the simulation. <em>Single</em> precision
+mode should not be used without appropriate validation.</p>
+<hr class="docutils" />
 <p><strong>Quick Start for Experienced Users:</strong></p>
 <p>LAMMPS should be built with the USER-INTEL package installed.
 Simulations should be run with 1 MPI task per physical <em>core</em>,
 not <em>hardware thread</em>.</p>
-<p>For Intel Xeon CPUs:</p>
 <ul class="simple">
 <li>Edit src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi as necessary.</li>
-<li>If using <em>kspace_style pppm</em> in the input script, add &#8220;neigh_modify binsize cutoff&#8221; and &#8220;kspace_modify diff ad&#8221; to the input script for better
-performance.  Cutoff should be roughly the neighbor list cutoff.  By
-default the binsize is half the neighbor list cutoff.</li>
-<li>&#8220;-pk intel 0 omp 2 -sf intel&#8221; added to LAMMPS command-line</li>
+<li>Set the environment variable KMP_BLOCKTIME=0</li>
+<li>&#8220;-pk intel 0 omp $t -sf intel&#8221; added to LAMMPS command-line</li>
+<li>$t should be 2 for Intel Xeon CPUs and 2 or 4 for Intel Xeon Phi</li>
+<li>For some of the simple 2-body potentials without long-range
+electrostatics, performance and scalability can be better with
+the &#8220;newton off&#8221; setting added to the input script</li>
+<li>If using <em>kspace_style pppm</em> in the input script, add
+&#8220;kspace_modify diff ad&#8221; for better performance</li>
 </ul>
-<p>For Intel Xeon Phi CPUs for simulations without <em>kspace_style
-pppm</em> in the input script</p>
+<p>For Intel Xeon Phi CPUs:</p>
 <ul class="simple">
-<li>Edit src/MAKE/OPTIONS/Makefile.knl as necessary.</li>
 <li>Runs should be performed using MCDRAM.</li>
-<li>&#8220;-pk intel 0 omp 2 -sf intel&#8221; <em>or</em> &#8220;-pk intel 0 omp 4 -sf intel&#8221;
-should be added to the LAMMPS command-line. Choice for best
-performance will depend on the simulation.</li>
 </ul>
-<p>For Intel Xeon Phi CPUs for simulations with <em>kspace_style
-pppm</em> in the input script:</p>
+<p>For simulations using <em>kspace_style pppm</em> on Intel CPUs
+supporting AVX-512:</p>
 <ul class="simple">
-<li>Edit src/MAKE/OPTIONS/Makefile.knl as necessary.</li>
-<li>Runs should be performed using MCDRAM.</li>
-<li>Add &#8220;neigh_modify binsize 3&#8221; to the input script for better
-performance.</li>
-<li>Add &#8220;kspace_modify diff ad&#8221; to the input script for better
-performance.</li>
-<li>export KMP_AFFINITY=none</li>
-<li>&#8220;-pk intel 0 omp 3 lrt yes -sf intel&#8221; or &#8220;-pk intel 0 omp 1 lrt yes
--sf intel&#8221; added to LAMMPS command-line. Choice for best performance
-will depend on the simulation.</li>
+<li>Add &#8220;kspace_modify diff ad&#8221; to the input script</li>
+<li>The command-line option should be changed to
+&#8220;-pk intel 0 omp $r lrt yes -sf intel&#8221; where $r is the number of
+threads minus 1.</li>
+<li>Do not use thread affinity (set KMP_AFFINITY=none)</li>
+<li>The &#8220;newton off&#8221; setting may provide better scalability</li>
 </ul>
 <p>For Intel Xeon Phi coprocessors (Offload):</p>
 <ul class="simple">
@@ -307,6 +330,12 @@
 </pre></div>
 </div>
 <p><strong>Building LAMMPS with the USER-INTEL package:</strong></p>
+<div class="admonition note">
+<p class="first admonition-title">Note</p>
+<p class="last">See the src/USER-INTEL/README file for additional flags that
+might be needed for best performance on Intel server processors
+code-named &#8220;Skylake&#8221;.</p>
+</div>
 <p>The USER-INTEL package must be installed into the source directory:</p>
 <div class="highlight-python"><div class="highlight"><pre>make yes-user-intel
 </pre></div>
@@ -455,7 +484,8 @@
 <p class="first admonition-title">Note</p>
 <p class="last">The USER-INTEL package will perform better with modifications
 to the input script when <a class="reference internal" href="kspace_style.html"><em>PPPM</em></a> is used:
-<a class="reference internal" href="kspace_modify.html"><em>kspace_modify diff ad</em></a> and <a class="reference internal" href="neigh_modify.html"><em>neigh_modify binsize 3</em></a> should be added to the input script.</p>
+<a class="reference internal" href="kspace_modify.html"><em>kspace_modify diff ad</em></a> should be added to the
+input script.</p>
 </div>
 <p>Long-Range Thread (LRT) mode is an option to the <a class="reference internal" href="package.html"><em>package intel</em></a> command that can improve performance when using
 <a class="reference internal" href="kspace_style.html"><em>PPPM</em></a> for long-range electrostatics on processors
@@ -472,6 +502,12 @@
 &#8220;-pk intel 0 omp 3 lrt yes&#8221;. When using LRT, you should set the
 environment variable &#8220;KMP_AFFINITY=none&#8221;. LRT mode is not supported
 when using offload.</p>
+<div class="admonition note">
+<p class="first admonition-title">Note</p>
+<p class="last">Changing the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to off can improve
+performance and/or scalability for simple 2-body potentials such as
+lj/cut or when using LRT mode on processors supporting AVX-512.</p>
+</div>
 <p>Not all styles are supported in the USER-INTEL package. You can mix
 the USER-INTEL package with styles from the <a class="reference internal" href="accelerate_opt.html"><em>OPT</em></a>
 package or the <a class="reference internal" href="accelerate_omp.html"><em>USER-OMP package</em></a>. Of course,
@@ -578,7 +614,7 @@
 <p><strong>References:</strong></p>
 <ul class="simple">
 <li>Brown, W.M., Carrillo, J.-M.Y., Mishra, B., Gavhane, N., Thakker, F.M., De Kraker, A.R., Yamada, M., Ang, J.A., Plimpton, S.J., &#8220;Optimizing Classical Molecular Dynamics in LAMMPS,&#8221; in Intel Xeon Phi Processor High Performance Programming: Knights Landing Edition, J. Jeffers, J. Reinders, A. Sodani, Eds. Morgan Kaufmann.</li>
-<li>Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency. 2016 International Conference for High Performance Computing. In press.</li>
+<li>Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. <a class="reference external" href="http://dl.acm.org/citation.cfm?id=3014915">Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency.</a> 2016 High Performance Computing, Networking, Storage and Analysis, SC16: International Conference (pp. 82-95).</li>
 <li>Brown, W.M., Carrillo, J.-M.Y., Gavhane, N., Thakkar, F.M., Plimpton, S.J. Optimizing Legacy Molecular Dynamics Software with Directive-Based Offload. Computer Physics Communications. 2015. 195: p. 95-101.</li>
 </ul>
 </div>
diff -Naur lammps-19May17/doc/html/accelerate_kokkos.html lammps-20Jun17/doc/html/accelerate_kokkos.html
--- lammps-19May17/doc/html/accelerate_kokkos.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/accelerate_kokkos.html	2017-06-20 14:03:17.434439193 -0600
@@ -138,7 +138,7 @@
       <div class="wy-nav-content">
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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diff -Naur lammps-19May17/doc/html/accelerate_omp.html lammps-20Jun17/doc/html/accelerate_omp.html
--- lammps-19May17/doc/html/accelerate_omp.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/accelerate_omp.html	2017-06-20 14:03:17.453439759 -0600
@@ -138,7 +138,7 @@
       <div class="wy-nav-content">
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           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/accelerate_opt.html lammps-20Jun17/doc/html/accelerate_opt.html
--- lammps-19May17/doc/html/accelerate_opt.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/accelerate_opt.html	2017-06-20 14:03:17.472440325 -0600
@@ -138,7 +138,7 @@
       <div class="wy-nav-content">
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           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_charmm.html lammps-20Jun17/doc/html/angle_charmm.html
--- lammps-19May17/doc/html/angle_charmm.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/angle_charmm.html	2017-06-20 14:03:17.471440295 -0600
@@ -168,7 +168,7 @@
       <div class="wy-nav-content">
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_class2.html lammps-20Jun17/doc/html/angle_class2.html
--- lammps-19May17/doc/html/angle_class2.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/angle_class2.html	2017-06-20 14:03:17.437439283 -0600
@@ -168,7 +168,7 @@
       <div class="wy-nav-content">
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_coeff.html lammps-20Jun17/doc/html/angle_coeff.html
--- lammps-19May17/doc/html/angle_coeff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/angle_coeff.html	2017-06-20 14:03:17.453439759 -0600
@@ -242,7 +242,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_cosine.html lammps-20Jun17/doc/html/angle_cosine.html
--- lammps-19May17/doc/html/angle_cosine.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/angle_cosine.html	2017-06-20 14:03:17.418438715 -0600
@@ -168,7 +168,7 @@
       <div class="wy-nav-content">
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           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_cosine_delta.html lammps-20Jun17/doc/html/angle_cosine_delta.html
--- lammps-19May17/doc/html/angle_cosine_delta.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/angle_cosine_delta.html	2017-06-20 14:03:17.471440295 -0600
@@ -168,7 +168,7 @@
       <div class="wy-nav-content">
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_cosine_periodic.html lammps-20Jun17/doc/html/angle_cosine_periodic.html
--- lammps-19May17/doc/html/angle_cosine_periodic.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/angle_cosine_periodic.html	2017-06-20 14:03:17.426438955 -0600
@@ -168,7 +168,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_cosine_shift.html lammps-20Jun17/doc/html/angle_cosine_shift.html
--- lammps-19May17/doc/html/angle_cosine_shift.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/angle_cosine_shift.html	2017-06-20 14:03:17.431439103 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_cosine_shift_exp.html lammps-20Jun17/doc/html/angle_cosine_shift_exp.html
--- lammps-19May17/doc/html/angle_cosine_shift_exp.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/angle_cosine_shift_exp.html	2017-06-20 14:03:17.451439699 -0600
@@ -168,7 +168,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_cosine_squared.html lammps-20Jun17/doc/html/angle_cosine_squared.html
--- lammps-19May17/doc/html/angle_cosine_squared.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/angle_cosine_squared.html	2017-06-20 14:03:17.428439013 -0600
@@ -168,7 +168,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_dipole.html lammps-20Jun17/doc/html/angle_dipole.html
--- lammps-19May17/doc/html/angle_dipole.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/angle_dipole.html	2017-06-20 14:03:17.427438984 -0600
@@ -168,7 +168,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_fourier.html lammps-20Jun17/doc/html/angle_fourier.html
--- lammps-19May17/doc/html/angle_fourier.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/angle_fourier.html	2017-06-20 14:03:17.426438955 -0600
@@ -168,7 +168,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_fourier_simple.html lammps-20Jun17/doc/html/angle_fourier_simple.html
--- lammps-19May17/doc/html/angle_fourier_simple.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/angle_fourier_simple.html	2017-06-20 14:03:17.437439283 -0600
@@ -168,7 +168,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_harmonic.html lammps-20Jun17/doc/html/angle_harmonic.html
--- lammps-19May17/doc/html/angle_harmonic.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/angle_harmonic.html	2017-06-20 14:03:17.456439849 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_hybrid.html lammps-20Jun17/doc/html/angle_hybrid.html
--- lammps-19May17/doc/html/angle_hybrid.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/angle_hybrid.html	2017-06-20 14:03:17.457439879 -0600
@@ -168,7 +168,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_none.html lammps-20Jun17/doc/html/angle_none.html
--- lammps-19May17/doc/html/angle_none.html	2017-05-19 07:55:45.000000000 -0600
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@@ -168,7 +168,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_quartic.html lammps-20Jun17/doc/html/angle_quartic.html
--- lammps-19May17/doc/html/angle_quartic.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/angle_quartic.html	2017-06-20 14:03:17.424438895 -0600
@@ -168,7 +168,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_sdk.html lammps-20Jun17/doc/html/angle_sdk.html
--- lammps-19May17/doc/html/angle_sdk.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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--- lammps-19May17/doc/html/angle_style.html	2017-05-19 07:55:45.000000000 -0600
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+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angle_zero.html lammps-20Jun17/doc/html/angle_zero.html
--- lammps-19May17/doc/html/angle_zero.html	2017-05-19 07:55:45.000000000 -0600
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+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/angles.html lammps-20Jun17/doc/html/angles.html
--- lammps-19May17/doc/html/angles.html	2017-05-19 07:55:45.000000000 -0600
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           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/comm_style.html lammps-20Jun17/doc/html/comm_style.html
--- lammps-19May17/doc/html/comm_style.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/comm_style.html	2017-06-20 14:03:17.425438925 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/commands.html lammps-20Jun17/doc/html/commands.html
--- lammps-19May17/doc/html/commands.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/commands.html	2017-06-20 14:03:17.426438955 -0600
@@ -234,7 +234,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute.html lammps-20Jun17/doc/html/compute.html
--- lammps-19May17/doc/html/compute.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute.html	2017-06-20 14:03:17.474440385 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_ackland_atom.html lammps-20Jun17/doc/html/compute_ackland_atom.html
--- lammps-19May17/doc/html/compute_ackland_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_ackland_atom.html	2017-06-20 14:03:17.419438745 -0600
@@ -115,6 +115,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_angle.html lammps-20Jun17/doc/html/compute_angle.html
--- lammps-19May17/doc/html/compute_angle.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_angle.html	2017-06-20 14:03:17.472440325 -0600
@@ -115,6 +115,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_angle_local.html lammps-20Jun17/doc/html/compute_angle_local.html
--- lammps-19May17/doc/html/compute_angle_local.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_angle_local.html	2017-06-20 14:03:17.437439283 -0600
@@ -115,6 +115,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_angmom_chunk.html lammps-20Jun17/doc/html/compute_angmom_chunk.html
--- lammps-19May17/doc/html/compute_angmom_chunk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_angmom_chunk.html	2017-06-20 14:03:17.469440236 -0600
@@ -115,6 +115,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_basal_atom.html lammps-20Jun17/doc/html/compute_basal_atom.html
--- lammps-19May17/doc/html/compute_basal_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_basal_atom.html	2017-06-20 14:03:17.451439699 -0600
@@ -115,6 +115,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_body_local.html lammps-20Jun17/doc/html/compute_body_local.html
--- lammps-19May17/doc/html/compute_body_local.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_body_local.html	2017-06-20 14:03:17.436439253 -0600
@@ -115,6 +115,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_bond.html lammps-20Jun17/doc/html/compute_bond.html
--- lammps-19May17/doc/html/compute_bond.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_bond.html	2017-06-20 14:03:17.458439909 -0600
@@ -115,6 +115,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_bond_local.html lammps-20Jun17/doc/html/compute_bond_local.html
--- lammps-19May17/doc/html/compute_bond_local.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_bond_local.html	2017-06-20 14:03:17.453439759 -0600
@@ -115,6 +115,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_centro_atom.html lammps-20Jun17/doc/html/compute_centro_atom.html
--- lammps-19May17/doc/html/compute_centro_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_centro_atom.html	2017-06-20 14:03:17.423438865 -0600
@@ -116,6 +116,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_chunk_atom.html lammps-20Jun17/doc/html/compute_chunk_atom.html
--- lammps-19May17/doc/html/compute_chunk_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_chunk_atom.html	2017-06-20 14:03:17.472440325 -0600
@@ -116,6 +116,7 @@
 </li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_cluster_atom.html lammps-20Jun17/doc/html/compute_cluster_atom.html
--- lammps-19May17/doc/html/compute_cluster_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_cluster_atom.html	2017-06-20 14:03:17.431439103 -0600
@@ -115,6 +115,7 @@
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_cna_atom.html lammps-20Jun17/doc/html/compute_cna_atom.html
--- lammps-19May17/doc/html/compute_cna_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_cna_atom.html	2017-06-20 14:03:17.471440295 -0600
@@ -34,7 +34,7 @@
   
     <link rel="top" title="LAMMPS documentation" href="index.html"/>
         <link rel="up" title="Computes" href="computes.html"/>
-        <link rel="next" title="compute com command" href="compute_com.html"/>
+        <link rel="next" title="compute cnp/atom command" href="compute_cnp_atom.html"/>
         <link rel="prev" title="compute cluster/atom command" href="compute_cluster_atom.html"/> 
 
   
@@ -115,6 +115,7 @@
 <li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
 </ul>
 </li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -270,7 +271,7 @@
   
     <div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
       
-        <a href="compute_com.html" class="btn btn-neutral float-right" title="compute com command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
+        <a href="compute_cnp_atom.html" class="btn btn-neutral float-right" title="compute cnp/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
       
       
         <a href="compute_cluster_atom.html" class="btn btn-neutral" title="compute cluster/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
@@ -306,7 +307,7 @@
 Analysis) pattern for each atom in the group.  In solid-state systems
 the CNA pattern is a useful measure of the local crystal structure
 around an atom.  The CNA methodology is described in <a class="reference internal" href="#faken"><span>(Faken)</span></a>
-and <a class="reference internal" href="#tsuzuki"><span>(Tsuzuki)</span></a>.</p>
+and <a class="reference internal" href="#tsuzuki1"><span>(Tsuzuki)</span></a>.</p>
 <p>Currently, there are five kinds of CNA patterns LAMMPS recognizes:</p>
 <ul class="simple">
 <li>fcc = 1</li>
@@ -360,7 +361,7 @@
 <p><strong>Default:</strong> none</p>
 <hr class="docutils" />
 <p id="faken"><strong>(Faken)</strong> Faken, Jonsson, Comput Mater Sci, 2, 279 (1994).</p>
-<p id="tsuzuki"><strong>(Tsuzuki)</strong> Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007).</p>
+<p id="tsuzuki1"><strong>(Tsuzuki)</strong> Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007).</p>
 </div>
 </div>
 
@@ -371,7 +372,7 @@
   
     <div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
       
-        <a href="compute_com.html" class="btn btn-neutral float-right" title="compute com command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
+        <a href="compute_cnp_atom.html" class="btn btn-neutral float-right" title="compute cnp/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
       
       
         <a href="compute_cluster_atom.html" class="btn btn-neutral" title="compute cluster/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
diff -Naur lammps-19May17/doc/html/compute_cnp_atom.html lammps-20Jun17/doc/html/compute_cnp_atom.html
--- lammps-19May17/doc/html/compute_cnp_atom.html	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/doc/html/compute_cnp_atom.html	2017-06-20 14:03:17.419438745 -0600
@@ -0,0 +1,449 @@
+
+
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+              <p class="caption"><span class="caption-text">User Documentation</span></p>
+<ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+<p class="caption"><span class="caption-text">Index</span></p>
+<ul class="current">
+<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
+<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
+<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2 current"><a class="current reference internal" href="">compute cnp/atom command</a><ul>
+<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_global_atom.html">compute global/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
+<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
+<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
+<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
+<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
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+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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+    <li>compute cnp/atom command</li>
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+            <a href="Section_commands.html#comm">Commands</a>
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+            
+  <div class="section" id="compute-cnp-atom-command">
+<span id="index-0"></span><h1>compute cnp/atom command</h1>
+<div class="section" id="syntax">
+<h2>Syntax</h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID cnp/atom cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>cnp/atom = style name of this compute command</li>
+<li>cutoff = cutoff distance for nearest neighbors (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples</h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all cnp/atom 3.08
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description</h2>
+<p>Define a computation that calculates the Common Neighborhood
+Parameter (CNP) for each atom in the group.  In solid-state systems
+the CNP is a useful measure of the local crystal structure
+around an atom and can be used to characterize whether the
+atom is part of a perfect lattice, a local defect (e.g. a dislocation
+or stacking fault), or at a surface.</p>
+<p>The value of the CNP parameter will be 0.0 for atoms not in the
+specified compute group.  Note that normally a CNP calculation should
+only be performed on single component systems.</p>
+<p>This parameter is computed using the following formula from
+<a class="reference internal" href="#tsuzuki2"><span>(Tsuzuki)</span></a></p>
+<img alt="_images/cnp_eq.jpg" class="align-center" src="_images/cnp_eq.jpg" />
+<p>where the index <em>j</em> goes over the <em>n</em>i nearest neighbors of atom
+<em>i</em>, and the index <em>k</em> goes over the <em>n</em>ij common nearest neighbors
+between atom <em>i</em> and atom <em>j</em>. Rik and Rjk are the vectors connecting atom
+<em>k</em> to atoms <em>i</em> and <em>j</em>.  The quantity in the double sum is computed
+for each atom.</p>
+<p>The CNP calculation is sensitive to the specified cutoff value.
+You should ensure that the appropriate nearest neighbors of an atom are
+found within the cutoff distance for the presumed crystal structure.
+E.g. 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest
+neighbors for perfect BCC crystals.  These formulas can be used to
+obtain a good cutoff distance:</p>
+<img alt="_images/cnp_cutoff.jpg" class="align-center" src="_images/cnp_cutoff.jpg" />
+<p>where a is the lattice constant for the crystal structure concerned
+and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a
+for HCP crystals.</p>
+<p>Also note that since the CNP calculation in LAMMPS uses the neighbors
+of an owned atom to find the nearest neighbors of a ghost atom, the
+following relation should also be satisfied:</p>
+<img alt="_images/cnp_cutoff2.jpg" class="align-center" src="_images/cnp_cutoff2.jpg" />
+<p>where Rc is the cutoff distance of the potential, Rs is the skin
+distance as specified by the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> command, and
+cutoff is the argument used with the compute cnp/atom command.  LAMMPS
+will issue a warning if this is not the case.</p>
+<p>The neighbor list needed to compute this quantity is constructed each
+time the calculation is performed (e.g. each time a snapshot of atoms
+is dumped).  Thus it can be inefficient to compute/dump this quantity
+too frequently or to have multiple compute/dump commands, each with a
+<em>cnp/atom</em> style.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, which can be accessed by
+any command that uses per-atom values from a compute as input.  See
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section 6.15</span></a> for an overview of
+LAMMPS output options.</p>
+<p>The per-atom vector values will be real positive numbers. Some typical CNP
+values:</p>
+<div class="highlight-python"><div class="highlight"><pre>FCC lattice = 0.0
+BCC lattice = 0.0
+HCP lattice = 4.4
+
+FCC (111) surface ~ 13.0
+FCC (100) surface ~ 26.5
+FCC dislocation core ~ 11
+</pre></div>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions</h2>
+<p>This compute is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands</h2>
+<p><a class="reference internal" href="compute_cna_atom.html"><em>compute cna/atom</em></a>
+<a class="reference internal" href="compute_centro_atom.html"><em>compute centro/atom</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="tsuzuki2"><strong>(Tsuzuki)</strong> Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007).</p>
+</div>
+</div>
+
+
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+      
+    </div>
+  
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\ No newline at end of file
diff -Naur lammps-19May17/doc/html/compute_com.html lammps-20Jun17/doc/html/compute_com.html
--- lammps-19May17/doc/html/compute_com.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_com.html	2017-06-20 14:03:17.469440236 -0600
@@ -35,7 +35,7 @@
     <link rel="top" title="LAMMPS documentation" href="index.html"/>
         <link rel="up" title="Computes" href="computes.html"/>
         <link rel="next" title="compute com/chunk command" href="compute_com_chunk.html"/>
-        <link rel="prev" title="compute cna/atom command" href="compute_cna_atom.html"/> 
+        <link rel="prev" title="compute cnp/atom command" href="compute_cnp_atom.html"/> 
 
   
   <script src="_static/js/modernizr.min.js"></script>
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="">compute com command</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
 <li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -273,7 +274,7 @@
         <a href="compute_com_chunk.html" class="btn btn-neutral float-right" title="compute com/chunk command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
       
       
-        <a href="compute_cna_atom.html" class="btn btn-neutral" title="compute cna/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
+        <a href="compute_cnp_atom.html" class="btn btn-neutral" title="compute cnp/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
       
     </div>
   
@@ -346,7 +347,7 @@
         <a href="compute_com_chunk.html" class="btn btn-neutral float-right" title="compute com/chunk command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
       
       
-        <a href="compute_cna_atom.html" class="btn btn-neutral" title="compute cna/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
+        <a href="compute_cnp_atom.html" class="btn btn-neutral" title="compute cnp/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
       
     </div>
   
diff -Naur lammps-19May17/doc/html/compute_com_chunk.html lammps-20Jun17/doc/html/compute_com_chunk.html
--- lammps-19May17/doc/html/compute_com_chunk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_com_chunk.html	2017-06-20 14:03:17.431439103 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="">compute com/chunk command</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_contact_atom.html lammps-20Jun17/doc/html/compute_contact_atom.html
--- lammps-19May17/doc/html/compute_contact_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_contact_atom.html	2017-06-20 14:03:17.418438715 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="">compute contact/atom command</a><ul>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_coord_atom.html lammps-20Jun17/doc/html/compute_coord_atom.html
--- lammps-19May17/doc/html/compute_coord_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_coord_atom.html	2017-06-20 14:03:17.470440265 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_damage_atom.html lammps-20Jun17/doc/html/compute_damage_atom.html
--- lammps-19May17/doc/html/compute_damage_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_damage_atom.html	2017-06-20 14:03:17.469440236 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_dihedral.html lammps-20Jun17/doc/html/compute_dihedral.html
--- lammps-19May17/doc/html/compute_dihedral.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_dihedral.html	2017-06-20 14:03:17.472440325 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_dihedral_local.html lammps-20Jun17/doc/html/compute_dihedral_local.html
--- lammps-19May17/doc/html/compute_dihedral_local.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_dihedral_local.html	2017-06-20 14:03:17.473440355 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_dilatation_atom.html lammps-20Jun17/doc/html/compute_dilatation_atom.html
--- lammps-19May17/doc/html/compute_dilatation_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_dilatation_atom.html	2017-06-20 14:03:17.424438895 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_dipole_chunk.html lammps-20Jun17/doc/html/compute_dipole_chunk.html
--- lammps-19May17/doc/html/compute_dipole_chunk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_dipole_chunk.html	2017-06-20 14:03:17.429439043 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_displace_atom.html lammps-20Jun17/doc/html/compute_displace_atom.html
--- lammps-19May17/doc/html/compute_displace_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_displace_atom.html	2017-06-20 14:03:17.454439789 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_dpd.html lammps-20Jun17/doc/html/compute_dpd.html
--- lammps-19May17/doc/html/compute_dpd.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_dpd.html	2017-06-20 14:03:17.428439013 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_dpd_atom.html lammps-20Jun17/doc/html/compute_dpd_atom.html
--- lammps-19May17/doc/html/compute_dpd_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_dpd_atom.html	2017-06-20 14:03:17.431439103 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_erotate_asphere.html lammps-20Jun17/doc/html/compute_erotate_asphere.html
--- lammps-19May17/doc/html/compute_erotate_asphere.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_erotate_asphere.html	2017-06-20 14:03:17.457439879 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -250,7 +251,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_erotate_rigid.html lammps-20Jun17/doc/html/compute_erotate_rigid.html
--- lammps-19May17/doc/html/compute_erotate_rigid.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_erotate_rigid.html	2017-06-20 14:03:17.430439073 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_erotate_sphere.html lammps-20Jun17/doc/html/compute_erotate_sphere.html
--- lammps-19May17/doc/html/compute_erotate_sphere.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_erotate_sphere.html	2017-06-20 14:03:17.428439013 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_erotate_sphere_atom.html lammps-20Jun17/doc/html/compute_erotate_sphere_atom.html
--- lammps-19May17/doc/html/compute_erotate_sphere_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_erotate_sphere_atom.html	2017-06-20 14:03:17.436439253 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_event_displace.html lammps-20Jun17/doc/html/compute_event_displace.html
--- lammps-19May17/doc/html/compute_event_displace.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_event_displace.html	2017-06-20 14:03:17.471440295 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_fep.html lammps-20Jun17/doc/html/compute_fep.html
--- lammps-19May17/doc/html/compute_fep.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_fep.html	2017-06-20 14:03:17.457439879 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_global_atom.html lammps-20Jun17/doc/html/compute_global_atom.html
--- lammps-19May17/doc/html/compute_global_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_global_atom.html	2017-06-20 14:03:17.434439193 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_group_group.html lammps-20Jun17/doc/html/compute_group_group.html
--- lammps-19May17/doc/html/compute_group_group.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_group_group.html	2017-06-20 14:03:17.431439103 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_gyration.html lammps-20Jun17/doc/html/compute_gyration.html
--- lammps-19May17/doc/html/compute_gyration.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_gyration.html	2017-06-20 14:03:17.458439909 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_gyration_chunk.html lammps-20Jun17/doc/html/compute_gyration_chunk.html
--- lammps-19May17/doc/html/compute_gyration_chunk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_gyration_chunk.html	2017-06-20 14:03:17.417438685 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -250,7 +251,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_heat_flux.html lammps-20Jun17/doc/html/compute_heat_flux.html
--- lammps-19May17/doc/html/compute_heat_flux.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_heat_flux.html	2017-06-20 14:03:17.470440265 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_hexorder_atom.html lammps-20Jun17/doc/html/compute_hexorder_atom.html
--- lammps-19May17/doc/html/compute_hexorder_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_hexorder_atom.html	2017-06-20 14:03:17.474440385 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_improper.html lammps-20Jun17/doc/html/compute_improper.html
--- lammps-19May17/doc/html/compute_improper.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_improper.html	2017-06-20 14:03:17.435439223 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_improper_local.html lammps-20Jun17/doc/html/compute_improper_local.html
--- lammps-19May17/doc/html/compute_improper_local.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_improper_local.html	2017-06-20 14:03:17.431439103 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_inertia_chunk.html lammps-20Jun17/doc/html/compute_inertia_chunk.html
--- lammps-19May17/doc/html/compute_inertia_chunk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_inertia_chunk.html	2017-06-20 14:03:17.429439043 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_ke.html lammps-20Jun17/doc/html/compute_ke.html
--- lammps-19May17/doc/html/compute_ke.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_ke.html	2017-06-20 14:03:17.419438745 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_ke_atom.html lammps-20Jun17/doc/html/compute_ke_atom.html
--- lammps-19May17/doc/html/compute_ke_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_ke_atom.html	2017-06-20 14:03:17.428439013 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_ke_atom_eff.html lammps-20Jun17/doc/html/compute_ke_atom_eff.html
--- lammps-19May17/doc/html/compute_ke_atom_eff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_ke_atom_eff.html	2017-06-20 14:03:17.470440265 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_ke_eff.html lammps-20Jun17/doc/html/compute_ke_eff.html
--- lammps-19May17/doc/html/compute_ke_eff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_ke_eff.html	2017-06-20 14:03:17.436439253 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -250,7 +251,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_ke_rigid.html lammps-20Jun17/doc/html/compute_ke_rigid.html
--- lammps-19May17/doc/html/compute_ke_rigid.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_ke_rigid.html	2017-06-20 14:03:17.418438715 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_meso_e_atom.html lammps-20Jun17/doc/html/compute_meso_e_atom.html
--- lammps-19May17/doc/html/compute_meso_e_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_meso_e_atom.html	2017-06-20 14:03:17.437439283 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_meso_rho_atom.html lammps-20Jun17/doc/html/compute_meso_rho_atom.html
--- lammps-19May17/doc/html/compute_meso_rho_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_meso_rho_atom.html	2017-06-20 14:03:17.426438955 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_meso_t_atom.html lammps-20Jun17/doc/html/compute_meso_t_atom.html
--- lammps-19May17/doc/html/compute_meso_t_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_meso_t_atom.html	2017-06-20 14:03:17.434439193 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_modify.html lammps-20Jun17/doc/html/compute_modify.html
--- lammps-19May17/doc/html/compute_modify.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_modify.html	2017-06-20 14:03:17.454439789 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_msd.html lammps-20Jun17/doc/html/compute_msd.html
--- lammps-19May17/doc/html/compute_msd.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_msd.html	2017-06-20 14:03:17.456439849 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_msd_chunk.html lammps-20Jun17/doc/html/compute_msd_chunk.html
--- lammps-19May17/doc/html/compute_msd_chunk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_msd_chunk.html	2017-06-20 14:03:17.435439223 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_msd_nongauss.html lammps-20Jun17/doc/html/compute_msd_nongauss.html
--- lammps-19May17/doc/html/compute_msd_nongauss.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_msd_nongauss.html	2017-06-20 14:03:17.473440355 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_omega_chunk.html lammps-20Jun17/doc/html/compute_omega_chunk.html
--- lammps-19May17/doc/html/compute_omega_chunk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_omega_chunk.html	2017-06-20 14:03:17.455439819 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_orientorder_atom.html lammps-20Jun17/doc/html/compute_orientorder_atom.html
--- lammps-19May17/doc/html/compute_orientorder_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_orientorder_atom.html	2017-06-20 14:03:17.420438775 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_pair.html lammps-20Jun17/doc/html/compute_pair.html
--- lammps-19May17/doc/html/compute_pair.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_pair.html	2017-06-20 14:03:17.458439909 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_pair_local.html lammps-20Jun17/doc/html/compute_pair_local.html
--- lammps-19May17/doc/html/compute_pair_local.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_pair_local.html	2017-06-20 14:03:17.429439043 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_pe.html lammps-20Jun17/doc/html/compute_pe.html
--- lammps-19May17/doc/html/compute_pe.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_pe.html	2017-06-20 14:03:17.454439789 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_pe_atom.html lammps-20Jun17/doc/html/compute_pe_atom.html
--- lammps-19May17/doc/html/compute_pe_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_pe_atom.html	2017-06-20 14:03:17.455439819 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_plasticity_atom.html lammps-20Jun17/doc/html/compute_plasticity_atom.html
--- lammps-19May17/doc/html/compute_plasticity_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_plasticity_atom.html	2017-06-20 14:03:17.428439013 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_pressure.html lammps-20Jun17/doc/html/compute_pressure.html
--- lammps-19May17/doc/html/compute_pressure.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_pressure.html	2017-06-20 14:03:17.468440207 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_property_atom.html lammps-20Jun17/doc/html/compute_property_atom.html
--- lammps-19May17/doc/html/compute_property_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_property_atom.html	2017-06-20 14:03:17.471440295 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_property_chunk.html lammps-20Jun17/doc/html/compute_property_chunk.html
--- lammps-19May17/doc/html/compute_property_chunk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_property_chunk.html	2017-06-20 14:03:17.458439909 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_property_local.html lammps-20Jun17/doc/html/compute_property_local.html
--- lammps-19May17/doc/html/compute_property_local.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_property_local.html	2017-06-20 14:03:17.451439699 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_rdf.html lammps-20Jun17/doc/html/compute_rdf.html
--- lammps-19May17/doc/html/compute_rdf.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_rdf.html	2017-06-20 14:03:17.426438955 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_reduce.html lammps-20Jun17/doc/html/compute_reduce.html
--- lammps-19May17/doc/html/compute_reduce.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_reduce.html	2017-06-20 14:03:17.468440207 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_rigid_local.html lammps-20Jun17/doc/html/compute_rigid_local.html
--- lammps-19May17/doc/html/compute_rigid_local.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_rigid_local.html	2017-06-20 14:03:17.427438984 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_saed.html lammps-20Jun17/doc/html/compute_saed.html
--- lammps-19May17/doc/html/compute_saed.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_saed.html	2017-06-20 14:03:17.469440236 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -403,15 +404,11 @@
 <p>Coefficients parameterized by <a class="reference internal" href="#fox"><span>(Fox)</span></a> are assigned for each
 atom type designating the chemical symbol and charge of each atom
 type. Valid chemical symbols for compute saed are:</p>
-<dl class="docutils">
-<dt>H:      He:      Li:      Be:       B:</dt>
-<dd><blockquote class="first">
-<div>C:       N:       O:       F:      Ne:</div></blockquote>
-<dl class="docutils">
-<dt>Na:      Mg:      Al:      Si:       P:</dt>
-<dd>S:      Cl:      Ar:       K:      Ca:</dd>
-</dl>
-<p class="last">Sc:      Ti:       V:      Cr:      Mn:
+<p>H:       He:      Li:      Be:       B:
+C:        N:       O:       F:      Ne:
+Na:      Mg:      Al:      Si:       P:
+S:       Cl:      Ar:       K:      Ca:
+Sc:      Ti:       V:      Cr:      Mn:
 Fe:      Co:      Ni:      Cu:      Zn:
 Ga:      Ge:      As:      Se:      Br:
 Kr:      Rb:      Sr:       Y:      Zr:
@@ -427,8 +424,6 @@
 Rn:      Fr:      Ra:      Ac:      Th:
 Pa:       U:      Np:      Pu:      Am:
 Cm:      Bk:      Cf:tb(c=5,s=:)</p>
-</dd>
-</dl>
 <p>If the <em>echo</em> keyword is specified, compute saed will provide extra
 reporting information to the screen.</p>
 <p><strong>Output info:</strong></p>
diff -Naur lammps-19May17/doc/html/compute_slice.html lammps-20Jun17/doc/html/compute_slice.html
--- lammps-19May17/doc/html/compute_slice.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_slice.html	2017-06-20 14:03:17.470440265 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_contact_radius.html lammps-20Jun17/doc/html/compute_smd_contact_radius.html
--- lammps-19May17/doc/html/compute_smd_contact_radius.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_contact_radius.html	2017-06-20 14:03:17.458439909 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_damage.html lammps-20Jun17/doc/html/compute_smd_damage.html
--- lammps-19May17/doc/html/compute_smd_damage.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_damage.html	2017-06-20 14:03:17.427438984 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_hourglass_error.html lammps-20Jun17/doc/html/compute_smd_hourglass_error.html
--- lammps-19May17/doc/html/compute_smd_hourglass_error.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_hourglass_error.html	2017-06-20 14:03:17.425438925 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_internal_energy.html lammps-20Jun17/doc/html/compute_smd_internal_energy.html
--- lammps-19May17/doc/html/compute_smd_internal_energy.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_internal_energy.html	2017-06-20 14:03:17.437439283 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_plastic_strain.html lammps-20Jun17/doc/html/compute_smd_plastic_strain.html
--- lammps-19May17/doc/html/compute_smd_plastic_strain.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_plastic_strain.html	2017-06-20 14:03:17.472440325 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_plastic_strain_rate.html lammps-20Jun17/doc/html/compute_smd_plastic_strain_rate.html
--- lammps-19May17/doc/html/compute_smd_plastic_strain_rate.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_plastic_strain_rate.html	2017-06-20 14:03:17.451439699 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_rho.html lammps-20Jun17/doc/html/compute_smd_rho.html
--- lammps-19May17/doc/html/compute_smd_rho.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_rho.html	2017-06-20 14:03:17.437439283 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_tlsph_defgrad.html lammps-20Jun17/doc/html/compute_smd_tlsph_defgrad.html
--- lammps-19May17/doc/html/compute_smd_tlsph_defgrad.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_tlsph_defgrad.html	2017-06-20 14:03:17.454439789 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_tlsph_dt.html lammps-20Jun17/doc/html/compute_smd_tlsph_dt.html
--- lammps-19May17/doc/html/compute_smd_tlsph_dt.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_tlsph_dt.html	2017-06-20 14:03:17.474440385 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_tlsph_num_neighs.html lammps-20Jun17/doc/html/compute_smd_tlsph_num_neighs.html
--- lammps-19May17/doc/html/compute_smd_tlsph_num_neighs.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_tlsph_num_neighs.html	2017-06-20 14:03:17.458439909 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_tlsph_shape.html lammps-20Jun17/doc/html/compute_smd_tlsph_shape.html
--- lammps-19May17/doc/html/compute_smd_tlsph_shape.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_tlsph_shape.html	2017-06-20 14:03:17.455439819 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_tlsph_strain.html lammps-20Jun17/doc/html/compute_smd_tlsph_strain.html
--- lammps-19May17/doc/html/compute_smd_tlsph_strain.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_tlsph_strain.html	2017-06-20 14:03:17.468440207 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_tlsph_strain_rate.html lammps-20Jun17/doc/html/compute_smd_tlsph_strain_rate.html
--- lammps-19May17/doc/html/compute_smd_tlsph_strain_rate.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_tlsph_strain_rate.html	2017-06-20 14:03:17.428439013 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_tlsph_stress.html lammps-20Jun17/doc/html/compute_smd_tlsph_stress.html
--- lammps-19May17/doc/html/compute_smd_tlsph_stress.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_tlsph_stress.html	2017-06-20 14:03:17.459439938 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_triangle_mesh_vertices.html lammps-20Jun17/doc/html/compute_smd_triangle_mesh_vertices.html
--- lammps-19May17/doc/html/compute_smd_triangle_mesh_vertices.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_triangle_mesh_vertices.html	2017-06-20 14:03:17.456439849 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_ulsph_num_neighs.html lammps-20Jun17/doc/html/compute_smd_ulsph_num_neighs.html
--- lammps-19May17/doc/html/compute_smd_ulsph_num_neighs.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_ulsph_num_neighs.html	2017-06-20 14:03:17.434439193 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_ulsph_strain.html lammps-20Jun17/doc/html/compute_smd_ulsph_strain.html
--- lammps-19May17/doc/html/compute_smd_ulsph_strain.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_ulsph_strain.html	2017-06-20 14:03:17.419438745 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_ulsph_strain_rate.html lammps-20Jun17/doc/html/compute_smd_ulsph_strain_rate.html
--- lammps-19May17/doc/html/compute_smd_ulsph_strain_rate.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_ulsph_strain_rate.html	2017-06-20 14:03:17.423438865 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_ulsph_stress.html lammps-20Jun17/doc/html/compute_smd_ulsph_stress.html
--- lammps-19May17/doc/html/compute_smd_ulsph_stress.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_ulsph_stress.html	2017-06-20 14:03:17.425438925 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_smd_vol.html lammps-20Jun17/doc/html/compute_smd_vol.html
--- lammps-19May17/doc/html/compute_smd_vol.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_smd_vol.html	2017-06-20 14:03:17.423438865 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_sna_atom.html lammps-20Jun17/doc/html/compute_sna_atom.html
--- lammps-19May17/doc/html/compute_sna_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_sna_atom.html	2017-06-20 14:03:17.430439073 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -494,11 +495,12 @@
 the numbers of columns are 930, 2790, and 5580, respectively.</p>
 <p>If the <em>quadratic</em> keyword value is set to 1, then additional
 columns are appended to each per-atom array, corresponding to
-a matrix of quantities that are products of two bispectrum components. If the
-number of bispectrum components is <em>K</em>, then the number of matrix elements
-is <em>K</em>^2. These are output in subblocks of <em>K</em>^2 columns, using the same
-ordering of columns and sub-blocks as was used for the bispectrum
-components.</p>
+the products of all distinct pairs of  bispectrum components. If the
+number of bispectrum components is <em>K</em>, then the number of distinct pairs
+is  <em>K</em>(<em>K</em>+1)/2. These are output in subblocks of  <em>K</em>(<em>K</em>+1)/2 columns, using the same
+ordering of sub-blocks as was used for the bispectrum
+components. Within each sub-block, the ordering is upper-triangular,
+(1,1),(1,2)...(1,<em>K</em>),(2,1)...(<em>K</em>-1,<em>K</em>-1),(<em>K</em>-1,<em>K</em>),(<em>K</em>,<em>K</em>)</p>
 <p>These values can be accessed by any command that uses per-atom values
 from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section 6.15</span></a> for an overview of LAMMPS output
 options.</p>
diff -Naur lammps-19May17/doc/html/compute_stress_atom.html lammps-20Jun17/doc/html/compute_stress_atom.html
--- lammps-19May17/doc/html/compute_stress_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_stress_atom.html	2017-06-20 14:03:17.419438745 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_tally.html lammps-20Jun17/doc/html/compute_tally.html
--- lammps-19May17/doc/html/compute_tally.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_tally.html	2017-06-20 14:03:17.428439013 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp.html lammps-20Jun17/doc/html/compute_temp.html
--- lammps-19May17/doc/html/compute_temp.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp.html	2017-06-20 14:03:17.434439193 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_asphere.html lammps-20Jun17/doc/html/compute_temp_asphere.html
--- lammps-19May17/doc/html/compute_temp_asphere.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_asphere.html	2017-06-20 14:03:17.435439223 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_body.html lammps-20Jun17/doc/html/compute_temp_body.html
--- lammps-19May17/doc/html/compute_temp_body.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_body.html	2017-06-20 14:03:17.426438955 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_chunk.html lammps-20Jun17/doc/html/compute_temp_chunk.html
--- lammps-19May17/doc/html/compute_temp_chunk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_chunk.html	2017-06-20 14:03:17.469440236 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_com.html lammps-20Jun17/doc/html/compute_temp_com.html
--- lammps-19May17/doc/html/compute_temp_com.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_com.html	2017-06-20 14:03:17.473440355 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_cs.html lammps-20Jun17/doc/html/compute_temp_cs.html
--- lammps-19May17/doc/html/compute_temp_cs.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_cs.html	2017-06-20 14:03:17.424438895 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_deform.html lammps-20Jun17/doc/html/compute_temp_deform.html
--- lammps-19May17/doc/html/compute_temp_deform.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_deform.html	2017-06-20 14:03:17.436439253 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_deform_eff.html lammps-20Jun17/doc/html/compute_temp_deform_eff.html
--- lammps-19May17/doc/html/compute_temp_deform_eff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_deform_eff.html	2017-06-20 14:03:17.457439879 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_drude.html lammps-20Jun17/doc/html/compute_temp_drude.html
--- lammps-19May17/doc/html/compute_temp_drude.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_drude.html	2017-06-20 14:03:17.438439312 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_eff.html lammps-20Jun17/doc/html/compute_temp_eff.html
--- lammps-19May17/doc/html/compute_temp_eff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_eff.html	2017-06-20 14:03:17.453439759 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_partial.html lammps-20Jun17/doc/html/compute_temp_partial.html
--- lammps-19May17/doc/html/compute_temp_partial.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_partial.html	2017-06-20 14:03:17.437439283 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_profile.html lammps-20Jun17/doc/html/compute_temp_profile.html
--- lammps-19May17/doc/html/compute_temp_profile.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_profile.html	2017-06-20 14:03:17.424438895 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_ramp.html lammps-20Jun17/doc/html/compute_temp_ramp.html
--- lammps-19May17/doc/html/compute_temp_ramp.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_ramp.html	2017-06-20 14:03:17.453439759 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_region.html lammps-20Jun17/doc/html/compute_temp_region.html
--- lammps-19May17/doc/html/compute_temp_region.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_region.html	2017-06-20 14:03:17.434439193 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_region_eff.html lammps-20Jun17/doc/html/compute_temp_region_eff.html
--- lammps-19May17/doc/html/compute_temp_region_eff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_region_eff.html	2017-06-20 14:03:17.424438895 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_rotate.html lammps-20Jun17/doc/html/compute_temp_rotate.html
--- lammps-19May17/doc/html/compute_temp_rotate.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_rotate.html	2017-06-20 14:03:17.471440295 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_temp_sphere.html lammps-20Jun17/doc/html/compute_temp_sphere.html
--- lammps-19May17/doc/html/compute_temp_sphere.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_temp_sphere.html	2017-06-20 14:03:17.473440355 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_ti.html lammps-20Jun17/doc/html/compute_ti.html
--- lammps-19May17/doc/html/compute_ti.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_ti.html	2017-06-20 14:03:17.455439819 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_torque_chunk.html lammps-20Jun17/doc/html/compute_torque_chunk.html
--- lammps-19May17/doc/html/compute_torque_chunk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_torque_chunk.html	2017-06-20 14:03:17.458439909 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_vacf.html lammps-20Jun17/doc/html/compute_vacf.html
--- lammps-19May17/doc/html/compute_vacf.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_vacf.html	2017-06-20 14:03:17.428439013 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_vcm_chunk.html lammps-20Jun17/doc/html/compute_vcm_chunk.html
--- lammps-19May17/doc/html/compute_vcm_chunk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_vcm_chunk.html	2017-06-20 14:03:17.424438895 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -250,7 +251,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_voronoi_atom.html lammps-20Jun17/doc/html/compute_voronoi_atom.html
--- lammps-19May17/doc/html/compute_voronoi_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_voronoi_atom.html	2017-06-20 14:03:17.435439223 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -251,7 +252,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/compute_xrd.html lammps-20Jun17/doc/html/compute_xrd.html
--- lammps-19May17/doc/html/compute_xrd.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/compute_xrd.html	2017-06-20 14:03:17.474440385 -0600
@@ -108,6 +108,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -252,7 +253,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/computes.html lammps-20Jun17/doc/html/computes.html
--- lammps-19May17/doc/html/computes.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/computes.html	2017-06-20 14:03:17.431439103 -0600
@@ -107,6 +107,7 @@
 <li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
@@ -243,7 +244,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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@@ -287,6 +288,7 @@
 <li class="toctree-l1"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
+<li class="toctree-l1"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="compute_com.html">compute com command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
diff -Naur lammps-19May17/doc/html/create_atoms.html lammps-20Jun17/doc/html/create_atoms.html
--- lammps-19May17/doc/html/create_atoms.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/create_atoms.html	2017-06-20 14:03:17.458439909 -0600
@@ -243,7 +243,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/create_bonds.html lammps-20Jun17/doc/html/create_bonds.html
--- lammps-19May17/doc/html/create_bonds.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/create_bonds.html	2017-06-20 14:03:17.429439043 -0600
@@ -242,7 +242,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/create_box.html lammps-20Jun17/doc/html/create_box.html
--- lammps-19May17/doc/html/create_box.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/create_box.html	2017-06-20 14:03:17.430439073 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/delete_atoms.html lammps-20Jun17/doc/html/delete_atoms.html
--- lammps-19May17/doc/html/delete_atoms.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/delete_atoms.html	2017-06-20 14:03:17.457439879 -0600
@@ -243,7 +243,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/delete_bonds.html lammps-20Jun17/doc/html/delete_bonds.html
--- lammps-19May17/doc/html/delete_bonds.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/delete_bonds.html	2017-06-20 14:03:17.451439699 -0600
@@ -242,7 +242,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dielectric.html lammps-20Jun17/doc/html/dielectric.html
--- lammps-19May17/doc/html/dielectric.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dielectric.html	2017-06-20 14:03:17.452439729 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedral_charmm.html lammps-20Jun17/doc/html/dihedral_charmm.html
--- lammps-19May17/doc/html/dihedral_charmm.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_charmm.html	2017-06-20 14:03:17.428439013 -0600
@@ -204,7 +204,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedral_class2.html lammps-20Jun17/doc/html/dihedral_class2.html
--- lammps-19May17/doc/html/dihedral_class2.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_class2.html	2017-06-20 14:03:17.418438715 -0600
@@ -204,7 +204,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedral_coeff.html lammps-20Jun17/doc/html/dihedral_coeff.html
--- lammps-19May17/doc/html/dihedral_coeff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_coeff.html	2017-06-20 14:03:17.473440355 -0600
@@ -242,7 +242,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedral_cosine_shift_exp.html lammps-20Jun17/doc/html/dihedral_cosine_shift_exp.html
--- lammps-19May17/doc/html/dihedral_cosine_shift_exp.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_cosine_shift_exp.html	2017-06-20 14:03:17.437439283 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedral_fourier.html lammps-20Jun17/doc/html/dihedral_fourier.html
--- lammps-19May17/doc/html/dihedral_fourier.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_fourier.html	2017-06-20 14:03:17.420438775 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedral_harmonic.html lammps-20Jun17/doc/html/dihedral_harmonic.html
--- lammps-19May17/doc/html/dihedral_harmonic.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_harmonic.html	2017-06-20 14:03:17.420438775 -0600
@@ -204,7 +204,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedral_helix.html lammps-20Jun17/doc/html/dihedral_helix.html
--- lammps-19May17/doc/html/dihedral_helix.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_helix.html	2017-06-20 14:03:17.420438775 -0600
@@ -204,7 +204,7 @@
       <div class="wy-nav-content">
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedral_hybrid.html lammps-20Jun17/doc/html/dihedral_hybrid.html
--- lammps-19May17/doc/html/dihedral_hybrid.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_hybrid.html	2017-06-20 14:03:17.429439043 -0600
@@ -204,7 +204,7 @@
       <div class="wy-nav-content">
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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diff -Naur lammps-19May17/doc/html/dihedral_multi_harmonic.html lammps-20Jun17/doc/html/dihedral_multi_harmonic.html
--- lammps-19May17/doc/html/dihedral_multi_harmonic.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_multi_harmonic.html	2017-06-20 14:03:17.458439909 -0600
@@ -204,7 +204,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedral_nharmonic.html lammps-20Jun17/doc/html/dihedral_nharmonic.html
--- lammps-19May17/doc/html/dihedral_nharmonic.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_nharmonic.html	2017-06-20 14:03:17.454439789 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedral_none.html lammps-20Jun17/doc/html/dihedral_none.html
--- lammps-19May17/doc/html/dihedral_none.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_none.html	2017-06-20 14:03:17.473440355 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedral_opls.html lammps-20Jun17/doc/html/dihedral_opls.html
--- lammps-19May17/doc/html/dihedral_opls.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_opls.html	2017-06-20 14:03:17.474440385 -0600
@@ -204,7 +204,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedral_quadratic.html lammps-20Jun17/doc/html/dihedral_quadratic.html
--- lammps-19May17/doc/html/dihedral_quadratic.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_quadratic.html	2017-06-20 14:03:17.437439283 -0600
@@ -204,7 +204,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedral_spherical.html lammps-20Jun17/doc/html/dihedral_spherical.html
--- lammps-19May17/doc/html/dihedral_spherical.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_spherical.html	2017-06-20 14:03:17.456439849 -0600
@@ -204,7 +204,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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@@ -244,11 +244,12 @@
 </div>
 <div class="section" id="examples">
 <h2>Examples</h2>
-<p>dihedral_coeff 1 1  286.1  1 124  1    1 90.0 0    1 90.0 0
-dihedral_coeff 1 3  69.3   1 93.9 1    1 90   0    1 90   0  &amp;</p>
-<blockquote>
-<div>49.1   0 0.00 0    1 74.4 1    0 0.00 0  &amp;
-25.2   0 0.00 0    0 0.00 0    1 48.1 1</div></blockquote>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_coeff 1 1  286.1  1 124  1    1 90.0 0    1 90.0 0
+dihedral_coeff 1 3  69.3   1 93.9 1    1 90   0    1 90   0  &amp;
+                    49.1   0 0.00 0    1 74.4 1    0 0.00 0  &amp;
+                    25.2   0 0.00 0    0 0.00 0    1 48.1 1
+</pre></div>
+</div>
 </div>
 <div class="section" id="description">
 <h2>Description</h2>
diff -Naur lammps-19May17/doc/html/dihedral_style.html lammps-20Jun17/doc/html/dihedral_style.html
--- lammps-19May17/doc/html/dihedral_style.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_style.html	2017-06-20 14:03:17.436439253 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedral_table.html lammps-20Jun17/doc/html/dihedral_table.html
--- lammps-19May17/doc/html/dihedral_table.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_table.html	2017-06-20 14:03:17.420438775 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedral_zero.html lammps-20Jun17/doc/html/dihedral_zero.html
--- lammps-19May17/doc/html/dihedral_zero.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedral_zero.html	2017-06-20 14:03:17.429439043 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dihedrals.html lammps-20Jun17/doc/html/dihedrals.html
--- lammps-19May17/doc/html/dihedrals.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dihedrals.html	2017-06-20 14:03:17.469440236 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/dimension.html lammps-20Jun17/doc/html/dimension.html
--- lammps-19May17/doc/html/dimension.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dimension.html	2017-06-20 14:03:17.455439819 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/displace_atoms.html lammps-20Jun17/doc/html/displace_atoms.html
--- lammps-19May17/doc/html/displace_atoms.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/displace_atoms.html	2017-06-20 14:03:17.457439879 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/dump.html lammps-20Jun17/doc/html/dump.html
--- lammps-19May17/doc/html/dump.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dump.html	2017-06-20 14:03:17.423438865 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/dump_h5md.html lammps-20Jun17/doc/html/dump_h5md.html
--- lammps-19May17/doc/html/dump_h5md.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dump_h5md.html	2017-06-20 14:03:17.428439013 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/dump_image.html lammps-20Jun17/doc/html/dump_image.html
--- lammps-19May17/doc/html/dump_image.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dump_image.html	2017-06-20 14:03:17.418438715 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/dump_modify.html lammps-20Jun17/doc/html/dump_modify.html
--- lammps-19May17/doc/html/dump_modify.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dump_modify.html	2017-06-20 14:03:17.419438745 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -289,7 +289,8 @@
 </li>
 <li><p class="first">keyword = <em>append</em> or <em>buffer</em> or <em>element</em> or <em>every</em> or <em>fileper</em> or <em>first</em> or <em>flush</em> or <em>format</em> or <em>image</em> or <em>label</em> or <em>nfile</em> or <em>pad</em> or <em>precision</em> or <em>region</em> or <em>scale</em> or <em>sort</em> or <em>thresh</em> or <em>unwrap</em></p>
 <pre class="literal-block">
-<em>append</em> arg = <em>yes</em> or <em>no</em>
+<em>append</em> arg = <em>yes</em> or <em>no</em> or <em>at</em> N
+  N = index of frame written upon first dump
 <em>buffer</em> arg = <em>yes</em> or <em>no</em>
 <em>element</em> args = E1 E2 ... EN, where N = # of atom types
   E1,...,EN = element name, e.g. C or Fe or Ga
@@ -314,6 +315,7 @@
 <em>region</em> arg = region-ID or &quot;none&quot;
 <em>scale</em> arg = <em>yes</em> or <em>no</em>
 <em>sfactor</em> arg = coordinate scaling factor (&gt; 0.0)
+<em>thermo</em> arg = <em>yes</em> or <em>no</em>
 <em>tfactor</em> arg = time scaling factor (&gt; 0.0)
 <em>sort</em> arg = <em>off</em> or <em>id</em> or N or -N
    off = no sorting of per-atom lines within a snapshot
@@ -412,12 +414,13 @@
 or gzipped or image/movie files.  If specified as <em>yes</em>, then dump
 snapshots are appended to the end of an existing dump file.  If
 specified as <em>no</em>, then a new dump file will be created which will
-overwrite an existing file with the same name.  This keyword can only
-take effect if the dump_modify command is used after the
-<a class="reference internal" href="dump.html"><em>dump</em></a> command, but before the first command that causes
-dump snapshots to be output, e.g. a <a class="reference internal" href="run.html"><em>run</em></a> or
-<a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  Once the dump file has been opened,
-this keyword has no further effect.</p>
+overwrite an existing file with the same name.  If the <em>at</em> option is present
+(<em>netcdf</em> only), then the frame to append to can be specified.  Negative values
+are counted from the end of the file.  This keyword can only take effect if the
+dump_modify command is used after the <a class="reference internal" href="dump.html"><em>dump</em></a> command, but before the
+first command that causes dump snapshots to be output, e.g. a <a class="reference internal" href="run.html"><em>run</em></a> or
+<a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  Once the dump file has been opened, this
+keyword has no further effect.</p>
 <hr class="docutils" />
 <p>The <em>buffer</em> keyword applies only to dump styles <em>atom</em>, <em>cfg</em>,
 <em>custom</em>, <em>local</em>, and <em>xyz</em>.  It also applies only to text output
@@ -651,6 +654,11 @@
 most effective when the typical magnitude of position data is between
 10.0 and 0.1.</p>
 <hr class="docutils" />
+<p>The <em>thermo</em> keyword (<em>netcdf</em> only) triggers writing of <a class="reference internal" href="thermo.html"><em>thermo</em></a>
+information to the dump file alongside per-atom data. The data included in the
+dump file is identical to the data specified by
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>.</p>
+<hr class="docutils" />
 <p>The <em>region</em> keyword only applies to the dump <em>custom</em>, <em>cfg</em>,
 <em>image</em>, and <em>movie</em> styles.  If specified, only atoms in the region
 will be written to the dump file or included in the image/movie.  Only
diff -Naur lammps-19May17/doc/html/dump_molfile.html lammps-20Jun17/doc/html/dump_molfile.html
--- lammps-19May17/doc/html/dump_molfile.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dump_molfile.html	2017-06-20 14:03:17.430439073 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/dump_netcdf.html lammps-20Jun17/doc/html/dump_netcdf.html
--- lammps-19May17/doc/html/dump_netcdf.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dump_netcdf.html	2017-06-20 14:03:17.457439879 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -295,7 +295,7 @@
 <div class="section" id="examples">
 <h2>Examples</h2>
 <div class="highlight-python"><div class="highlight"><pre>dump 1 all netcdf 100 traj.nc type x y z vx vy vz
-dump_modify 1 append yes at -1 global c_thermo_pe c_thermo_temp c_thermo_press
+dump_modify 1 append yes at -1 thermo yes
 dump 1 all netcdf/mpiio 1000 traj.nc id type x y z
 </pre></div>
 </div>
@@ -314,20 +314,16 @@
 rank.</p>
 <p>NetCDF files can be directly visualized via the following tools:</p>
 <p>Ovito (<a class="reference external" href="http://www.ovito.org/">http://www.ovito.org/</a>). Ovito supports the AMBER convention and
-all of the above extensions.</p>
+all extensions of this dump style.</p>
 <ul class="simple">
 <li>VMD (<a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd/">http://www.ks.uiuc.edu/Research/vmd/</a>).</li>
 <li>AtomEye (<a class="reference external" href="http://www.libatoms.org/">http://www.libatoms.org/</a>). The libAtoms version of AtomEye
 contains a NetCDF reader that is not present in the standard
 distribution of AtomEye.</li>
 </ul>
-<p>In addition to per-atom data, global data can be included in the dump
-file, which are the kinds of values output by the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command .  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section howto 6.15</span></a> for an explanation of per-atom
-versus global data.  The global output written into the dump file can
-be from computes, fixes, or variables, by prefixing the compute/fix ID
-or variable name with &#8220;c_&#8221; or &#8220;f_&#8221; or &#8220;v_&#8221; respectively, as in the
-example above.  These global values are specified via the <a class="reference internal" href="dump_modify.html"><em>dump_modify global</em></a> command.</p>
+<p>In addition to per-atom data, <a class="reference internal" href="thermo.html"><em>thermo</em></a> data can be included in the
+dump file. The data included in the dump file is identical to the data specified
+by <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>.</p>
 </div>
 <hr class="docutils" />
 <div class="section" id="restrictions">
diff -Naur lammps-19May17/doc/html/dump_vtk.html lammps-20Jun17/doc/html/dump_vtk.html
--- lammps-19May17/doc/html/dump_vtk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/dump_vtk.html	2017-06-20 14:03:17.426438955 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/echo.html lammps-20Jun17/doc/html/echo.html
--- lammps-19May17/doc/html/echo.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/echo.html	2017-06-20 14:03:17.431439103 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix.html lammps-20Jun17/doc/html/fix.html
--- lammps-19May17/doc/html/fix.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix.html	2017-06-20 14:03:17.424438895 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_adapt.html lammps-20Jun17/doc/html/fix_adapt.html
--- lammps-19May17/doc/html/fix_adapt.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_adapt.html	2017-06-20 14:03:17.423438865 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -430,14 +431,15 @@
 </div>
 <div class="section" id="examples">
 <h2>Examples</h2>
-<p>fix 1 all adapt 1 pair soft a 1 1 v_prefactor
+<pre class="literal-block">
+fix 1 all adapt 1 pair soft a 1 1 v_prefactor
 fix 1 all adapt 1 pair soft a 2* 3 v_prefactor
 fix 1 all adapt 1 pair lj/cut epsilon * * v_scale1 coul/cut scale 3 3 v_scale2 scale yes reset yes
-fix 1 all adapt 10 atom diameter v_size</p>
-<div class="highlight-python"><div class="highlight"><pre>variable ramp_up equal &quot;ramp(0.01,0.5)&quot;
+fix 1 all adapt 10 atom diameter v_size
+
+variable ramp_up equal &quot;ramp(0.01,0.5)&quot;
 fix stretch all adapt 1 bond harmonic r0 1 v_ramp_up
-</pre></div>
-</div>
+</pre>
 </div>
 <div class="section" id="description">
 <h2>Description</h2>
diff -Naur lammps-19May17/doc/html/fix_adapt_fep.html lammps-20Jun17/doc/html/fix_adapt_fep.html
--- lammps-19May17/doc/html/fix_adapt_fep.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_adapt_fep.html	2017-06-20 14:03:17.436439253 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_addforce.html lammps-20Jun17/doc/html/fix_addforce.html
--- lammps-19May17/doc/html/fix_addforce.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_addforce.html	2017-06-20 14:03:17.434439193 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_addtorque.html lammps-20Jun17/doc/html/fix_addtorque.html
--- lammps-19May17/doc/html/fix_addtorque.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_addtorque.html	2017-06-20 14:03:17.425438925 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_append_atoms.html lammps-20Jun17/doc/html/fix_append_atoms.html
--- lammps-19May17/doc/html/fix_append_atoms.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_append_atoms.html	2017-06-20 14:03:17.468440207 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_atc.html lammps-20Jun17/doc/html/fix_atc.html
--- lammps-19May17/doc/html/fix_atc.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_atc.html	2017-06-20 14:03:17.453439759 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_atom_swap.html lammps-20Jun17/doc/html/fix_atom_swap.html
--- lammps-19May17/doc/html/fix_atom_swap.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_atom_swap.html	2017-06-20 14:03:17.473440355 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_ave_atom.html lammps-20Jun17/doc/html/fix_ave_atom.html
--- lammps-19May17/doc/html/fix_ave_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_ave_atom.html	2017-06-20 14:03:17.428439013 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_ave_chunk.html lammps-20Jun17/doc/html/fix_ave_chunk.html
--- lammps-19May17/doc/html/fix_ave_chunk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_ave_chunk.html	2017-06-20 14:03:17.427438984 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_ave_correlate.html lammps-20Jun17/doc/html/fix_ave_correlate.html
--- lammps-19May17/doc/html/fix_ave_correlate.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_ave_correlate.html	2017-06-20 14:03:17.430439073 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_ave_correlate_long.html lammps-20Jun17/doc/html/fix_ave_correlate_long.html
--- lammps-19May17/doc/html/fix_ave_correlate_long.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_ave_correlate_long.html	2017-06-20 14:03:17.459439938 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_ave_histo.html lammps-20Jun17/doc/html/fix_ave_histo.html
--- lammps-19May17/doc/html/fix_ave_histo.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_ave_histo.html	2017-06-20 14:03:17.470440265 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_ave_time.html lammps-20Jun17/doc/html/fix_ave_time.html
--- lammps-19May17/doc/html/fix_ave_time.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_ave_time.html	2017-06-20 14:03:17.459439938 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_aveforce.html lammps-20Jun17/doc/html/fix_aveforce.html
--- lammps-19May17/doc/html/fix_aveforce.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_aveforce.html	2017-06-20 14:03:17.425438925 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_balance.html lammps-20Jun17/doc/html/fix_balance.html
--- lammps-19May17/doc/html/fix_balance.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_balance.html	2017-06-20 14:03:17.452439729 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_bond_break.html lammps-20Jun17/doc/html/fix_bond_break.html
--- lammps-19May17/doc/html/fix_bond_break.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_bond_break.html	2017-06-20 14:03:17.420438775 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_bond_create.html lammps-20Jun17/doc/html/fix_bond_create.html
--- lammps-19May17/doc/html/fix_bond_create.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_bond_create.html	2017-06-20 14:03:17.431439103 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_bond_swap.html lammps-20Jun17/doc/html/fix_bond_swap.html
--- lammps-19May17/doc/html/fix_bond_swap.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_bond_swap.html	2017-06-20 14:03:17.437439283 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_box_relax.html lammps-20Jun17/doc/html/fix_box_relax.html
--- lammps-19May17/doc/html/fix_box_relax.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_box_relax.html	2017-06-20 14:03:17.452439729 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_cmap.html lammps-20Jun17/doc/html/fix_cmap.html
--- lammps-19May17/doc/html/fix_cmap.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_cmap.html	2017-06-20 14:03:17.451439699 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_colvars.html lammps-20Jun17/doc/html/fix_colvars.html
--- lammps-19May17/doc/html/fix_colvars.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_colvars.html	2017-06-20 14:03:17.452439729 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_controller.html lammps-20Jun17/doc/html/fix_controller.html
--- lammps-19May17/doc/html/fix_controller.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_controller.html	2017-06-20 14:03:17.472440325 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_deform.html lammps-20Jun17/doc/html/fix_deform.html
--- lammps-19May17/doc/html/fix_deform.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_deform.html	2017-06-20 14:03:17.474440385 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -893,7 +894,9 @@
 <p>See <a class="reference internal" href="Section_accelerate.html"><em>Section 5</em></a> of the manual for
 more instructions on how to use the accelerated styles effectively.</p>
 <p><strong>Restart, fix_modify, output, run start/stop, minimize info:</strong></p>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+<p>This fix will restore the initial box settings from <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, which allows the fix to be properly continue
+deformation, when using the start/stop options of the <a class="reference internal" href="run.html"><em>run</em></a>
+command.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
 by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.</p>
 <p>This fix can perform deformation over multiple runs, using the <em>start</em>
diff -Naur lammps-19May17/doc/html/fix_deposit.html lammps-20Jun17/doc/html/fix_deposit.html
--- lammps-19May17/doc/html/fix_deposit.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_deposit.html	2017-06-20 14:03:17.427438984 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_dpd_energy.html lammps-20Jun17/doc/html/fix_dpd_energy.html
--- lammps-19May17/doc/html/fix_dpd_energy.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_dpd_energy.html	2017-06-20 14:03:17.420438775 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_drag.html lammps-20Jun17/doc/html/fix_drag.html
--- lammps-19May17/doc/html/fix_drag.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_drag.html	2017-06-20 14:03:17.424438895 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_drude.html lammps-20Jun17/doc/html/fix_drude.html
--- lammps-19May17/doc/html/fix_drude.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_drude.html	2017-06-20 14:03:17.425438925 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_drude_transform.html lammps-20Jun17/doc/html/fix_drude_transform.html
--- lammps-19May17/doc/html/fix_drude_transform.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_drude_transform.html	2017-06-20 14:03:17.454439789 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_dt_reset.html lammps-20Jun17/doc/html/fix_dt_reset.html
--- lammps-19May17/doc/html/fix_dt_reset.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_dt_reset.html	2017-06-20 14:03:17.472440325 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_efield.html lammps-20Jun17/doc/html/fix_efield.html
--- lammps-19May17/doc/html/fix_efield.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_efield.html	2017-06-20 14:03:17.470440265 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_ehex.html lammps-20Jun17/doc/html/fix_ehex.html
--- lammps-19May17/doc/html/fix_ehex.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_ehex.html	2017-06-20 14:03:17.420438775 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_enforce2d.html lammps-20Jun17/doc/html/fix_enforce2d.html
--- lammps-19May17/doc/html/fix_enforce2d.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_enforce2d.html	2017-06-20 14:03:17.455439819 -0600
@@ -251,6 +251,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -347,7 +348,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_eos_cv.html lammps-20Jun17/doc/html/fix_eos_cv.html
--- lammps-19May17/doc/html/fix_eos_cv.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_eos_cv.html	2017-06-20 14:03:17.455439819 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_eos_table.html lammps-20Jun17/doc/html/fix_eos_table.html
--- lammps-19May17/doc/html/fix_eos_table.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_eos_table.html	2017-06-20 14:03:17.454439789 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_eos_table_rx.html lammps-20Jun17/doc/html/fix_eos_table_rx.html
--- lammps-19May17/doc/html/fix_eos_table_rx.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_eos_table_rx.html	2017-06-20 14:03:17.435439223 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_evaporate.html lammps-20Jun17/doc/html/fix_evaporate.html
--- lammps-19May17/doc/html/fix_evaporate.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_evaporate.html	2017-06-20 14:03:17.428439013 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_external.html lammps-20Jun17/doc/html/fix_external.html
--- lammps-19May17/doc/html/fix_external.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_external.html	2017-06-20 14:03:17.435439223 -0600
@@ -251,6 +251,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -347,7 +348,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_filter_corotate.html lammps-20Jun17/doc/html/fix_filter_corotate.html
--- lammps-19May17/doc/html/fix_filter_corotate.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_filter_corotate.html	2017-06-20 14:03:17.459439938 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_flow_gauss.html lammps-20Jun17/doc/html/fix_flow_gauss.html
--- lammps-19May17/doc/html/fix_flow_gauss.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_flow_gauss.html	2017-06-20 14:03:17.456439849 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_freeze.html lammps-20Jun17/doc/html/fix_freeze.html
--- lammps-19May17/doc/html/fix_freeze.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_freeze.html	2017-06-20 14:03:17.418438715 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_gcmc.html lammps-20Jun17/doc/html/fix_gcmc.html
--- lammps-19May17/doc/html/fix_gcmc.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_gcmc.html	2017-06-20 14:03:17.427438984 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_gld.html lammps-20Jun17/doc/html/fix_gld.html
--- lammps-19May17/doc/html/fix_gld.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_gld.html	2017-06-20 14:03:17.455439819 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_gle.html lammps-20Jun17/doc/html/fix_gle.html
--- lammps-19May17/doc/html/fix_gle.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_gle.html	2017-06-20 14:03:17.425438925 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -449,10 +450,9 @@
 matrix that gives canonical sampling for a given A is computed automatically.
 However, the GLE framework also allow for non-equilibrium sampling, that
 can be used for instance to model inexpensively zero-point energy
-effects <a class="reference internal" href="#ceriotti2"><span>(Ceriotti2)</span></a>. This is achieved specifying the <em>noneq</em></p>
-<blockquote>
-<div>keyword followed by the name of the file that contains the static covariance</div></blockquote>
-<p>matrix for the non-equilibrium dynamics.  Please note, that the covariance
+effects <a class="reference internal" href="#ceriotti2"><span>(Ceriotti2)</span></a>. This is achieved specifying the <em>noneq</em>
+keyword followed by the name of the file that contains the static covariance
+matrix for the non-equilibrium dynamics.  Please note, that the covariance
 matrix is expected to be given in <strong>temperature units</strong>.</p>
 <p>Since integrating GLE dynamics can be costly when used together with
 simple potentials, one can use the <em>every</em> optional keyword to
diff -Naur lammps-19May17/doc/html/fix_gravity.html lammps-20Jun17/doc/html/fix_gravity.html
--- lammps-19May17/doc/html/fix_gravity.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_gravity.html	2017-06-20 14:03:17.427438984 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_grem.html lammps-20Jun17/doc/html/fix_grem.html
--- lammps-19May17/doc/html/fix_grem.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_grem.html	2017-06-20 14:03:17.430439073 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_halt.html lammps-20Jun17/doc/html/fix_halt.html
--- lammps-19May17/doc/html/fix_halt.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_halt.html	2017-06-20 14:03:17.451439699 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_heat.html lammps-20Jun17/doc/html/fix_heat.html
--- lammps-19May17/doc/html/fix_heat.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_heat.html	2017-06-20 14:03:17.473440355 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_imd.html lammps-20Jun17/doc/html/fix_imd.html
--- lammps-19May17/doc/html/fix_imd.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_imd.html	2017-06-20 14:03:17.434439193 -0600
@@ -251,6 +251,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -347,7 +348,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_indent.html lammps-20Jun17/doc/html/fix_indent.html
--- lammps-19May17/doc/html/fix_indent.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_indent.html	2017-06-20 14:03:17.418438715 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_ipi.html lammps-20Jun17/doc/html/fix_ipi.html
--- lammps-19May17/doc/html/fix_ipi.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_ipi.html	2017-06-20 14:03:17.434439193 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_langevin.html lammps-20Jun17/doc/html/fix_langevin.html
--- lammps-19May17/doc/html/fix_langevin.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_langevin.html	2017-06-20 14:03:17.424438895 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_langevin_drude.html lammps-20Jun17/doc/html/fix_langevin_drude.html
--- lammps-19May17/doc/html/fix_langevin_drude.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_langevin_drude.html	2017-06-20 14:03:17.455439819 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -450,7 +451,8 @@
 <div class="math">
 \[\begin{equation} f' = - \frac {m'} {\mathtt{damp\_drude}}\, v' + f_r' \end{equation}\]</div>
 <p><span class="math">\(F_r'\)</span> is a random force proportional to
-<span class="math">\(\sqrt { \frac {2\, k_B \mathtt{Tcom}\, m'}                  {\mathrm dt\, \mathtt{damp\_com} }         }\)</span>. <a href="#id1"><span class="problematic" id="id2">:b:math:`f_r&#8217;`</span></a> is a random force proportional to
+<span class="math">\(\sqrt { \frac {2\, k_B \mathtt{Tcom}\, m'}                  {\mathrm dt\, \mathtt{damp\_com} }         }\)</span>.
+<span class="math">\(f_r'\)</span> is a random force proportional to
 <span class="math">\(\sqrt { \frac {2\, k_B \mathtt{Tdrude}\, m'}                  {\mathrm dt\, \mathtt{damp\_drude} }         }\)</span>.
 Then the real forces acting on the particles are computed from the inverse
 transform:</p>
diff -Naur lammps-19May17/doc/html/fix_langevin_eff.html lammps-20Jun17/doc/html/fix_langevin_eff.html
--- lammps-19May17/doc/html/fix_langevin_eff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_langevin_eff.html	2017-06-20 14:03:17.427438984 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_lb_fluid.html lammps-20Jun17/doc/html/fix_lb_fluid.html
--- lammps-19May17/doc/html/fix_lb_fluid.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_lb_fluid.html	2017-06-20 14:03:17.456439849 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_lb_momentum.html lammps-20Jun17/doc/html/fix_lb_momentum.html
--- lammps-19May17/doc/html/fix_lb_momentum.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_lb_momentum.html	2017-06-20 14:03:17.452439729 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_lb_pc.html lammps-20Jun17/doc/html/fix_lb_pc.html
--- lammps-19May17/doc/html/fix_lb_pc.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_lb_pc.html	2017-06-20 14:03:17.437439283 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_lb_rigid_pc_sphere.html lammps-20Jun17/doc/html/fix_lb_rigid_pc_sphere.html
--- lammps-19May17/doc/html/fix_lb_rigid_pc_sphere.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_lb_rigid_pc_sphere.html	2017-06-20 14:03:17.457439879 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_lb_viscous.html lammps-20Jun17/doc/html/fix_lb_viscous.html
--- lammps-19May17/doc/html/fix_lb_viscous.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_lb_viscous.html	2017-06-20 14:03:17.417438685 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_lineforce.html lammps-20Jun17/doc/html/fix_lineforce.html
--- lammps-19May17/doc/html/fix_lineforce.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_lineforce.html	2017-06-20 14:03:17.420438775 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_manifoldforce.html lammps-20Jun17/doc/html/fix_manifoldforce.html
--- lammps-19May17/doc/html/fix_manifoldforce.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_manifoldforce.html	2017-06-20 14:03:17.456439849 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_meso.html lammps-20Jun17/doc/html/fix_meso.html
--- lammps-19May17/doc/html/fix_meso.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_meso.html	2017-06-20 14:03:17.430439073 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_meso_stationary.html lammps-20Jun17/doc/html/fix_meso_stationary.html
--- lammps-19May17/doc/html/fix_meso_stationary.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_meso_stationary.html	2017-06-20 14:03:17.417438685 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_modify.html lammps-20Jun17/doc/html/fix_modify.html
--- lammps-19May17/doc/html/fix_modify.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_modify.html	2017-06-20 14:03:17.454439789 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_momentum.html lammps-20Jun17/doc/html/fix_momentum.html
--- lammps-19May17/doc/html/fix_momentum.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_momentum.html	2017-06-20 14:03:17.436439253 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_move.html lammps-20Jun17/doc/html/fix_move.html
--- lammps-19May17/doc/html/fix_move.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_move.html	2017-06-20 14:03:17.473440355 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_mscg.html lammps-20Jun17/doc/html/fix_mscg.html
--- lammps-19May17/doc/html/fix_mscg.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_mscg.html	2017-06-20 14:03:17.436439253 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_msst.html lammps-20Jun17/doc/html/fix_msst.html
--- lammps-19May17/doc/html/fix_msst.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_msst.html	2017-06-20 14:03:17.474440385 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_neb.html lammps-20Jun17/doc/html/fix_neb.html
--- lammps-19May17/doc/html/fix_neb.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_neb.html	2017-06-20 14:03:17.429439043 -0600
@@ -173,6 +173,7 @@
 <li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
 <li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
 <li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="fix_nh.html">fix nvt command</a></li>
@@ -252,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -382,68 +384,170 @@
 <span id="index-0"></span><h1>fix neb command</h1>
 <div class="section" id="syntax">
 <h2>Syntax</h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID neb Kspring
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID neb Kspring keyword value
 </pre></div>
 </div>
 <ul class="simple">
 <li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
 <li>neb = style name of this fix command</li>
-<li>Kspring = inter-replica spring constant (force/distance units)</li>
+<li>Kspring = spring constant for parallel nudging force (force/distance units or force units, see parallel keyword)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>parallel</em> or <em>perp</em> or <em>end</em></li>
 </ul>
+<pre class="literal-block">
+<em>parallel</em> value = <em>neigh</em> or <em>ideal</em>
+  <em>neigh</em> = parallel nudging force based on distance to neighbor replicas (Kspring = force/distance units)
+  <em>ideal</em> = parallel nudging force based on interpolated ideal position (Kspring = force units)
+<em>perp</em> value = <em>Kspring2</em>
+  <em>Kspring2</em> = spring constant for perpendicular nudging force (force/distance units)
+<em>end</em> values = estyle Kspring3
+  <em>estyle</em> = <em>first</em> or <em>last</em> or <em>last/efirst</em> or <em>last/efirst/middle</em>
+    <em>first</em> = apply force to first replica
+    <em>last</em> = apply force to last replica
+    <em>last/efirst</em> = apply force to last replica and set its target energy to that of first replica
+    <em>last/efirst/middle</em> = same as <em>last/efirst</em> plus prevent middle replicas having lower energy than first replica
+  <em>Kspring3</em> = spring constant for target energy term (1/distance units)
+</pre>
 </div>
 <div class="section" id="examples">
 <h2>Examples</h2>
 <div class="highlight-python"><div class="highlight"><pre>fix 1 active neb 10.0
+fix 2 all neb 1.0 perp 1.0 end last
+fix 2 all neb 1.0 perp 1.0 end first 1.0 end last 1.0
+fix 1 all neb 1.0 nudge ideal end last/efirst 1
 </pre></div>
 </div>
 </div>
 <div class="section" id="description">
 <h2>Description</h2>
-<p>Add inter-replica forces to atoms in the group for a multi-replica
+<p>Add nudging forces to atoms in the group for a multi-replica
 simulation run via the <a class="reference internal" href="neb.html"><em>neb</em></a> command to perform a nudged
-elastic band (NEB) calculation for transition state finding.  Hi-level
-explanations of NEB are given with the <a class="reference internal" href="neb.html"><em>neb</em></a> command and in
-<a class="reference internal" href="Section_howto.html#howto-5"><span>Section 6.5</span></a> of the manual.  The fix
-neb command must be used with the &#8220;neb&#8221; command to define how
-inter-replica forces are computed.</p>
-<p>Only the N atoms in the fix group experience inter-replica forces.
-Atoms in the two end-point replicas do not experience these forces,
-but those in intermediate replicas do.  During the initial stage of
-NEB, the 3N-length vector of interatomic forces Fi = -Grad(V) acting
-on the atoms of each intermediate replica I is altered, as described
-in the <a class="reference internal" href="#henkelman1"><span>(Henkelman1)</span></a> paper, to become:</p>
-<pre class="literal-block">
-Fi = -Grad(V) + (Grad(V) dot That) That + Kspring (| Ri+i - Ri | - | Ri - Ri-1 |) That
-</pre>
-<p>Ri are the atomic coordinates of replica I; Ri-1 and Ri+1 are the
-coordinates of its neighbor replicas.  That (t with a hat over it) is
-the unit &#8220;tangent&#8221; vector for replica I which is a function of Ri,
+elastic band (NEB) calculation for finding the transition state.
+Hi-level explanations of NEB are given with the <a class="reference internal" href="neb.html"><em>neb</em></a> command
+and in <a class="reference internal" href="Section_howto.html#howto-5"><span>Section_howto 5</span></a> of the manual.
+The fix neb command must be used with the &#8220;neb&#8221; command and defines
+how inter-replica nudging forces are computed.  A NEB calculation is
+divided in two stages. In the first stage n replicas are relaxed
+toward a MEP until convergence.  In the second stage, the climbing
+image scheme (see <a class="reference internal" href="#henkelman2"><span>(Henkelman2)</span></a>) is enabled, so that the
+replica having the highest energy relaxes toward the saddle point
+(i.e. the point of highest energy along the MEP), and a second
+relaxation is performed.</p>
+<p>A key purpose of the nudging forces is to keep the replicas equally
+spaced.  During the NEB calculation, the 3N-length vector of
+interatomic force Fi = -Grad(V) for each replica I is altered.  For
+all intermediate replicas (i.e. for 1 &lt; I &lt; N, except the climbing
+replica) the force vector becomes:</p>
+<div class="highlight-python"><div class="highlight"><pre>Fi = -Grad(V) + (Grad(V) dot T&#39;) T&#39; + Fnudge_parallel + Fnudge_perp
+</pre></div>
+</div>
+<p>T&#8217; is the unit &#8220;tangent&#8221; vector for replica I and is a function of Ri,
 Ri-1, Ri+1, and the potential energy of the 3 replicas; it points
 roughly in the direction of (Ri+i - Ri-1); see the
-<a class="reference internal" href="#henkelman1"><span>(Henkelman1)</span></a> paper for details.</p>
-<p>The first two terms in the above equation are the component of the
-interatomic forces perpendicular to the tangent vector.  The last term
-is a spring force between replica I and its neighbors, parallel to the
-tangent vector direction with the specified spring constant <em>Kspring</em>.</p>
-<p>The effect of the first two terms is to push the atoms of each replica
-toward the minimum energy path (MEP) of conformational states that
-transition over the energy barrier.  The MEP for an energy barrier is
-defined as a sequence of 3N-dimensional states which cross the barrier
-at its saddle point, each of which has a potential energy gradient
-parallel to the MEP itself.</p>
-<p>The effect of the last term is to push each replica away from its two
-neighbors in a direction along the MEP, so that the final set of
-states are equidistant from each other.</p>
-<p>During the second stage of NEB, the forces on the N atoms in the
-replica nearest the top of the energy barrier are altered so that it
-climbs to the top of the barrier and finds the saddle point.  The
-forces on atoms in this replica are described in the
-<a class="reference internal" href="#henkelman2"><span>(Henkelman2)</span></a> paper, and become:</p>
-<div class="highlight-python"><div class="highlight"><pre>Fi = -Grad(V) + 2 (Grad(V) dot That) That
+<a class="reference internal" href="#henkelman1"><span>(Henkelman1)</span></a> paper for details.  Ri are the atomic
+coordinates of replica I; Ri-1 and Ri+1 are the coordinates of its
+neighbor replicas.  The term (Grad(V) dot T&#8217;) is used to remove the
+component of the gradient parallel to the path which would tend to
+distribute the replica unevenly along the path.  Fnudge_parallel is an
+artificial nudging force which is applied only in the tangent
+direction and which maintains the equal spacing between replicas (see
+below for more information).  Fnudge_perp is an optional artificial
+spring which is applied in a direction perpendicular to the tangent
+direction and which prevent the paths from forming acute kinks (see
+below for more information).</p>
+<p>In the second stage of the NEB calculation, the interatomic force Fi
+for the climbing replica (the replica of highest energy after the
+first stage) is changed to:</p>
+<div class="highlight-python"><div class="highlight"><pre>Fi = -Grad(V) + 2 (Grad(V) dot T&#39;) T&#39;
 </pre></div>
 </div>
-<p>The inter-replica forces for the other replicas are unchanged from the
-first equation.</p>
+<p>and the relaxation procedure is continued to a new converged MEP.</p>
+<hr class="docutils" />
+<p>The keyword <em>parallel</em> specifies how the parallel nudging force is
+computed.  With a value of <em>neigh</em>, the parallel nudging force is
+computed as in <a class="reference internal" href="#henkelman1"><span>(Henkelman1)</span></a> by connecting each
+intermediate replica with the previous and the next image:</p>
+<pre class="literal-block">
+Fnudge_parallel = <em>Kspring</em> * (|Ri+1 - Ri| - |Ri - Ri-1|)
+</pre>
+<p>Note that in this case the specified <a href="#id1"><span class="problematic" id="id2">*</span></a>Kspring) is in force/distance
+units.</p>
+<p>With a value of <em>ideal</em>, the spring force is computed as suggested in
+ref`(WeinenE) &lt;WeinenE&gt;`</p>
+<pre class="literal-block">
+Fnudge_parallel = -<em>Kspring</em> * (RD-RDideal) / (2 * meanDist)
+</pre>
+<p>where RD is the &#8220;reaction coordinate&#8221; see <a class="reference internal" href="neb.html"><em>neb</em></a> section, and
+RDideal is the ideal RD for which all the images are equally spaced.
+I.e. RDideal = (I-1)*meanDist when the climbing replica is off, where
+I is the replica number).  The meanDist is the average distance
+between replicas.  Note that in this case the specified <a href="#id3"><span class="problematic" id="id4">*</span></a>Kspring) is
+in force units.</p>
+<p>Note that the <em>ideal</em> form of nudging can often be more effective at
+keeping the replicas equally spaced.</p>
+<hr class="docutils" />
+<p>The keyword <em>perp</em> specifies if and how a perpendicual nudging force
+is computed.  It adds a spring force perpendicular to the path in
+order to prevent the path from becoming too kinky.  It can
+significantly improve the convergence of the NEB calculation when the
+resolution is poor.  I.e. when few replicas are used; see
+<a class="reference internal" href="#maras1"><span>(Maras)</span></a> for details.</p>
+<p>The perpendicular spring force is given by</p>
+<pre class="literal-block">
+Fnudge_perp = <em>Kspring2</em> * F(Ri-1,Ri,Ri+1) (Ri+1 + Ri-1 - 2 Ri)
+</pre>
+<p>where <em>Kspring2</em> is the specified value.  F(Ri-1 Ri R+1) is a smooth
+scalar function of the angle Ri-1 Ri Ri+1.  It is equal to 0.0 when
+the path is straight and is equal to 1 when the angle Ri-1 Ri Ri+1 is
+acute.  F(Ri-1 Ri R+1) is defined in <a class="reference internal" href="#jonsson"><span>(Jonsson)</span></a>.</p>
+<p>If <em>Kspring2</em> is set to 0.0 (the default) then no perpendicular spring
+force is added.</p>
+<hr class="docutils" />
+<p>By default, no additional forces act on the first and last replicas
+during the NEB relaxation, so these replicas simply relax toward their
+respective local minima.  By using the key word <em>end</em>, additional
+forces can be applied to the first and/or last replicas, to enable
+them to relax toward a MEP while constraining their energy.</p>
+<p>The interatomic force Fi for the specified replica becomes:</p>
+<pre class="literal-block">
+Fi = -Grad(V) + (Grad(V) dot T' + (E-ETarget)*Kspring3) T',  <em>when</em> Grad(V) dot T' &lt; 0
+Fi = -Grad(V) + (Grad(V) dot T' + (ETarget- E)*Kspring3) T', <em>when</em> Grad(V) dot T' &gt; 0
+</pre>
+<p>where E is the current energy of the replica and ETarget is the target
+energy.  The &#8220;spring&#8221; constant on the difference in energies is the
+specified <em>Kspring3</em> value.</p>
+<p>When <em>estyle</em> is specified as <em>first</em>, the force is applied to the
+first replica.  When <em>estyle</em> is specified as <em>last</em>, the force is
+applied to the last replica.  Note that the <em>end</em> keyword can be used
+twice to add forces to both the first and last replicas.</p>
+<p>For both these <em>estyle</em> settings, the target energy <em>ETarget</em> is set
+to the initial energy of the replica (at the start of the NEB
+calculation).</p>
+<p>If the <em>estyle</em> is specified as <em>last/efirst</em> or <em>last/efirst/middle</em>,
+force is applied to the last replica, but the target energy <em>ETarget</em>
+is continuously set to the energy of the first replica, as it evolves
+during the NEB relaxation.</p>
+<p>The difference between these two <em>estyle</em> options is as follows.  When
+<em>estyle</em> is specified as <em>last/efirst</em>, no change is made to the
+inter-replica force applied to the intermediate replicas (neither
+first or last).  If the initial path is too far from the MEP, an
+intermediate repilica may relax &#8220;faster&#8221; and reach a lower energy than
+the last replica.  In this case the intermediate replica will be
+relaxing toward its own local minima.  This behavior can be prevented
+by specifying <em>estyle</em> as <em>last/efirst/middle</em> which will alter the
+inter-replica force applied to intermediate replicas by removing the
+contribution of the gradient to the inter-replica force.  This will
+only be done if a particular intermediate replica has a lower energy
+than the first replica.  This should effectively prevent the
+intermediate replicas from over-relaxing.</p>
+<p>After converging a NEB calculation using an <em>estyle</em> of
+<em>last/efirst/middle</em>, you should check that all intermediate replicas
+have a larger energy than the first replica. If this is not the case,
+the path is probably not a MEP.</p>
+<p>Finally, note that if the last replica converges toward a local
+minimum which has a larger energy than the energy of the first
+replica, a NEB calculation using an <em>estyle</em> of <em>last/efirst</em> or
+<em>last/efirst/middle</em> cannot reach final convergence.</p>
 <p><strong>Restart, fix_modify, output, run start/stop, minimize info:</strong></p>
 <p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
@@ -462,10 +566,21 @@
 <div class="section" id="related-commands">
 <h2>Related commands</h2>
 <p><a class="reference internal" href="neb.html"><em>neb</em></a></p>
-<p><strong>Default:</strong> none</p>
+</div>
+<div class="section" id="default">
+<h2>Default</h2>
+<p>The option defaults are nudge = neigh, perp = 0.0, ends is not
+specified (no inter-replica force on the end replicas).</p>
+<hr class="docutils" />
 <p id="henkelman1"><strong>(Henkelman1)</strong> Henkelman and Jonsson, J Chem Phys, 113, 9978-9985 (2000).</p>
 <p id="henkelman2"><strong>(Henkelman2)</strong> Henkelman, Uberuaga, Jonsson, J Chem Phys, 113,
 9901-9904 (2000).</p>
+<p id="weinene"><strong>(WeinenE)</strong> E, Ren, Vanden-Eijnden, Phys Rev B, 66, 052301 (2002).</p>
+<p id="jonsson"><strong>(Jonsson)</strong> Jonsson, Mills and Jacobsen, in Classical and Quantum
+Dynamics in Condensed Phase Simulations, edited by Berne, Ciccotti,
+and Coker World Scientific, Singapore, 1998, p 385.</p>
+<p id="maras1"><strong>(Maras)</strong> Maras, Trushin, Stukowski, Ala-Nissila, Jonsson,
+Comp Phys Comm, 205, 13-21 (2016).</p>
 </div>
 </div>
 
diff -Naur lammps-19May17/doc/html/fix_nh.html lammps-20Jun17/doc/html/fix_nh.html
--- lammps-19May17/doc/html/fix_nh.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nh.html	2017-06-20 14:03:17.435439223 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nh_eff.html lammps-20Jun17/doc/html/fix_nh_eff.html
--- lammps-19May17/doc/html/fix_nh_eff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nh_eff.html	2017-06-20 14:03:17.472440325 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nph_asphere.html lammps-20Jun17/doc/html/fix_nph_asphere.html
--- lammps-19May17/doc/html/fix_nph_asphere.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nph_asphere.html	2017-06-20 14:03:17.457439879 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nph_body.html lammps-20Jun17/doc/html/fix_nph_body.html
--- lammps-19May17/doc/html/fix_nph_body.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nph_body.html	2017-06-20 14:03:17.420438775 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nph_sphere.html lammps-20Jun17/doc/html/fix_nph_sphere.html
--- lammps-19May17/doc/html/fix_nph_sphere.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nph_sphere.html	2017-06-20 14:03:17.436439253 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nphug.html lammps-20Jun17/doc/html/fix_nphug.html
--- lammps-19May17/doc/html/fix_nphug.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nphug.html	2017-06-20 14:03:17.453439759 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_npt_asphere.html lammps-20Jun17/doc/html/fix_npt_asphere.html
--- lammps-19May17/doc/html/fix_npt_asphere.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_npt_asphere.html	2017-06-20 14:03:17.431439103 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_npt_body.html lammps-20Jun17/doc/html/fix_npt_body.html
--- lammps-19May17/doc/html/fix_npt_body.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_npt_body.html	2017-06-20 14:03:17.429439043 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_npt_sphere.html lammps-20Jun17/doc/html/fix_npt_sphere.html
--- lammps-19May17/doc/html/fix_npt_sphere.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_npt_sphere.html	2017-06-20 14:03:17.474440385 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nve.html lammps-20Jun17/doc/html/fix_nve.html
--- lammps-19May17/doc/html/fix_nve.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nve.html	2017-06-20 14:03:17.474440385 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nve_asphere.html lammps-20Jun17/doc/html/fix_nve_asphere.html
--- lammps-19May17/doc/html/fix_nve_asphere.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nve_asphere.html	2017-06-20 14:03:17.469440236 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nve_asphere_noforce.html lammps-20Jun17/doc/html/fix_nve_asphere_noforce.html
--- lammps-19May17/doc/html/fix_nve_asphere_noforce.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nve_asphere_noforce.html	2017-06-20 14:03:17.418438715 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nve_body.html lammps-20Jun17/doc/html/fix_nve_body.html
--- lammps-19May17/doc/html/fix_nve_body.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nve_body.html	2017-06-20 14:03:17.453439759 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nve_dot.html lammps-20Jun17/doc/html/fix_nve_dot.html
--- lammps-19May17/doc/html/fix_nve_dot.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nve_dot.html	2017-06-20 14:03:17.471440295 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nve_dotc_langevin.html lammps-20Jun17/doc/html/fix_nve_dotc_langevin.html
--- lammps-19May17/doc/html/fix_nve_dotc_langevin.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nve_dotc_langevin.html	2017-06-20 14:03:17.435439223 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nve_eff.html lammps-20Jun17/doc/html/fix_nve_eff.html
--- lammps-19May17/doc/html/fix_nve_eff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nve_eff.html	2017-06-20 14:03:17.473440355 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nve_limit.html lammps-20Jun17/doc/html/fix_nve_limit.html
--- lammps-19May17/doc/html/fix_nve_limit.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nve_limit.html	2017-06-20 14:03:17.432439133 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nve_line.html lammps-20Jun17/doc/html/fix_nve_line.html
--- lammps-19May17/doc/html/fix_nve_line.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nve_line.html	2017-06-20 14:03:17.437439283 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nve_manifold_rattle.html lammps-20Jun17/doc/html/fix_nve_manifold_rattle.html
--- lammps-19May17/doc/html/fix_nve_manifold_rattle.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nve_manifold_rattle.html	2017-06-20 14:03:17.437439283 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nve_noforce.html lammps-20Jun17/doc/html/fix_nve_noforce.html
--- lammps-19May17/doc/html/fix_nve_noforce.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nve_noforce.html	2017-06-20 14:03:17.454439789 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nve_sphere.html lammps-20Jun17/doc/html/fix_nve_sphere.html
--- lammps-19May17/doc/html/fix_nve_sphere.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nve_sphere.html	2017-06-20 14:03:17.431439103 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nve_tri.html lammps-20Jun17/doc/html/fix_nve_tri.html
--- lammps-19May17/doc/html/fix_nve_tri.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nve_tri.html	2017-06-20 14:03:17.427438984 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nvk.html lammps-20Jun17/doc/html/fix_nvk.html
--- lammps-19May17/doc/html/fix_nvk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nvk.html	2017-06-20 14:03:17.455439819 -0600
@@ -251,6 +251,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -347,7 +348,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nvt_asphere.html lammps-20Jun17/doc/html/fix_nvt_asphere.html
--- lammps-19May17/doc/html/fix_nvt_asphere.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nvt_asphere.html	2017-06-20 14:03:17.432439133 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nvt_body.html lammps-20Jun17/doc/html/fix_nvt_body.html
--- lammps-19May17/doc/html/fix_nvt_body.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nvt_body.html	2017-06-20 14:03:17.436439253 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nvt_manifold_rattle.html lammps-20Jun17/doc/html/fix_nvt_manifold_rattle.html
--- lammps-19May17/doc/html/fix_nvt_manifold_rattle.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nvt_manifold_rattle.html	2017-06-20 14:03:17.435439223 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nvt_sllod.html lammps-20Jun17/doc/html/fix_nvt_sllod.html
--- lammps-19May17/doc/html/fix_nvt_sllod.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nvt_sllod.html	2017-06-20 14:03:17.418438715 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nvt_sllod_eff.html lammps-20Jun17/doc/html/fix_nvt_sllod_eff.html
--- lammps-19May17/doc/html/fix_nvt_sllod_eff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nvt_sllod_eff.html	2017-06-20 14:03:17.456439849 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_nvt_sphere.html lammps-20Jun17/doc/html/fix_nvt_sphere.html
--- lammps-19May17/doc/html/fix_nvt_sphere.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_nvt_sphere.html	2017-06-20 14:03:17.453439759 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_oneway.html lammps-20Jun17/doc/html/fix_oneway.html
--- lammps-19May17/doc/html/fix_oneway.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_oneway.html	2017-06-20 14:03:17.458439909 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_orient.html lammps-20Jun17/doc/html/fix_orient.html
--- lammps-19May17/doc/html/fix_orient.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_orient.html	2017-06-20 14:03:17.474440385 -0600
@@ -251,6 +251,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -347,7 +348,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_phonon.html lammps-20Jun17/doc/html/fix_phonon.html
--- lammps-19May17/doc/html/fix_phonon.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_phonon.html	2017-06-20 14:03:17.419438745 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_pimd.html lammps-20Jun17/doc/html/fix_pimd.html
--- lammps-19May17/doc/html/fix_pimd.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_pimd.html	2017-06-20 14:03:17.420438775 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_planeforce.html lammps-20Jun17/doc/html/fix_planeforce.html
--- lammps-19May17/doc/html/fix_planeforce.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_planeforce.html	2017-06-20 14:03:17.456439849 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_poems.html lammps-20Jun17/doc/html/fix_poems.html
--- lammps-19May17/doc/html/fix_poems.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_poems.html	2017-06-20 14:03:17.438439312 -0600
@@ -251,6 +251,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -347,7 +348,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_pour.html lammps-20Jun17/doc/html/fix_pour.html
--- lammps-19May17/doc/html/fix_pour.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_pour.html	2017-06-20 14:03:17.456439849 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_press_berendsen.html lammps-20Jun17/doc/html/fix_press_berendsen.html
--- lammps-19May17/doc/html/fix_press_berendsen.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_press_berendsen.html	2017-06-20 14:03:17.434439193 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_print.html lammps-20Jun17/doc/html/fix_print.html
--- lammps-19May17/doc/html/fix_print.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_print.html	2017-06-20 14:03:17.469440236 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_property_atom.html lammps-20Jun17/doc/html/fix_property_atom.html
--- lammps-19May17/doc/html/fix_property_atom.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_property_atom.html	2017-06-20 14:03:17.431439103 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_python.html lammps-20Jun17/doc/html/fix_python.html
--- lammps-19May17/doc/html/fix_python.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_python.html	2017-06-20 14:03:17.418438715 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_qbmsst.html lammps-20Jun17/doc/html/fix_qbmsst.html
--- lammps-19May17/doc/html/fix_qbmsst.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_qbmsst.html	2017-06-20 14:03:17.457439879 -0600
@@ -253,6 +253,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_qeq.html lammps-20Jun17/doc/html/fix_qeq.html
--- lammps-19May17/doc/html/fix_qeq.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_qeq.html	2017-06-20 14:03:17.420438775 -0600
@@ -252,6 +252,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_qeq_comb.html lammps-20Jun17/doc/html/fix_qeq_comb.html
--- lammps-19May17/doc/html/fix_qeq_comb.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_qeq_comb.html	2017-06-20 14:03:17.469440236 -0600
@@ -253,6 +253,7 @@
 </li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_qeq_reax.html lammps-20Jun17/doc/html/fix_qeq_reax.html
--- lammps-19May17/doc/html/fix_qeq_reax.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_qeq_reax.html	2017-06-20 14:03:17.457439879 -0600
@@ -244,7 +244,8 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html">fix qeq/comb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="">fix qeq/reax command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
 <li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
 <li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -383,9 +384,12 @@
 </div>
 <div class="section" id="fix-qeq-reax-kk-command">
 <h1>fix qeq/reax/kk command</h1>
+</div>
+<div class="section" id="fix-qeq-reax-omp-command">
+<h1>fix qeq/reax/omp command</h1>
 <div class="section" id="syntax">
 <h2>Syntax</h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params args
 </pre></div>
 </div>
 <ul class="simple">
@@ -395,6 +399,7 @@
 <li>cutlo,cuthi = lo and hi cutoff for Taper radius</li>
 <li>tolerance = precision to which charges will be equilibrated</li>
 <li>params = reax/c or a filename</li>
+<li>args   = <em>dual</em> (optional)</li>
 </ul>
 </div>
 <div class="section" id="examples">
@@ -434,6 +439,9 @@
 potential file, except that eta is defined here as twice the eta value
 in the ReaxFF file. Note that unlike the rest of LAMMPS, the units
 of this fix are hard-coded to be A, eV, and electronic charge.</p>
+<p>The optional <em>dual</em> keyword allows to perform the optimization
+of the S and T matrices in parallel. This is only supported for
+the <em>qeq/reax/omp</em> style. Otherwise they are processed separately.</p>
 <p><strong>Restart, fix_modify, output, run start/stop, minimize info:</strong></p>
 <p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  No global scalar or vector or per-atom
 quantities are stored by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
diff -Naur lammps-19May17/doc/html/fix_qmmm.html lammps-20Jun17/doc/html/fix_qmmm.html
--- lammps-19May17/doc/html/fix_qmmm.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_qmmm.html	2017-06-20 14:03:17.469440236 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="">fix qmmm command</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
 <li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
@@ -347,7 +348,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_qtb.html lammps-20Jun17/doc/html/fix_qtb.html
--- lammps-19May17/doc/html/fix_qtb.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_qtb.html	2017-06-20 14:03:17.470440265 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="">fix qtb command</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_reax_bonds.html lammps-20Jun17/doc/html/fix_reax_bonds.html
--- lammps-19May17/doc/html/fix_reax_bonds.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_reax_bonds.html	2017-06-20 14:03:17.470440265 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_reaxc_species.html lammps-20Jun17/doc/html/fix_reaxc_species.html
--- lammps-19May17/doc/html/fix_reaxc_species.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_reaxc_species.html	2017-06-20 14:03:17.429439043 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_recenter.html lammps-20Jun17/doc/html/fix_recenter.html
--- lammps-19May17/doc/html/fix_recenter.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_recenter.html	2017-06-20 14:03:17.456439849 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_restrain.html lammps-20Jun17/doc/html/fix_restrain.html
--- lammps-19May17/doc/html/fix_restrain.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_restrain.html	2017-06-20 14:03:17.429439043 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -347,7 +348,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_rigid.html lammps-20Jun17/doc/html/fix_rigid.html
--- lammps-19May17/doc/html/fix_rigid.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_rigid.html	2017-06-20 14:03:17.436439253 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -429,12 +430,13 @@
 </li>
 <li><p class="first">zero or more keyword/value pairs may be appended</p>
 </li>
-<li><p class="first">keyword = <em>langevin</em> or <em>temp</em> or <em>iso</em> or <em>aniso</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>couple</em> or <em>tparam</em> or <em>pchain</em> or <em>dilate</em> or <em>force</em> or <em>torque</em> or <em>infile</em></p>
+<li><p class="first">keyword = <em>langevin</em> or <em>reinit</em> or <em>temp</em> or <em>iso</em> or <em>aniso</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>couple</em> or <em>tparam</em> or <em>pchain</em> or <em>dilate</em> or <em>force</em> or <em>torque</em> or <em>infile</em></p>
 <pre class="literal-block">
 <em>langevin</em> values = Tstart Tstop Tperiod seed
   Tstart,Tstop = desired temperature at start/stop of run (temperature units)
   Tdamp = temperature damping parameter (time units)
   seed = random number seed to use for white noise (positive integer)
+<em>reinit</em> = <em>yes</em> or <em>no</em>
 <em>temp</em> values = Tstart Tstop Tdamp
   Tstart,Tstop = desired temperature at start/stop of run (temperature units)
   Tdamp = temperature damping parameter (time units)
@@ -470,10 +472,10 @@
 <div class="section" id="examples">
 <h2>Examples</h2>
 <pre class="literal-block">
-fix 1 clump rigid single
+fix 1 clump rigid single reinit yes
 fix 1 clump rigid/small molecule
 fix 1 clump rigid single force 1 off off on langevin 1.0 1.0 1.0 428984
-fix 1 polychains rigid/nvt molecule temp 1.0 1.0 5.0
+fix 1 polychains rigid/nvt molecule temp 1.0 1.0 5.0 reinit no
 fix 1 polychains rigid molecule force 1*5 off off off force 6*10 off off on
 fix 1 polychains rigid/small molecule langevin 1.0 1.0 1.0 428984
 fix 2 fluid rigid group 3 clump1 clump2 clump3 torque * off off off
@@ -490,7 +492,12 @@
 is computed as the sum of the forces and torques on its constituent
 particles.  The coordinates, velocities, and orientations of the atoms
 in each body are then updated so that the body moves and rotates as a
-single entity.</p>
+single entity.  This is implemented by creating internal data structures
+for each rigid body and performing time integration on these data
+structures.  Positions, velocities, and orientations of the constituent
+particles are regenerated from the rigid body data structures in every
+time step. This restricts which operations and fixes can be applied to
+rigid bodies. See below for a detailed discussion.</p>
 <p>Examples of large rigid bodies are a colloidal particle, or portions
 of a biomolecule such as a protein.</p>
 <p>Example of small rigid bodies are patchy nanoparticles, such as those
@@ -546,8 +553,9 @@
 <div class="admonition note">
 <p class="first admonition-title">Note</p>
 <p class="last">You should not update the atoms in rigid bodies via other
-time-integration fixes (e.g. <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>), or you will be integrating
-their motion more than once each timestep.  When performing a hybrid
+time-integration fixes (e.g. <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, <a class="reference internal" href="fix_move.html"><em>fix move</em></a>),
+or you will have conflicting updates to positions and velocities
+resulting in unphysical behavior in most cases. When performing a hybrid
 simulation with some atoms in rigid bodies, and some not, a separate
 time integration fix like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> should be used for the non-rigid particles.</p>
 </div>
@@ -563,25 +571,31 @@
 setting the force on them to 0.0 (via the <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a> command), and integrating them as usual
 (e.g. via the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command).</p>
 </div>
-<div class="admonition note">
-<p class="first admonition-title">Note</p>
-<p class="last">The aggregate properties of each rigid body are calculated one
-time at the start of the first simulation run after these fixes are
-specified.  The properties include the position and velocity of the
-center-of-mass of the body, its moments of inertia, and its angular
-momentum.  This is done using the properties of the constituent atoms
-of the body at that point in time (or see the <em>infile</em> keyword
-option).  Thereafter, changing properties of individual atoms in the
-body will have no effect on a rigid body&#8217;s dynamics, unless they
-affect the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> interactions that individual
-particles are part of.  For example, you might think you could
-displace the atoms in a body or add a large velocity to each atom in a
-body to make it move in a desired direction before a 2nd run is
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The aggregate properties of each rigid body are
+calculated at the start of a simulation run and are maintained in
+internal data structures. The properties include the position and
+velocity of the center-of-mass of the body, its moments of inertia, and
+its angular momentum.  This is done using the properties of the
+constituent atoms of the body at that point in time (or see the <em>infile</em>
+keyword option).  Thereafter, changing these properties of individual
+atoms in the body will have no effect on a rigid body&#8217;s dynamics, unless
+they effect any computation of per-atom forces or torques. If the
+keyword <em>reinit</em> is set to <em>yes</em> (the default), the rigid body data
+structures will be recreated at the beginning of each <em>run</em> command;
+if the keyword <em>reinit</em> is set to <em>no</em>, the rigid body data structures
+will be built only at the very first <em>run</em> command and maintained for
+as long as the rigid fix is defined. For example, you might think you
+could displace the atoms in a body or add a large velocity to each atom
+in a body to make it move in a desired direction before a 2nd run is
 performed, using the <a class="reference internal" href="set.html"><em>set</em></a> or
 <a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a> or <a class="reference internal" href="velocity.html"><em>velocity</em></a>
-command.  But these commands will not affect the internal attributes
-of the body, and the position and velocity of individual atoms in the
-body will be reset when time integration starts.</p>
+commands.  But these commands will not affect the internal attributes
+of the body unless <em>reinit</em> is set to <em>yes</em>. With <em>reinit</em> set to <em>no</em>
+(or using the <em>infile</em> option, which implies <em>reinit</em> <em>no</em>) the position
+and velocity of individual atoms in the body will be reset when time
+integration starts again.</p>
 </div>
 <hr class="docutils" />
 <p>Each rigid body must have two or more atoms.  An atom can belong to at
@@ -781,6 +795,13 @@
 </div>
 <hr class="docutils" />
 <p>The keyword/value option pairs are used in the following ways.</p>
+<p>The <em>reinit</em> keyword determines, whether the rigid body properties
+are reinitialized between run commands. With the option <em>yes</em> (the
+default) this is done, with the option <em>no</em> this is not done. Turning
+off the reinitialization can be helpful to protect rigid bodies against
+unphysical manipulations between runs or when properties cannot be
+easily recomputed (e.g. when read from a file). When using the <em>infile</em>
+keyword, the <em>reinit</em> option is automatically set to <em>no</em>.</p>
 <p>The <em>langevin</em> and <em>temp</em> and <em>tparam</em> keywords perform thermostatting
 of the rigid bodies, altering both their translational and rotational
 degrees of freedom.  What is meant by &#8220;temperature&#8221; of a collection of
@@ -1103,7 +1124,7 @@
 <h2>Default</h2>
 <p>The option defaults are force * on on on and torque * on on on,
 meaning all rigid bodies are acted on by center-of-mass force and
-torque.  Also Tchain = Pchain = 10, Titer = 1, Torder = 3.</p>
+torque.  Also Tchain = Pchain = 10, Titer = 1, Torder = 3, reinit = yes.</p>
 <hr class="docutils" />
 <p id="hoover"><strong>(Hoover)</strong> Hoover, Phys Rev A, 31, 1695 (1985).</p>
 <p id="kamberaj"><strong>(Kamberaj)</strong> Kamberaj, Low, Neal, J Chem Phys, 122, 224114 (2005).</p>
diff -Naur lammps-19May17/doc/html/fix_rx.html lammps-20Jun17/doc/html/fix_rx.html
--- lammps-19May17/doc/html/fix_rx.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_rx.html	2017-06-20 14:03:17.457439879 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_saed_vtk.html lammps-20Jun17/doc/html/fix_saed_vtk.html
--- lammps-19May17/doc/html/fix_saed_vtk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_saed_vtk.html	2017-06-20 14:03:17.454439789 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_setforce.html lammps-20Jun17/doc/html/fix_setforce.html
--- lammps-19May17/doc/html/fix_setforce.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_setforce.html	2017-06-20 14:03:17.454439789 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_shake.html lammps-20Jun17/doc/html/fix_shake.html
--- lammps-19May17/doc/html/fix_shake.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_shake.html	2017-06-20 14:03:17.471440295 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -347,7 +348,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_shardlow.html lammps-20Jun17/doc/html/fix_shardlow.html
--- lammps-19May17/doc/html/fix_shardlow.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_shardlow.html	2017-06-20 14:03:17.434439193 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_smd.html lammps-20Jun17/doc/html/fix_smd.html
--- lammps-19May17/doc/html/fix_smd.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_smd.html	2017-06-20 14:03:17.459439938 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_smd_adjust_dt.html lammps-20Jun17/doc/html/fix_smd_adjust_dt.html
--- lammps-19May17/doc/html/fix_smd_adjust_dt.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_smd_adjust_dt.html	2017-06-20 14:03:17.453439759 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/fix_smd_integrate_tlsph.html lammps-20Jun17/doc/html/fix_smd_integrate_tlsph.html
--- lammps-19May17/doc/html/fix_smd_integrate_tlsph.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_smd_integrate_tlsph.html	2017-06-20 14:03:17.455439819 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_smd_integrate_ulsph.html lammps-20Jun17/doc/html/fix_smd_integrate_ulsph.html
--- lammps-19May17/doc/html/fix_smd_integrate_ulsph.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_smd_integrate_ulsph.html	2017-06-20 14:03:17.470440265 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_smd_move_triangulated_surface.html lammps-20Jun17/doc/html/fix_smd_move_triangulated_surface.html
--- lammps-19May17/doc/html/fix_smd_move_triangulated_surface.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_smd_move_triangulated_surface.html	2017-06-20 14:03:17.474440385 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_smd_setvel.html lammps-20Jun17/doc/html/fix_smd_setvel.html
--- lammps-19May17/doc/html/fix_smd_setvel.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_smd_setvel.html	2017-06-20 14:03:17.471440295 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -347,7 +348,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_smd_wall_surface.html lammps-20Jun17/doc/html/fix_smd_wall_surface.html
--- lammps-19May17/doc/html/fix_smd_wall_surface.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_smd_wall_surface.html	2017-06-20 14:03:17.418438715 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_spring.html lammps-20Jun17/doc/html/fix_spring.html
--- lammps-19May17/doc/html/fix_spring.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_spring.html	2017-06-20 14:03:17.435439223 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_spring_chunk.html lammps-20Jun17/doc/html/fix_spring_chunk.html
--- lammps-19May17/doc/html/fix_spring_chunk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_spring_chunk.html	2017-06-20 14:03:17.472440325 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_spring_rg.html lammps-20Jun17/doc/html/fix_spring_rg.html
--- lammps-19May17/doc/html/fix_spring_rg.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_spring_rg.html	2017-06-20 14:03:17.470440265 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_spring_self.html lammps-20Jun17/doc/html/fix_spring_self.html
--- lammps-19May17/doc/html/fix_spring_self.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_spring_self.html	2017-06-20 14:03:17.474440385 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_srd.html lammps-20Jun17/doc/html/fix_srd.html
--- lammps-19May17/doc/html/fix_srd.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_srd.html	2017-06-20 14:03:17.459439938 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_store_force.html lammps-20Jun17/doc/html/fix_store_force.html
--- lammps-19May17/doc/html/fix_store_force.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_store_force.html	2017-06-20 14:03:17.418438715 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_store_state.html lammps-20Jun17/doc/html/fix_store_state.html
--- lammps-19May17/doc/html/fix_store_state.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_store_state.html	2017-06-20 14:03:17.426438955 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_temp_berendsen.html lammps-20Jun17/doc/html/fix_temp_berendsen.html
--- lammps-19May17/doc/html/fix_temp_berendsen.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_temp_berendsen.html	2017-06-20 14:03:17.469440236 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_temp_csvr.html lammps-20Jun17/doc/html/fix_temp_csvr.html
--- lammps-19May17/doc/html/fix_temp_csvr.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_temp_csvr.html	2017-06-20 14:03:17.453439759 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_temp_rescale.html lammps-20Jun17/doc/html/fix_temp_rescale.html
--- lammps-19May17/doc/html/fix_temp_rescale.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_temp_rescale.html	2017-06-20 14:03:17.435439223 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_temp_rescale_eff.html lammps-20Jun17/doc/html/fix_temp_rescale_eff.html
--- lammps-19May17/doc/html/fix_temp_rescale_eff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_temp_rescale_eff.html	2017-06-20 14:03:17.426438955 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_tfmc.html lammps-20Jun17/doc/html/fix_tfmc.html
--- lammps-19May17/doc/html/fix_tfmc.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_tfmc.html	2017-06-20 14:03:17.458439909 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_thermal_conductivity.html lammps-20Jun17/doc/html/fix_thermal_conductivity.html
--- lammps-19May17/doc/html/fix_thermal_conductivity.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_thermal_conductivity.html	2017-06-20 14:03:17.431439103 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_ti_spring.html lammps-20Jun17/doc/html/fix_ti_spring.html
--- lammps-19May17/doc/html/fix_ti_spring.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_ti_spring.html	2017-06-20 14:03:17.459439938 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_tmd.html lammps-20Jun17/doc/html/fix_tmd.html
--- lammps-19May17/doc/html/fix_tmd.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_tmd.html	2017-06-20 14:03:17.469440236 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -347,7 +348,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_ttm.html lammps-20Jun17/doc/html/fix_ttm.html
--- lammps-19May17/doc/html/fix_ttm.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_ttm.html	2017-06-20 14:03:17.457439879 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_tune_kspace.html lammps-20Jun17/doc/html/fix_tune_kspace.html
--- lammps-19May17/doc/html/fix_tune_kspace.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_tune_kspace.html	2017-06-20 14:03:17.429439043 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_vector.html lammps-20Jun17/doc/html/fix_vector.html
--- lammps-19May17/doc/html/fix_vector.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_vector.html	2017-06-20 14:03:17.436439253 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_viscosity.html lammps-20Jun17/doc/html/fix_viscosity.html
--- lammps-19May17/doc/html/fix_viscosity.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_viscosity.html	2017-06-20 14:03:17.419438745 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_viscous.html lammps-20Jun17/doc/html/fix_viscous.html
--- lammps-19May17/doc/html/fix_viscous.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_viscous.html	2017-06-20 14:03:17.437439283 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_wall.html lammps-20Jun17/doc/html/fix_wall.html
--- lammps-19May17/doc/html/fix_wall.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_wall.html	2017-06-20 14:03:17.451439699 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_wall_gran.html lammps-20Jun17/doc/html/fix_wall_gran.html
--- lammps-19May17/doc/html/fix_wall_gran.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_wall_gran.html	2017-06-20 14:03:17.419438745 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_wall_gran_region.html lammps-20Jun17/doc/html/fix_wall_gran_region.html
--- lammps-19May17/doc/html/fix_wall_gran_region.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_wall_gran_region.html	2017-06-20 14:03:17.418438715 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_wall_piston.html lammps-20Jun17/doc/html/fix_wall_piston.html
--- lammps-19May17/doc/html/fix_wall_piston.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_wall_piston.html	2017-06-20 14:03:17.420438775 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -349,7 +350,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_wall_reflect.html lammps-20Jun17/doc/html/fix_wall_reflect.html
--- lammps-19May17/doc/html/fix_wall_reflect.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_wall_reflect.html	2017-06-20 14:03:17.472440325 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_wall_region.html lammps-20Jun17/doc/html/fix_wall_region.html
--- lammps-19May17/doc/html/fix_wall_region.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_wall_region.html	2017-06-20 14:03:17.424438895 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fix_wall_srd.html lammps-20Jun17/doc/html/fix_wall_srd.html
--- lammps-19May17/doc/html/fix_wall_srd.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fix_wall_srd.html	2017-06-20 14:03:17.451439699 -0600
@@ -245,6 +245,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -348,7 +349,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/fixes.html lammps-20Jun17/doc/html/fixes.html
--- lammps-19May17/doc/html/fixes.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/fixes.html	2017-06-20 14:03:17.453439759 -0600
@@ -244,6 +244,7 @@
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
@@ -340,7 +341,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -522,6 +523,7 @@
 <li class="toctree-l1"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
+<li class="toctree-l1"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-omp-command">fix qeq/reax/omp command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
diff -Naur lammps-19May17/doc/html/genindex.html lammps-20Jun17/doc/html/genindex.html
--- lammps-19May17/doc/html/genindex.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/genindex.html	2017-06-20 14:03:17.435439223 -0600
@@ -120,7 +120,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -422,6 +422,10 @@
   </dt>
 
       
+  <dt><a href="compute_cnp_atom.html#index-0">compute cnp/atom</a>
+  </dt>
+
+      
   <dt><a href="compute_com.html#index-0">compute com</a>
   </dt>
 
@@ -2006,10 +2010,6 @@
   </dt>
 
       
-  <dt><a href="pair_lj_sf.html#index-0">pair\_style lj/sf</a>
-  </dt>
-
-      
   <dt><a href="pair_lj_smooth.html#index-0">pair\_style lj/smooth</a>
   </dt>
 
@@ -2021,12 +2021,12 @@
   <dt><a href="pair_lj96.html#index-0">pair\_style lj96/cut</a>
   </dt>
 
-  </dl></td>
-  <td style="width: 33%" valign="top"><dl>
       
   <dt><a href="pair_lubricate.html#index-0">pair\_style lubricate</a>
   </dt>
 
+  </dl></td>
+  <td style="width: 33%" valign="top"><dl>
       
   <dt><a href="pair_lubricateU.html#index-0">pair\_style lubricateU</a>
   </dt>
diff -Naur lammps-19May17/doc/html/group.html lammps-20Jun17/doc/html/group.html
--- lammps-19May17/doc/html/group.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/group.html	2017-06-20 14:03:17.469440236 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/group2ndx.html lammps-20Jun17/doc/html/group2ndx.html
--- lammps-19May17/doc/html/group2ndx.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/group2ndx.html	2017-06-20 14:03:17.458439909 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/if.html lammps-20Jun17/doc/html/if.html
--- lammps-19May17/doc/html/if.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/if.html	2017-06-20 14:03:17.472440325 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/improper_class2.html lammps-20Jun17/doc/html/improper_class2.html
--- lammps-19May17/doc/html/improper_class2.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/improper_class2.html	2017-06-20 14:03:17.455439819 -0600
@@ -153,7 +153,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/improper_coeff.html lammps-20Jun17/doc/html/improper_coeff.html
--- lammps-19May17/doc/html/improper_coeff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/improper_coeff.html	2017-06-20 14:03:17.435439223 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/improper_cossq.html lammps-20Jun17/doc/html/improper_cossq.html
--- lammps-19May17/doc/html/improper_cossq.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/improper_cossq.html	2017-06-20 14:03:17.425438925 -0600
@@ -153,7 +153,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/improper_cvff.html lammps-20Jun17/doc/html/improper_cvff.html
--- lammps-19May17/doc/html/improper_cvff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/improper_cvff.html	2017-06-20 14:03:17.431439103 -0600
@@ -153,7 +153,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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diff -Naur lammps-19May17/doc/html/improper_distance.html lammps-20Jun17/doc/html/improper_distance.html
--- lammps-19May17/doc/html/improper_distance.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/improper_distance.html	2017-06-20 14:03:17.419438745 -0600
@@ -153,7 +153,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/improper_fourier.html lammps-20Jun17/doc/html/improper_fourier.html
--- lammps-19May17/doc/html/improper_fourier.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/improper_fourier.html	2017-06-20 14:03:17.423438865 -0600
@@ -153,7 +153,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/improper_harmonic.html lammps-20Jun17/doc/html/improper_harmonic.html
--- lammps-19May17/doc/html/improper_harmonic.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/improper_harmonic.html	2017-06-20 14:03:17.470440265 -0600
@@ -153,7 +153,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/improper_hybrid.html lammps-20Jun17/doc/html/improper_hybrid.html
--- lammps-19May17/doc/html/improper_hybrid.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/improper_hybrid.html	2017-06-20 14:03:17.468440207 -0600
@@ -153,7 +153,7 @@
       <div class="wy-nav-content">
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/improper_none.html lammps-20Jun17/doc/html/improper_none.html
--- lammps-19May17/doc/html/improper_none.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/improper_none.html	2017-06-20 14:03:17.470440265 -0600
@@ -153,7 +153,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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diff -Naur lammps-19May17/doc/html/improper_ring.html lammps-20Jun17/doc/html/improper_ring.html
--- lammps-19May17/doc/html/improper_ring.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/improper_ring.html	2017-06-20 14:03:17.468440207 -0600
@@ -153,7 +153,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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diff -Naur lammps-19May17/doc/html/improper_style.html lammps-20Jun17/doc/html/improper_style.html
--- lammps-19May17/doc/html/improper_style.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/improper_style.html	2017-06-20 14:03:17.458439909 -0600
@@ -243,7 +243,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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diff -Naur lammps-19May17/doc/html/improper_umbrella.html lammps-20Jun17/doc/html/improper_umbrella.html
--- lammps-19May17/doc/html/improper_umbrella.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/improper_umbrella.html	2017-06-20 14:03:17.471440295 -0600
@@ -153,7 +153,7 @@
       <div class="wy-nav-content">
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/improper_zero.html lammps-20Jun17/doc/html/improper_zero.html
--- lammps-19May17/doc/html/improper_zero.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/improper_zero.html	2017-06-20 14:03:17.454439789 -0600
@@ -151,7 +151,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/impropers.html lammps-20Jun17/doc/html/impropers.html
--- lammps-19May17/doc/html/impropers.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/impropers.html	2017-06-20 14:03:17.434439193 -0600
@@ -145,7 +145,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/include.html lammps-20Jun17/doc/html/include.html
--- lammps-19May17/doc/html/include.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/include.html	2017-06-20 14:03:17.419438745 -0600
@@ -242,7 +242,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/info.html lammps-20Jun17/doc/html/info.html
--- lammps-19May17/doc/html/info.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/info.html	2017-06-20 14:03:17.434439193 -0600
@@ -243,7 +243,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/jump.html lammps-20Jun17/doc/html/jump.html
--- lammps-19May17/doc/html/jump.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/jump.html	2017-06-20 14:03:17.426438955 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
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           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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diff -Naur lammps-19May17/doc/html/kspace_modify.html lammps-20Jun17/doc/html/kspace_modify.html
--- lammps-19May17/doc/html/kspace_modify.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/kspace_modify.html	2017-06-20 14:03:17.471440295 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -566,7 +566,8 @@
 gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust =
 yes (MSM), pressure/scalar = yes (MSM), fftbench = yes (PPPM), diff = ik
 (PPPM), mix/disp = pair, force/disp/real = -1.0, force/disp/kspace = -1.0,
-split = 0, tol = 1.0e-6, and disp/auto = no.</p>
+split = 0, tol = 1.0e-6, and disp/auto = no. For pppm/intel, order =
+order/disp = 7.</p>
 <hr class="docutils" />
 <p id="hockney1"><strong>(Hockney)</strong> Hockney and Eastwood, Computer Simulation Using Particles,
 Adam Hilger, NY (1989).</p>
diff -Naur lammps-19May17/doc/html/kspace_style.html lammps-20Jun17/doc/html/kspace_style.html
--- lammps-19May17/doc/html/kspace_style.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/kspace_style.html	2017-06-20 14:03:17.453439759 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
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           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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@@ -303,12 +303,16 @@
   accuracy = desired relative error in forces
 <em>pppm/gpu</em> value = accuracy
   accuracy = desired relative error in forces
+<em>pppm/intel</em> value = accuracy
+  accuracy = desired relative error in forces
 <em>pppm/kk</em> value = accuracy
   accuracy = desired relative error in forces
 <em>pppm/omp</em> value = accuracy
   accuracy = desired relative error in forces
 <em>pppm/cg/omp</em> value = accuracy
   accuracy = desired relative error in forces
+<em>pppm/disp/intel</em> value = accuracy
+  accuracy = desired relative error in forces
 <em>pppm/tip4p/omp</em> value = accuracy
   accuracy = desired relative error in forces
 <em>pppm/stagger</em> value = accuracy
diff -Naur lammps-19May17/doc/html/label.html lammps-20Jun17/doc/html/label.html
--- lammps-19May17/doc/html/label.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/label.html	2017-06-20 14:03:17.471440295 -0600
@@ -241,7 +241,7 @@
       <div class="wy-nav-content">
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           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/lattice.html lammps-20Jun17/doc/html/lattice.html
--- lammps-19May17/doc/html/lattice.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/lattice.html	2017-06-20 14:03:17.458439909 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
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           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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diff -Naur lammps-19May17/doc/html/log.html lammps-20Jun17/doc/html/log.html
--- lammps-19May17/doc/html/log.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/log.html	2017-06-20 14:03:17.434439193 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
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           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/manifolds.html lammps-20Jun17/doc/html/manifolds.html
--- lammps-19May17/doc/html/manifolds.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/manifolds.html	2017-06-20 14:03:17.457439879 -0600
@@ -129,7 +129,7 @@
       <div class="wy-nav-content">
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           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -177,86 +177,77 @@
 <col width="5%" />
 <col width="45%" />
 <col width="44%" />
-<col width="1%" />
 </colgroup>
 <tbody valign="top">
 <tr class="row-odd"><td><em>manifold</em></td>
 <td><em>parameters</em></td>
 <td><em>equation</em></td>
 <td><em>description</em></td>
-<td>&nbsp;</td>
 </tr>
 <tr class="row-even"><td>cylinder</td>
 <td>R</td>
 <td>x^2 + y^2 - R^2 = 0</td>
 <td>Cylinder along z-axis, axis going through (0,0,0)</td>
-<td>&nbsp;</td>
 </tr>
 <tr class="row-odd"><td>cylinder_dent</td>
 <td>R l a</td>
 <td>x^2 + y^2 - r(z)^2 = 0, r(x) = R if | z | &gt; l, r(z) = R - a*(1 + cos(z/l))/2 otherwise</td>
 <td>A cylinder with a dent around z = 0</td>
-<td>&nbsp;</td>
 </tr>
 <tr class="row-even"><td>dumbbell</td>
 <td>a A B c</td>
-<td>-( x^2 + y^2 ) * (a^2 - z^2/c^2) * ( 1 + (A*sin(B*z^2))^4) = 0</td>
+<td>-( x^2 + y^2 ) + (a^2 - z^2/c^2) * ( 1 + (A*sin(B*z^2))^4) = 0</td>
 <td>A dumbbell</td>
-<td>&nbsp;</td>
 </tr>
 <tr class="row-odd"><td>ellipsoid</td>
 <td>a  b c</td>
 <td>(x/a)^2 + (y/b)^2 + (z/c)^2 = 0</td>
 <td>An ellipsoid</td>
-<td>&nbsp;</td>
 </tr>
-<tr class="row-even"><td>plane</td>
+<tr class="row-even"><td>gaussian_bump</td>
+<td>A l rc1 rc2</td>
+<td>if( x &lt; rc1) -z + A * exp( -x^2 / (2 l^2) ); else if( x &lt; rc2 ) -z + a + b*x + c*x^2 + d*x^3; else z</td>
+<td>A Gaussian bump at x = y = 0, smoothly tapered to a flat plane z = 0.</td>
+</tr>
+<tr class="row-odd"><td>plane</td>
 <td>a b c x0 y0 z0</td>
 <td>a*(x-x0) + b*(y-y0) + c*(z-z0) = 0</td>
 <td>A plane with normal (a,b,c) going through point (x0,y0,z0)</td>
-<td>&nbsp;</td>
 </tr>
-<tr class="row-odd"><td>plane_wiggle</td>
+<tr class="row-even"><td>plane_wiggle</td>
 <td>a w</td>
 <td>z - a*sin(w*x) = 0</td>
 <td>A plane with a sinusoidal modulation on z along x.</td>
-<td>&nbsp;</td>
 </tr>
-<tr class="row-even"><td>sphere</td>
+<tr class="row-odd"><td>sphere</td>
 <td>R</td>
 <td>x^2 + y^2 + z^2 - R^2 = 0</td>
 <td>A sphere of radius R</td>
-<td>&nbsp;</td>
 </tr>
-<tr class="row-odd"><td>supersphere</td>
+<tr class="row-even"><td>supersphere</td>
 <td>R q</td>
 <td>| x |^q + | y |^q + | z |^q - R^q = 0</td>
 <td>A supersphere of hyperradius R</td>
-<td>&nbsp;</td>
 </tr>
-<tr class="row-even"><td>spine</td>
+<tr class="row-odd"><td>spine</td>
 <td>a, A, B, B2, c</td>
-<td>-(x^2 + y^2)*(a^2 - z^2/f(z)^2)*(1 + (A*sin(g(z)*z^2))^4), f(z) = c if z &gt; 0, 1 otherwise; g(z) = B if z &gt; 0, B2 otherwise</td>
+<td>-(x^2 + y^2) + (a^2 - z^2/f(z)^2)*(1 + (A*sin(g(z)*z^2))^4), f(z) = c if z &gt; 0, 1 otherwise; g(z) = B if z &gt; 0, B2 otherwise</td>
 <td>An approximation to a dendtritic spine</td>
-<td>&nbsp;</td>
 </tr>
-<tr class="row-odd"><td>spine_two</td>
+<tr class="row-even"><td>spine_two</td>
 <td>a, A, B, B2, c</td>
-<td>-(x^2 + y^2)*(a^2 - z^2/f(z)^2)*(1 + (A*sin(g(z)*z^2))^2), f(z) = c if z &gt; 0, 1 otherwise; g(z) = B if z &gt; 0, B2 otherwise</td>
+<td>-(x^2 + y^2) + (a^2 - z^2/f(z)^2)*(1 + (A*sin(g(z)*z^2))^2), f(z) = c if z &gt; 0, 1 otherwise; g(z) = B if z &gt; 0, B2 otherwise</td>
 <td>Another approximation to a dendtritic spine</td>
-<td>&nbsp;</td>
 </tr>
-<tr class="row-even"><td>thylakoid</td>
+<tr class="row-odd"><td>thylakoid</td>
 <td>wB LB lB</td>
 <td>Various, see <a class="reference internal" href="#paquay1"><span>(Paquay)</span></a></td>
 <td>A model grana thylakoid consisting of two block-like compartments connected by a bridge of width wB, length LB and taper length lB</td>
-<td>&nbsp;</td>
 </tr>
-<tr class="row-odd"><td>torus</td>
+<tr class="row-even"><td>torus</td>
 <td>R r</td>
 <td>(R - sqrt( x^2 + y^2 ) )^2 + z^2 - r^2</td>
 <td>A torus with large radius R and small radius r, centered on (0,0,0)</td>
-<td>&nbsp;</td>
 </tr>
 </tbody>
 </table>
diff -Naur lammps-19May17/doc/html/mass.html lammps-20Jun17/doc/html/mass.html
--- lammps-19May17/doc/html/mass.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/mass.html	2017-06-20 14:03:17.424438895 -0600
@@ -241,7 +241,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/min_modify.html lammps-20Jun17/doc/html/min_modify.html
--- lammps-19May17/doc/html/min_modify.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/min_modify.html	2017-06-20 14:03:17.430439073 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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diff -Naur lammps-19May17/doc/html/min_style.html lammps-20Jun17/doc/html/min_style.html
--- lammps-19May17/doc/html/min_style.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/min_style.html	2017-06-20 14:03:17.434439193 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/minimize.html lammps-20Jun17/doc/html/minimize.html
--- lammps-19May17/doc/html/minimize.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/minimize.html	2017-06-20 14:03:17.433439163 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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diff -Naur lammps-19May17/doc/html/molecule.html lammps-20Jun17/doc/html/molecule.html
--- lammps-19May17/doc/html/molecule.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/molecule.html	2017-06-20 14:03:17.425438925 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/neb.html lammps-20Jun17/doc/html/neb.html
--- lammps-19May17/doc/html/neb.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/neb.html	2017-06-20 14:03:17.455439819 -0600
@@ -163,6 +163,7 @@
 <li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
 <li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
 <li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
@@ -242,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -276,7 +277,7 @@
 <span id="index-0"></span><h1>neb command</h1>
 <div class="section" id="syntax">
 <h2>Syntax</h2>
-<div class="highlight-python"><div class="highlight"><pre>neb etol ftol N1 N2 Nevery file-style arg
+<div class="highlight-python"><div class="highlight"><pre>neb etol ftol N1 N2 Nevery file-style arg keyword
 </pre></div>
 </div>
 <ul>
@@ -290,24 +291,27 @@
 </li>
 <li><p class="first">Nevery = print replica energies and reaction coordinates every this many timesteps</p>
 </li>
-<li><p class="first">file-style= <em>final</em> or <em>each</em> or <em>none</em></p>
+<li><p class="first">file-style = <em>final</em> or <em>each</em> or <em>none</em></p>
 <pre class="literal-block">
 <em>final</em> arg = filename
   filename = file with initial coords for final replica
-    coords for intermediate replicas are linearly interpolated between first and last replica
+    coords for intermediate replicas are linearly interpolated
+    between first and last replica
 <em>each</em> arg = filename
-  filename = unique filename for each replica (except first) with its initial coords
-<em>none</em> arg = no argument
-  all replicas assumed to already have their initial coords
+  filename = unique filename for each replica (except first)
+    with its initial coords
+<em>none</em> arg = no argument all replicas assumed to already have
+    their initial coords
 </pre>
 </li>
 </ul>
+<p>keyword = <em>verbose</em></p>
 </div>
 <div class="section" id="examples">
 <h2>Examples</h2>
 <div class="highlight-python"><div class="highlight"><pre>neb 0.1 0.0 1000 500 50 final coords.final
 neb 0.0 0.001 1000 500 50 each coords.initial.$i
-neb 0.0 0.001 1000 500 50 none
+neb 0.0 0.001 1000 500 50 none verbose
 </pre></div>
 </div>
 </div>
@@ -320,8 +324,8 @@
 of the energy barrier associated with a transition state, e.g. for an
 atom to perform a diffusive hop from one energy basin to another in a
 coordinated fashion with its neighbors.  The implementation in LAMMPS
-follows the discussion in these 3 papers: <a class="reference internal" href="#henkelmana"><span>(HenkelmanA)</span></a>,
-<a class="reference internal" href="#henkelmanb"><span>(HenkelmanB)</span></a>, and <a class="reference internal" href="#nakano3"><span>(Nakano)</span></a>.</p>
+follows the discussion in these 4 papers: <a class="reference internal" href="#henkelmana"><span>(HenkelmanA)</span></a>,
+<a class="reference internal" href="#henkelmanb"><span>(HenkelmanB)</span></a>, <a class="reference internal" href="#nakano3"><span>(Nakano)</span></a> and <a class="reference internal" href="#maras2"><span>(Maras)</span></a>.</p>
 <p>Each replica runs on a partition of one or more processors.  Processor
 partitions are defined at run-time using the -partition command-line
 switch; see <a class="reference internal" href="Section_start.html#start-7"><span>Section 2.7</span></a> of the manual.
@@ -346,18 +350,16 @@
 I.e. the simulation domain, the number of atoms, the interaction
 potentials, and the starting configuration when the neb command is
 issued should be the same for every replica.</p>
-<p>In a NEB calculation each atom in a replica is connected to the same
-atom in adjacent replicas by springs, which induce inter-replica
-forces.  These forces are imposed by the <a class="reference internal" href="fix_neb.html"><em>fix neb</em></a>
-command, which must be used in conjunction with the neb command.  The
-group used to define the fix neb command defines the NEB atoms which
-are the only ones that inter-replica springs are applied to.  If the
-group does not include all atoms, then non-NEB atoms have no
-inter-replica springs and the forces they feel and their motion is
-computed in the usual way due only to other atoms within their
-replica.  Conceptually, the non-NEB atoms provide a background force
-field for the NEB atoms.  They can be allowed to move during the NEB
-minimization procedure (which will typically induce different
+<p>In a NEB calculation each replica is connected to other replicas by
+inter-replica nudging forces.  These forces are imposed by the <a class="reference internal" href="fix_neb.html"><em>fix neb</em></a> command, which must be used in conjunction with the
+neb command.  The group used to define the fix neb command defines the
+NEB atoms which are the only ones that inter-replica springs are
+applied to.  If the group does not include all atoms, then non-NEB
+atoms have no inter-replica springs and the forces they feel and their
+motion is computed in the usual way due only to other atoms within
+their replica.  Conceptually, the non-NEB atoms provide a background
+force field for the NEB atoms.  They can be allowed to move during the
+NEB minimization procedure (which will typically induce different
 coordinates for non-NEB atoms in different replicas), or held fixed
 using other LAMMPS commands such as <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a>.
 Note that the <a class="reference internal" href="partition.html"><em>partition</em></a> command can be used to invoke
@@ -367,31 +369,17 @@
 specified in different manners via the <em>file-style</em> setting, as
 discussed below.  Only atoms whose initial coordinates should differ
 from the current configuration need be specified.</p>
-<p>Conceptually, the initial configuration for the first replica should
-be a state with all the atoms (NEB and non-NEB) having coordinates on
-one side of the energy barrier.  A perfect energy minimum is not
-required, since atoms in the first replica experience no spring forces
-from the 2nd replica.  Thus the damped dynamics minimization will
-drive the first replica to an energy minimum if it is not already
-there.  However, you will typically get better convergence if the
-initial state is already at a minimum.  For example, for a system with
-a free surface, the surface should be fully relaxed before attempting
-a NEB calculation.</p>
-<p>Likewise, the initial configuration of the final replica should be a
-state with all the atoms (NEB and non-NEB) on the other side of the
-energy barrier.  Again, a perfect energy minimum is not required,
-since the atoms in the last replica also experience no spring forces
-from the next-to-last replica, and thus the damped dynamics
-minimization will drive it to an energy minimum.</p>
+<p>Conceptually, the initial and final configurations for the first
+replica should be states on either side of an energy barrier.</p>
 <p>As explained below, the initial configurations of intermediate
 replicas can be atomic coordinates interpolated in a linear fashion
-between the first and last replicas.  This is often adequate state for
+between the first and last replicas.  This is often adequate for
 simple transitions.  For more complex transitions, it may lead to slow
 convergence or even bad results if the minimum energy path (MEP, see
 below) of states over the barrier cannot be correctly converged to
-from such an initial configuration.  In this case, you will want to
-generate initial states for the intermediate replicas that are
-geometrically closer to the MEP and read them in.</p>
+from such an initial path.  In this case, you will want to generate
+initial states for the intermediate replicas that are geometrically
+closer to the MEP and read them in.</p>
 <hr class="docutils" />
 <p>For a <em>file-style</em> setting of <em>final</em>, a filename is specified which
 contains atomic coordinates for zero or more atoms, in the format
@@ -405,10 +393,11 @@
 replicas, the 2nd replica will assign a position that is 10% of the
 distance along a line between the starting and final point, and the
 9th replica will assign a position that is 90% of the distance along
-the line.  Note that this procedure to produce consistent coordinates
-across all the replicas, the current coordinates need to be the same
-in all replicas.  LAMMPS does not check for this, but invalid initial
-configurations will likely result if it is not the case.</p>
+the line.  Note that for this procedure to produce consistent
+coordinates across all the replicas, the current coordinates need to
+be the same in all replicas.  LAMMPS does not check for this, but
+invalid initial configurations will likely result if it is not the
+case.</p>
 <div class="admonition note">
 <p class="first admonition-title">Note</p>
 <p class="last">The &#8220;distance&#8221; between the starting and final point is
@@ -421,8 +410,8 @@
 back into the box when the NEB calculation begins.</p>
 </div>
 <p>For a <em>file-style</em> setting of <em>each</em>, a filename is specified which is
-assumed to be unique to each replica.  This can be done by
-using a variable in the filename, e.g.</p>
+assumed to be unique to each replica.  This can be done by using a
+variable in the filename, e.g.</p>
 <div class="highlight-python"><div class="highlight"><pre>variable i equal part
 neb 0.0 0.001 1000 500 50 each coords.initial.$i
 </pre></div>
@@ -465,11 +454,10 @@
 <p>A non-zero <em>etol</em> means that the NEB calculation will terminate if the
 energy criterion is met by every replica.  The energies being compared
 to <em>etol</em> do not include any contribution from the inter-replica
-forces, since these are non-conservative.  A non-zero <em>ftol</em> means
-that the NEB calculation will terminate if the force criterion is met
-by every replica.  The forces being compared to <em>ftol</em> include the
-inter-replica forces between an atom and its images in adjacent
-replicas.</p>
+nudging forces, since these are non-conservative.  A non-zero <em>ftol</em>
+means that the NEB calculation will terminate if the force criterion
+is met by every replica.  The forces being compared to <em>ftol</em> include
+the inter-replica nudging forces.</p>
 <p>The maximum number of iterations in each stage is set by <em>N1</em> and
 <em>N2</em>.  These are effectively timestep counts since each iteration of
 damped dynamics is like a single timestep in a dynamics
@@ -485,24 +473,25 @@
 finding a good energy barrier.  <em>N1</em> and <em>N2</em> must both be multiples
 of <em>Nevery</em>.</p>
 <p>In the first stage of NEB, the set of replicas should converge toward
-the minimum energy path (MEP) of conformational states that transition
-over the barrier.  The MEP for a barrier is defined as a sequence of
-3N-dimensional states that cross the barrier at its saddle point, each
-of which has a potential energy gradient parallel to the MEP itself.
-The replica states will also be roughly equally spaced along the MEP
-due to the inter-replica spring force added by the <a class="reference internal" href="fix_neb.html"><em>fix neb</em></a> command.</p>
-<p>In the second stage of NEB, the replica with the highest energy
-is selected and the inter-replica forces on it are converted to a
-force that drives its atom coordinates to the top or saddle point of
-the barrier, via the barrier-climbing calculation described in
+a minimum energy path (MEP) of conformational states that transition
+over a barrier.  The MEP for a transition is defined as a sequence of
+3N-dimensional states, each of which has a potential energy gradient
+parallel to the MEP itself.  The configuration of highest energy along
+a MEP corresponds to a saddle point.  The replica states will also be
+roughly equally spaced along the MEP due to the inter-replica nugding
+force added by the <a class="reference internal" href="fix_neb.html"><em>fix neb</em></a> command.</p>
+<p>In the second stage of NEB, the replica with the highest energy is
+selected and the inter-replica forces on it are converted to a force
+that drives its atom coordinates to the top or saddle point of the
+barrier, via the barrier-climbing calculation described in
 <a class="reference internal" href="#henkelmanb"><span>(HenkelmanB)</span></a>.  As before, the other replicas rearrange
 themselves along the MEP so as to be roughly equally spaced.</p>
 <p>When both stages are complete, if the NEB calculation was successful,
-one of the replicas should be an atomic configuration at the top or
-saddle point of the barrier, the potential energies for the set of
-replicas should represent the energy profile of the barrier along the
-MEP, and the configurations of the replicas should be a sequence of
-configurations along the MEP.</p>
+the configurations of the replicas should be along (close to) the MEP
+and the replica with the highest energy should be an atomic
+configuration at (close to) the saddle point of the transition. The
+potential energies for the set of replicas represents the energy
+profile of the transition along the MEP.</p>
 <hr class="docutils" />
 <p>A few other settings in your input script are required or advised to
 perform a NEB calculation.  See the NOTE about the choice of timestep
@@ -535,9 +524,9 @@
 IDN xN yN zN
 </pre></div>
 </div>
-<p>The fields are the atom ID, followed by the x,y,z coordinates.
-The lines can be listed in any order.  Additional trailing information
-on the line is OK, such as a comment.</p>
+<p>The fields are the atom ID, followed by the x,y,z coordinates.  The
+lines can be listed in any order.  Additional trailing information on
+the line is OK, such as a comment.</p>
 <p>Note that for a typical NEB calculation you do not need to specify
 initial coordinates for very many atoms to produce differing starting
 and final replicas whose intermediate replicas will converge to the
@@ -555,35 +544,48 @@
 contains a line of output, printed once every <em>Nevery</em> timesteps.  It
 contains the timestep, the maximum force per replica, the maximum
 force per atom (in any replica), potential gradients in the initial,
-final, and climbing replicas, the forward and backward energy barriers,
-the total reaction coordinate (RDT), and the normalized reaction
-coordinate and potential energy of each replica.</p>
-<p>The &#8220;maximum force per replica&#8221; is
-the two-norm of the 3N-length force vector for the atoms in each
-replica, maximized across replicas, which is what the <em>ftol</em> setting
-is checking against.  In this case, N is all the atoms in each
-replica.  The &#8220;maximum force per atom&#8221; is the maximum force component
-of any atom in any replica.  The potential gradients are the two-norm
-of the 3N-length force vector solely due to the interaction potential i.e.
-without adding in inter-replica forces. Note that inter-replica forces
-are zero in the initial and final replicas, and only affect
-the direction in the climbing replica. For this reason, the &#8220;maximum
-force per replica&#8221; is often equal to the potential gradient in the
-climbing replica. In the first stage of NEB, there is no climbing
-replica, and so the potential gradient in the highest energy replica
-is reported, since this replica will become the climbing replica
-in the second stage of NEB.</p>
-<p>The &#8220;reaction coordinate&#8221; (RD) for each
-replica is the two-norm of the 3N-length vector of distances between
-its atoms and the preceding replica&#8217;s atoms, added to the RD of the
-preceding replica. The RD of the first replica RD1 = 0.0;
-the RD of the final replica RDN = RDT, the total reaction coordinate.
-The normalized RDs are divided by RDT,
-so that they form a monotonically increasing sequence
-from zero to one. When computing RD, N only includes the atoms
-being operated on by the fix neb command.</p>
-<p>The forward (reverse) energy barrier is the potential energy of the highest
-replica minus the energy of the first (last) replica.</p>
+final, and climbing replicas, the forward and backward energy
+barriers, the total reaction coordinate (RDT), and the normalized
+reaction coordinate and potential energy of each replica.</p>
+<p>The &#8220;maximum force per replica&#8221; is the two-norm of the 3N-length force
+vector for the atoms in each replica, maximized across replicas, which
+is what the <em>ftol</em> setting is checking against.  In this case, N is
+all the atoms in each replica.  The &#8220;maximum force per atom&#8221; is the
+maximum force component of any atom in any replica.  The potential
+gradients are the two-norm of the 3N-length force vector solely due to
+the interaction potential i.e.  without adding in inter-replica
+forces.</p>
+<p>The &#8220;reaction coordinate&#8221; (RD) for each replica is the two-norm of the
+3N-length vector of distances between its atoms and the preceding
+replica&#8217;s atoms, added to the RD of the preceding replica. The RD of
+the first replica RD1 = 0.0; the RD of the final replica RDN = RDT,
+the total reaction coordinate.  The normalized RDs are divided by RDT,
+so that they form a monotonically increasing sequence from zero to
+one. When computing RD, N only includes the atoms being operated on by
+the fix neb command.</p>
+<p>The forward (reverse) energy barrier is the potential energy of the
+highest replica minus the energy of the first (last) replica.</p>
+<p>Supplementary informations for all replicas can be printed out to the
+screen and master log.lammps file by adding the verbose keyword. These
+informations include the following.  The &#8220;path angle&#8221; (pathangle) for
+the replica i which is the angle between the 3N-length vectors (Ri-1 -
+Ri) and (Ri+1 - Ri) (where Ri is the atomic coordinates of replica
+i). A &#8220;path angle&#8221; of 180 indicates that replicas i-1, i and i+1 are
+aligned.  &#8220;angletangrad&#8221; is the angle between the 3N-length tangent
+vector and the 3N-length force vector at image i. The tangent vector
+is calculated as in <a class="reference internal" href="#henkelmana"><span>(HenkelmanA)</span></a> for all intermediate
+replicas and at R2 - R1 and RM - RM-1 for the first and last replica,
+respectively.  &#8220;anglegrad&#8221; is the angle between the 3N-length energy
+gradient vector of replica i and that of replica i+1. It is not
+defined for the final replica and reads nan.  gradV is the norm of the
+energy gradient of image i.  ReplicaForce is the two-norm of the
+3N-length force vector (including nudging forces) for replica i.
+MaxAtomForce is the maximum force component of any atom in replica i.</p>
+<p>When a NEB calculation does not converge properly, these suplementary
+informations can help understanding what is going wrong. For instance
+when the path angle becomes accute the definition of tangent used in
+the NEB calculation is questionable and the NEB cannot may diverge
+<a class="reference internal" href="#maras2"><span>(Maras)</span></a>.</p>
 <p>When running on multiple partitions, LAMMPS produces additional log
 files for each partition, e.g. log.lammps.0, log.lammps.1, etc.  For a
 NEB calculation, these contain the thermodynamic output for each
@@ -647,15 +649,22 @@
 package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
 for more info on packages.</p>
 </div>
+<hr class="docutils" />
 <div class="section" id="related-commands">
 <h2>Related commands</h2>
-<p><a class="reference internal" href="prd.html"><em>prd</em></a>, <a class="reference internal" href="temper.html"><em>temper</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a></p>
-<p><strong>Default:</strong> none</p>
+<p><a class="reference internal" href="prd.html"><em>prd</em></a>, <a class="reference internal" href="temper.html"><em>temper</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>,
+<a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default</h2>
+<p>none</p>
 <hr class="docutils" />
 <p id="henkelmana"><strong>(HenkelmanA)</strong> Henkelman and Jonsson, J Chem Phys, 113, 9978-9985 (2000).</p>
 <p id="henkelmanb"><strong>(HenkelmanB)</strong> Henkelman, Uberuaga, Jonsson, J Chem Phys, 113,
 9901-9904 (2000).</p>
 <p id="nakano3"><strong>(Nakano)</strong> Nakano, Comp Phys Comm, 178, 280-289 (2008).</p>
+<p id="maras2"><strong>(Maras)</strong> Maras, Trushin, Stukowski, Ala-Nissila, Jonsson,
+Comp Phys Comm, 205, 13-21 (2016)</p>
 </div>
 </div>
 
diff -Naur lammps-19May17/doc/html/neigh_modify.html lammps-20Jun17/doc/html/neigh_modify.html
--- lammps-19May17/doc/html/neigh_modify.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/neigh_modify.html	2017-06-20 14:03:17.456439849 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/neighbor.html lammps-20Jun17/doc/html/neighbor.html
--- lammps-19May17/doc/html/neighbor.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/neighbor.html	2017-06-20 14:03:17.452439729 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/newton.html lammps-20Jun17/doc/html/newton.html
--- lammps-19May17/doc/html/newton.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/newton.html	2017-06-20 14:03:17.425438925 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/next.html lammps-20Jun17/doc/html/next.html
--- lammps-19May17/doc/html/next.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/next.html	2017-06-20 14:03:17.451439699 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/objects.inv lammps-20Jun17/doc/html/objects.inv
--- lammps-19May17/doc/html/objects.inv	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/objects.inv	2017-06-20 14:03:17.473440355 -0600
@@ -1,35 +1,31 @@
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���f�X��(�����]��u�]W;�0�
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diff -Naur lammps-19May17/doc/html/package.html lammps-20Jun17/doc/html/package.html
--- lammps-19May17/doc/html/package.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/package.html	2017-06-20 14:03:17.429439043 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -780,12 +780,10 @@
 if the &#8220;-sf intel&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>
 is used.  If it is not used, you must invoke the package intel
 command in your input script or or via the &#8220;-pk intel&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
-<dl class="docutils">
-<dt>For the KOKKOS package, the option defaults neigh = full, neigh/qeq</dt>
-<dd>= full, newton = off, binsize = 0.0, and comm = device.  These settings
-are made automatically by the required &#8220;-k on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.  You can change them bu using the</dd>
-</dl>
-<p>package kokkos command in your input script or via the &#8220;-pk kokkos&#8221;
+<p>For the KOKKOS package, the option defaults neigh = full,
+neigh/qeq = full, newton = off, binsize = 0.0, and comm = device.
+These settings are made automatically by the required &#8220;-k on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.  You can change them bu using the
+package kokkos command in your input script or via the &#8220;-pk kokkos&#8221;
 <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
 <p>For the OMP package, the default is Nthreads = 0 and the option
 defaults are neigh = yes.  These settings are made automatically if
diff -Naur lammps-19May17/doc/html/pair_adp.html lammps-20Jun17/doc/html/pair_adp.html
--- lammps-19May17/doc/html/pair_adp.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_adp.html	2017-06-20 14:03:17.452439729 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_agni.html lammps-20Jun17/doc/html/pair_agni.html
--- lammps-19May17/doc/html/pair_agni.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_agni.html	2017-06-20 14:03:17.419438745 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_airebo.html lammps-20Jun17/doc/html/pair_airebo.html
--- lammps-19May17/doc/html/pair_airebo.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_airebo.html	2017-06-20 14:03:17.452439729 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_awpmd.html lammps-20Jun17/doc/html/pair_awpmd.html
--- lammps-19May17/doc/html/pair_awpmd.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_awpmd.html	2017-06-20 14:03:17.428439013 -0600
@@ -338,11 +338,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -423,6 +422,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -481,6 +481,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -522,7 +523,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_beck.html lammps-20Jun17/doc/html/pair_beck.html
--- lammps-19May17/doc/html/pair_beck.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_beck.html	2017-06-20 14:03:17.428439013 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_body.html lammps-20Jun17/doc/html/pair_body.html
--- lammps-19May17/doc/html/pair_body.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_body.html	2017-06-20 14:03:17.452439729 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_bop.html lammps-20Jun17/doc/html/pair_bop.html
--- lammps-19May17/doc/html/pair_bop.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_bop.html	2017-06-20 14:03:17.455439819 -0600
@@ -338,11 +338,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -423,6 +422,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -481,6 +481,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -522,7 +523,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_born.html lammps-20Jun17/doc/html/pair_born.html
--- lammps-19May17/doc/html/pair_born.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_born.html	2017-06-20 14:03:17.456439849 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_brownian.html lammps-20Jun17/doc/html/pair_brownian.html
--- lammps-19May17/doc/html/pair_brownian.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_brownian.html	2017-06-20 14:03:17.426438955 -0600
@@ -338,11 +338,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -423,6 +422,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -481,6 +481,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -522,7 +523,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_buck.html lammps-20Jun17/doc/html/pair_buck.html
--- lammps-19May17/doc/html/pair_buck.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_buck.html	2017-06-20 14:03:17.472440325 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_buck_long.html lammps-20Jun17/doc/html/pair_buck_long.html
--- lammps-19May17/doc/html/pair_buck_long.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_buck_long.html	2017-06-20 14:03:17.469440236 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_charmm.html lammps-20Jun17/doc/html/pair_charmm.html
--- lammps-19May17/doc/html/pair_charmm.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_charmm.html	2017-06-20 14:03:17.425438925 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_class2.html lammps-20Jun17/doc/html/pair_class2.html
--- lammps-19May17/doc/html/pair_class2.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_class2.html	2017-06-20 14:03:17.468440207 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
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 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_coeff.html lammps-20Jun17/doc/html/pair_coeff.html
--- lammps-19May17/doc/html/pair_coeff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_coeff.html	2017-06-20 14:03:17.472440325 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_colloid.html lammps-20Jun17/doc/html/pair_colloid.html
--- lammps-19May17/doc/html/pair_colloid.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_colloid.html	2017-06-20 14:03:17.473440355 -0600
@@ -337,11 +337,10 @@
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 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
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 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_comb.html lammps-20Jun17/doc/html/pair_comb.html
--- lammps-19May17/doc/html/pair_comb.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_comb.html	2017-06-20 14:03:17.456439849 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
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 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
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 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
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 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_coul.html lammps-20Jun17/doc/html/pair_coul.html
--- lammps-19May17/doc/html/pair_coul.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_coul.html	2017-06-20 14:03:17.426438955 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
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 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_coul_diel.html lammps-20Jun17/doc/html/pair_coul_diel.html
--- lammps-19May17/doc/html/pair_coul_diel.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_coul_diel.html	2017-06-20 14:03:17.419438745 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_cs.html lammps-20Jun17/doc/html/pair_cs.html
--- lammps-19May17/doc/html/pair_cs.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_cs.html	2017-06-20 14:03:17.430439073 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_dipole.html lammps-20Jun17/doc/html/pair_dipole.html
--- lammps-19May17/doc/html/pair_dipole.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_dipole.html	2017-06-20 14:03:17.419438745 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_dpd.html lammps-20Jun17/doc/html/pair_dpd.html
--- lammps-19May17/doc/html/pair_dpd.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_dpd.html	2017-06-20 14:03:17.453439759 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_dpd_fdt.html lammps-20Jun17/doc/html/pair_dpd_fdt.html
--- lammps-19May17/doc/html/pair_dpd_fdt.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_dpd_fdt.html	2017-06-20 14:03:17.456439849 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_dsmc.html lammps-20Jun17/doc/html/pair_dsmc.html
--- lammps-19May17/doc/html/pair_dsmc.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_dsmc.html	2017-06-20 14:03:17.452439729 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_eam.html lammps-20Jun17/doc/html/pair_eam.html
--- lammps-19May17/doc/html/pair_eam.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_eam.html	2017-06-20 14:03:17.426438955 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_edip.html lammps-20Jun17/doc/html/pair_edip.html
--- lammps-19May17/doc/html/pair_edip.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_edip.html	2017-06-20 14:03:17.427438984 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_eff.html lammps-20Jun17/doc/html/pair_eff.html
--- lammps-19May17/doc/html/pair_eff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_eff.html	2017-06-20 14:03:17.457439879 -0600
@@ -338,11 +338,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -423,6 +422,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -481,6 +481,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -522,7 +523,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_eim.html lammps-20Jun17/doc/html/pair_eim.html
--- lammps-19May17/doc/html/pair_eim.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_eim.html	2017-06-20 14:03:17.436439253 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_exp6_rx.html lammps-20Jun17/doc/html/pair_exp6_rx.html
--- lammps-19May17/doc/html/pair_exp6_rx.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_exp6_rx.html	2017-06-20 14:03:17.452439729 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_gauss.html lammps-20Jun17/doc/html/pair_gauss.html
--- lammps-19May17/doc/html/pair_gauss.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_gauss.html	2017-06-20 14:03:17.473440355 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_gayberne.html lammps-20Jun17/doc/html/pair_gayberne.html
--- lammps-19May17/doc/html/pair_gayberne.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_gayberne.html	2017-06-20 14:03:17.430439073 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_gran.html lammps-20Jun17/doc/html/pair_gran.html
--- lammps-19May17/doc/html/pair_gran.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_gran.html	2017-06-20 14:03:17.436439253 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_gromacs.html lammps-20Jun17/doc/html/pair_gromacs.html
--- lammps-19May17/doc/html/pair_gromacs.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_gromacs.html	2017-06-20 14:03:17.456439849 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_gw.html lammps-20Jun17/doc/html/pair_gw.html
--- lammps-19May17/doc/html/pair_gw.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_gw.html	2017-06-20 14:03:17.458439909 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_hbond_dreiding.html lammps-20Jun17/doc/html/pair_hbond_dreiding.html
--- lammps-19May17/doc/html/pair_hbond_dreiding.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_hbond_dreiding.html	2017-06-20 14:03:17.431439103 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
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 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_hybrid.html lammps-20Jun17/doc/html/pair_hybrid.html
--- lammps-19May17/doc/html/pair_hybrid.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_hybrid.html	2017-06-20 14:03:17.430439073 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
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 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_kim.html lammps-20Jun17/doc/html/pair_kim.html
--- lammps-19May17/doc/html/pair_kim.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_kim.html	2017-06-20 14:03:17.428439013 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_kolmogorov_crespi_z.html lammps-20Jun17/doc/html/pair_kolmogorov_crespi_z.html
--- lammps-19May17/doc/html/pair_kolmogorov_crespi_z.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_kolmogorov_crespi_z.html	2017-06-20 14:03:17.437439283 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
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 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_lcbop.html lammps-20Jun17/doc/html/pair_lcbop.html
--- lammps-19May17/doc/html/pair_lcbop.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_lcbop.html	2017-06-20 14:03:17.453439759 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
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 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_line_lj.html lammps-20Jun17/doc/html/pair_line_lj.html
--- lammps-19May17/doc/html/pair_line_lj.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_line_lj.html	2017-06-20 14:03:17.427438984 -0600
@@ -337,11 +337,10 @@
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 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_list.html lammps-20Jun17/doc/html/pair_list.html
--- lammps-19May17/doc/html/pair_list.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_list.html	2017-06-20 14:03:17.437439283 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_lj.html lammps-20Jun17/doc/html/pair_lj.html
--- lammps-19May17/doc/html/pair_lj.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_lj.html	2017-06-20 14:03:17.429439043 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_lj96.html lammps-20Jun17/doc/html/pair_lj96.html
--- lammps-19May17/doc/html/pair_lj96.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_lj96.html	2017-06-20 14:03:17.437439283 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_lj_cubic.html lammps-20Jun17/doc/html/pair_lj_cubic.html
--- lammps-19May17/doc/html/pair_lj_cubic.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_lj_cubic.html	2017-06-20 14:03:17.474440385 -0600
@@ -337,11 +337,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_lj_expand.html lammps-20Jun17/doc/html/pair_lj_expand.html
--- lammps-19May17/doc/html/pair_lj_expand.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_lj_expand.html	2017-06-20 14:03:17.435439223 -0600
@@ -337,11 +337,10 @@
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_lj_long.html lammps-20Jun17/doc/html/pair_lj_long.html
--- lammps-19May17/doc/html/pair_lj_long.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_lj_long.html	2017-06-20 14:03:17.471440295 -0600
@@ -34,7 +34,7 @@
   
     <link rel="top" title="LAMMPS documentation" href="index.html"/>
         <link rel="up" title="Pair Styles" href="pairs.html"/>
-        <link rel="next" title="pair_style lj/sf command" href="pair_lj_sf.html"/>
+        <link rel="next" title="pair_style lj/smooth command" href="pair_lj_smooth.html"/>
         <link rel="prev" title="pair_style lj/expand command" href="pair_lj_expand.html"/> 
 
   
@@ -330,6 +330,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a><ul>
@@ -340,8 +341,6 @@
 <li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -540,7 +541,7 @@
   
     <div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
       
-        <a href="pair_lj_sf.html" class="btn btn-neutral float-right" title="pair_style lj/sf command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
+        <a href="pair_lj_smooth.html" class="btn btn-neutral float-right" title="pair_style lj/smooth command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
       
       
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@@ -554,6 +555,9 @@
   <div class="section" id="pair-style-lj-long-coul-long-command">
 <span id="index-0"></span><h1>pair_style lj/long/coul/long command</h1>
 </div>
+<div class="section" id="pair-style-lj-long-coul-long-intel-command">
+<h1>pair_style lj/long/coul/long/intel command</h1>
+</div>
 <div class="section" id="pair-style-lj-long-coul-long-omp-command">
 <h1>pair_style lj/long/coul/long/omp command</h1>
 </div>
@@ -761,7 +765,7 @@
   
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diff -Naur lammps-19May17/doc/html/pair_lj_sf.html lammps-20Jun17/doc/html/pair_lj_sf.html
--- lammps-19May17/doc/html/pair_lj_sf.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_lj_sf.html	1969-12-31 17:00:00.000000000 -0700
@@ -1,717 +0,0 @@
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-<li class="toctree-l2"><a class="reference internal" href="pair_adp.html">pair_style adp command</a></li>
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-<li class="toctree-l2"><a class="reference internal" href="pair_beck.html">pair_style beck command</a></li>
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-<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-wolf-command">pair_style born/coul/wolf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-wolf-gpu-command">pair_style born/coul/wolf/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-wolf-omp-command">pair_style born/coul/wolf/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-dsf-command">pair_style born/coul/dsf command</a></li>
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-<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-cut-command">pair_style buck/coul/cut command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-cut-gpu-command">pair_style buck/coul/cut/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-cut-intel-command">pair_style buck/coul/cut/intel command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-cut-kk-command">pair_style buck/coul/cut/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-cut-omp-command">pair_style buck/coul/cut/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-long-command">pair_style buck/coul/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-long-cs-command">pair_style buck/coul/long/cs command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-long-gpu-command">pair_style buck/coul/long/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-long-intel-command">pair_style buck/coul/long/intel command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-long-kk-command">pair_style buck/coul/long/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-long-omp-command">pair_style buck/coul/long/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-msm-command">pair_style buck/coul/msm command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-msm-omp-command">pair_style buck/coul/msm/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_buck_long.html">pair_style buck/long/coul/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_buck_long.html#pair-style-buck-long-coul-long-omp-command">pair_style buck/long/coul/long/omp command</a></li>
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-<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-long-omp-command">pair_style lj/charmm/coul/long/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-msm-command">pair_style lj/charmm/coul/msm command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-msm-omp-command">pair_style lj/charmm/coul/msm/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmmfsw-coul-charmmfsh-command">pair_style lj/charmmfsw/coul/charmmfsh command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmmfsw-coul-long-command">pair_style lj/charmmfsw/coul/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_class2.html">pair_style lj/class2 command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-gpu-command">pair_style lj/class2/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-kk-command">pair_style lj/class2/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-omp-command">pair_style lj/class2/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-cut-command">pair_style lj/class2/coul/cut command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-cut-kk-command">pair_style lj/class2/coul/cut/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-cut-omp-command">pair_style lj/class2/coul/cut/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-long-command">pair_style lj/class2/coul/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-long-gpu-command">pair_style lj/class2/coul/long/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-long-kk-command">pair_style lj/class2/coul/long/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-long-omp-command">pair_style lj/class2/coul/long/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_colloid.html">pair_style colloid command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_colloid.html#pair-style-colloid-gpu-command">pair_style colloid/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_colloid.html#pair-style-colloid-omp-command">pair_style colloid/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_comb.html">pair_style comb command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_comb.html#pair-style-comb-omp-command">pair_style comb/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_comb.html#pair-style-comb3-command">pair_style comb3 command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html">pair_style coul/cut command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-cut-gpu-command">pair_style coul/cut/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-cut-kk-command">pair_style coul/cut/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-cut-omp-command">pair_style coul/cut/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-debye-command">pair_style coul/debye command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-debye-gpu-command">pair_style coul/debye/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-debye-kk-command">pair_style coul/debye/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-debye-omp-command">pair_style coul/debye/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-dsf-command">pair_style coul/dsf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-dsf-gpu-command">pair_style coul/dsf/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-dsf-kk-command">pair_style coul/dsf/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-dsf-omp-command">pair_style coul/dsf/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-long-command">pair_style coul/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-long-cs-command">pair_style coul/long/cs command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-long-omp-command">pair_style coul/long/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-long-gpu-command">pair_style coul/long/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-long-kk-command">pair_style coul/long/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-msm-command">pair_style coul/msm command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-msm-omp-command">pair_style coul/msm/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-streitz-command">pair_style coul/streitz command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-wolf-command">pair_style coul/wolf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-wolf-kk-command">pair_style coul/wolf/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-wolf-omp-command">pair_style coul/wolf/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-tip4p-cut-command">pair_style tip4p/cut command</a></li>
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-<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-tip4p-long-omp-command">pair_style tip4p/long/omp command</a></li>
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-<li class="toctree-l2"><a class="reference internal" href="pair_coul_diel.html#pair-style-coul-diel-omp-command">pair_style coul/diel/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_cs.html">pair_style born/coul/long/cs command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_cs.html#pair-style-buck-coul-long-cs-command">pair_style buck/coul/long/cs command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_cs.html#pair-style-born-coul-dsf-cs-command">pair_style born/coul/dsf/cs command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html">pair_style lj/cut/dipole/cut command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-cut-dipole-cut-gpu-command">pair_style lj/cut/dipole/cut/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-cut-dipole-cut-omp-command">pair_style lj/cut/dipole/cut/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-sf-dipole-sf-command">pair_style lj/sf/dipole/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-sf-dipole-sf-gpu-command">pair_style lj/sf/dipole/sf/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-sf-dipole-sf-omp-command">pair_style lj/sf/dipole/sf/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-cut-dipole-long-command">pair_style lj/cut/dipole/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-long-dipole-long-command">pair_style lj/long/dipole/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html">pair_style dpd command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html#pair-style-dpd-gpu-command">pair_style dpd/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html#pair-style-dpd-omp-command">pair_style dpd/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html#pair-style-dpd-tstat-command">pair_style dpd/tstat command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html#pair-style-dpd-tstat-gpu-command">pair_style dpd/tstat/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html#pair-style-dpd-tstat-omp-command">pair_style dpd/tstat/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dpd_fdt.html">pair_style dpd/fdt command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dpd_fdt.html#pair-style-dpd-fdt-energy-command">pair_style dpd/fdt/energy command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_dsmc.html">pair_style dsmc command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html">pair_style eam command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-gpu-command">pair_style eam/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-intel-command">pair_style eam/intel command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-kk-command">pair_style eam/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-omp-command">pair_style eam/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-opt-command">pair_style eam/opt command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-alloy-command">pair_style eam/alloy command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-alloy-gpu-command">pair_style eam/alloy/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-alloy-kk-command">pair_style eam/alloy/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-alloy-omp-command">pair_style eam/alloy/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-alloy-opt-command">pair_style eam/alloy/opt command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-cd-command">pair_style eam/cd command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-cd-omp-command">pair_style eam/cd/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-fs-command">pair_style eam/fs command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-fs-gpu-command">pair_style eam/fs/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-fs-kk-command">pair_style eam/fs/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-fs-omp-command">pair_style eam/fs/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-fs-opt-command">pair_style eam/fs/opt command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_edip.html">pair_style edip command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_edip.html#pair-style-edip-multi-command">pair_style edip/multi command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eff.html">pair_style eff/cut command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eim.html">pair_style eim command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_eim.html#pair-style-eim-omp-command">pair_style eim/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_exp6_rx.html">pair_style exp6/rx command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gauss.html">pair_style gauss command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gauss.html#pair-style-gauss-gpu-command">pair_style gauss/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gauss.html#pair-style-gauss-omp-command">pair_style gauss/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gauss.html#pair-style-gauss-cut-command">pair_style gauss/cut command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gauss.html#pair-style-gauss-cut-omp-command">pair_style gauss/cut/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gayberne.html">pair_style gayberne command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gayberne.html#pair-style-gayberne-gpu-command">pair_style gayberne/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gayberne.html#pair-style-gayberne-intel-command">pair_style gayberne/intel command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gayberne.html#pair-style-gayberne-omp-command">pair_style gayberne/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gran.html">pair_style gran/hooke command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gran.html#pair-style-gran-omp-command">pair_style gran/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gran.html#pair-style-gran-hooke-history-command">pair_style gran/hooke/history command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gran.html#pair-style-gran-hooke-history-omp-command">pair_style gran/hooke/history/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gran.html#pair-style-gran-hertz-history-command">pair_style gran/hertz/history command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gran.html#pair-style-gran-hertz-history-omp-command">pair_style gran/hertz/history/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gromacs.html">pair_style lj/gromacs command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gromacs.html#pair-style-lj-gromacs-gpu-command">pair_style lj/gromacs/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gromacs.html#pair-style-lj-gromacs-omp-command">pair_style lj/gromacs/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gromacs.html#pair-style-lj-gromacs-coul-gromacs-command">pair_style lj/gromacs/coul/gromacs command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gromacs.html#pair-style-lj-gromacs-coul-gromacs-omp-command">pair_style lj/gromacs/coul/gromacs/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gw.html">pair_style gw command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_gw.html#pair-style-gw-zbl-command">pair_style gw/zbl command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_hbond_dreiding.html">pair_style hbond/dreiding/lj command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_hbond_dreiding.html#pair-style-hbond-dreiding-lj-omp-command">pair_style hbond/dreiding/lj/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_hbond_dreiding.html#pair-style-hbond-dreiding-morse-command">pair_style hbond/dreiding/morse command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_hbond_dreiding.html#pair-style-hbond-dreiding-morse-omp-command">pair_style hbond/dreiding/morse/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html">pair_style hybrid command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html#pair-style-hybrid-omp-command">pair_style hybrid/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html#pair-style-hybrid-overlay-command">pair_style hybrid/overlay command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html#pair-style-hybrid-overlay-omp-command">pair_style hybrid/overlay/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_kim.html">pair_style kim command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_kolmogorov_crespi_z.html">pair_style kolmogorov/crespi/z command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lcbop.html">pair_style lcbop command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_line_lj.html">pair_style line/lj command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_list.html">pair_style list command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html">pair_style lj/cut command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-gpu-command">pair_style lj/cut/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-intel-command">pair_style lj/cut/intel command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-kk-command">pair_style lj/cut/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-opt-command">pair_style lj/cut/opt command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-omp-command">pair_style lj/cut/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-cut-command">pair_style lj/cut/coul/cut command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-cut-gpu-command">pair_style lj/cut/coul/cut/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-cut-omp-command">pair_style lj/cut/coul/cut/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-debye-command">pair_style lj/cut/coul/debye command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-debye-gpu-command">pair_style lj/cut/coul/debye/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-debye-kk-command">pair_style lj/cut/coul/debye/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-debye-omp-command">pair_style lj/cut/coul/debye/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-dsf-command">pair_style lj/cut/coul/dsf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-dsf-gpu-command">pair_style lj/cut/coul/dsf/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-dsf-kk-command">pair_style lj/cut/coul/dsf/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-dsf-omp-command">pair_style lj/cut/coul/dsf/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-long-command">pair_style lj/cut/coul/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-long-cs-command">pair_style lj/cut/coul/long/cs command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-long-gpu-command">pair_style lj/cut/coul/long/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-long-intel-command">pair_style lj/cut/coul/long/intel command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-long-opt-command">pair_style lj/cut/coul/long/opt command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-long-omp-command">pair_style lj/cut/coul/long/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-msm-command">pair_style lj/cut/coul/msm command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-msm-gpu-command">pair_style lj/cut/coul/msm/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-msm-omp-command">pair_style lj/cut/coul/msm/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-tip4p-cut-command">pair_style lj/cut/tip4p/cut command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-tip4p-cut-omp-command">pair_style lj/cut/tip4p/cut/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-tip4p-long-command">pair_style lj/cut/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-tip4p-long-omp-command">pair_style lj/cut/tip4p/long/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-tip4p-long-opt-command">pair_style lj/cut/tip4p/long/opt command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj96.html">pair_style lj96/cut command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj96.html#pair-style-lj96-cut-gpu-command">pair_style lj96/cut/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj96.html#pair-style-lj96-cut-omp-command">pair_style lj96/cut/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_cubic.html">pair_style lj/cubic command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_cubic.html#pair-style-lj-cubic-gpu-command">pair_style lj/cubic/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_cubic.html#pair-style-lj-cubic-omp-command">pair_style lj/cubic/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html">pair_style lj/expand command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2 current"><a class="current reference internal" href="">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html#pair-style-lj-smooth-linear-omp-command">pair_style lj/smooth/linear/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html">pair_style lj/cut/soft command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-cut-soft-omp-command">pair_style lj/cut/soft/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-cut-coul-cut-soft-command">pair_style lj/cut/coul/cut/soft command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-cut-coul-cut-soft-omp-command">pair_style lj/cut/coul/cut/soft/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-cut-coul-long-soft-command">pair_style lj/cut/coul/long/soft command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-cut-coul-long-soft-omp-command">pair_style lj/cut/coul/long/soft/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-cut-tip4p-long-soft-command">pair_style lj/cut/tip4p/long/soft command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-cut-tip4p-long-soft-omp-command">pair_style lj/cut/tip4p/long/soft/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-charmm-coul-long-soft-command">pair_style lj/charmm/coul/long/soft command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-charmm-coul-long-soft-omp-command">pair_style lj/charmm/coul/long/soft/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-coul-cut-soft-command">pair_style coul/cut/soft command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-coul-cut-soft-omp-command">pair_style coul/cut/soft/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-coul-long-soft-command">pair_style coul/long/soft command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-coul-long-soft-omp-command">pair_style coul/long/soft/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-tip4p-long-soft-command">pair_style tip4p/long/soft command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-tip4p-long-soft-omp-command">pair_style tip4p/long/soft/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lubricate.html">pair_style lubricate command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lubricate.html#pair-style-lubricate-omp-command">pair_style lubricate/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lubricate.html#pair-style-lubricate-poly-command">pair_style lubricate/poly command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lubricate.html#pair-style-lubricate-poly-omp-command">pair_style lubricate/poly/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lubricateU.html">pair_style lubricateU command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lubricateU.html#pair-style-lubricateu-poly-command">pair_style lubricateU/poly command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_mdf.html">pair_style lj/mdf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_mdf.html#pair-style-buck-mdf-command">pair_style buck/mdf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_mdf.html#pair-style-lennard-mdf-command">pair_style lennard/mdf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_meam.html">pair_style meam command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_meam_spline.html">pair_style meam/spline</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_meam_spline.html#pair-style-meam-spline-omp">pair_style meam/spline/omp</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_meam_sw_spline.html">pair_style meam/sw/spline</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_meam_sw_spline.html#pair-style-meam-sw-spline-omp">pair_style meam/sw/spline/omp</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_mgpt.html">pair_style mgpt command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_mie.html">pair_style mie/cut command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_mie.html#pair-style-mie-cut-gpu-command">pair_style mie/cut/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_momb.html">pair_style momb command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_morse.html">pair_style morse command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-gpu-command">pair_style morse/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-omp-command">pair_style morse/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-opt-command">pair_style morse/opt command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-smooth-linear-command">pair_style morse/smooth/linear command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-smooth-linear-omp-command">pair_style morse/smooth/linear/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-soft-command">pair_style morse/soft command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-kk-command">pair_style morse/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_multi_lucy.html">pair_style multi/lucy command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_multi_lucy_rx.html">pair_style multi/lucy/rx command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_nb3b_harmonic.html">pair_style nb3b/harmonic command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_nb3b_harmonic.html#pair-style-nb3b-harmonic-omp-command">pair_style nb3b/harmonic/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_nm.html">pair_style nm/cut command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_nm.html#pair-style-nm-cut-coul-cut-command">pair_style nm/cut/coul/cut command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_nm.html#pair-style-nm-cut-coul-long-command">pair_style nm/cut/coul/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_nm.html#pair-style-nm-cut-omp-command">pair_style nm/cut/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_nm.html#pair-style-nm-cut-coul-cut-omp-command">pair_style nm/cut/coul/cut/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_nm.html#pair-style-nm-cut-coul-long-omp-command">pair_style nm/cut/coul/long/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_none.html">pair_style none command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_oxdna.html">pair_style oxdna/excv command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_oxdna.html#pair-style-oxdna-stk-command">pair_style oxdna/stk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_oxdna.html#pair-style-oxdna-hbond-command">pair_style oxdna/hbond command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_oxdna.html#pair-style-oxdna-xstk-command">pair_style oxdna/xstk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_oxdna.html#pair-style-oxdna-coaxstk-command">pair_style oxdna/coaxstk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html">pair_style oxdna2/excv command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-stk-command">pair_style oxdna2/stk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-hbond-command">pair_style oxdna2/hbond command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-xstk-command">pair_style oxdna2/xstk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-coaxstk-command">pair_style oxdna2/coaxstk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-dh-command">pair_style oxdna2/dh command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_peri.html">pair_style peri/pmb command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-pmb-omp-command">pair_style peri/pmb/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-lps-command">pair_style peri/lps command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-lps-omp-command">pair_style peri/lps/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-ves-command">pair_style peri/ves command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-eps-command">pair_style peri/eps command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_polymorphic.html">pair_style polymorphic command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_python.html">pair_style python command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_quip.html">pair_style quip command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sdk.html">pair_style lj/sdk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sdk.html#pair-style-lj-sdk-gpu-command">pair_style lj/sdk/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sdk.html#pair-style-lj-sdk-kk-command">pair_style lj/sdk/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sdk.html#pair-style-lj-sdk-omp-command">pair_style lj/sdk/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sdk.html#pair-style-lj-sdk-coul-long-command">pair_style lj/sdk/coul/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sdk.html#pair-style-lj-sdk-coul-long-gpu-command">pair_style lj/sdk/coul/long/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sdk.html#pair-style-lj-sdk-coul-long-omp-command">pair_style lj/sdk/coul/long/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_smd_hertz.html">pair_style smd/hertz command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_smd_tlsph.html">pair_style smd/tlsph command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_smd_triangulated_surface.html">pair_style smd/tri_surface command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_smd_ulsph.html">pair_style smd/ulsph command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_smtbq.html">pair_style smtbq command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_snap.html">pair_style snap command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_soft.html">pair_style soft command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_soft.html#pair-style-soft-gpu-command">pair_style soft/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_soft.html#pair-style-soft-omp-command">pair_style soft/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sph_heatconduction.html">pair_style sph/heatconduction command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sph_idealgas.html">pair_style sph/idealgas command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sph_lj.html">pair_style sph/lj command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sph_rhosum.html">pair_style sph/rhosum command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sph_taitwater.html">pair_style sph/taitwater command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sph_taitwater_morris.html">pair_style sph/taitwater/morris command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_srp.html">pair_style srp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sw.html">pair_style sw command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sw.html#pair-style-sw-gpu-command">pair_style sw/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sw.html#pair-style-sw-intel-command">pair_style sw/intel command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sw.html#pair-style-sw-kk-command">pair_style sw/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_sw.html#pair-style-sw-omp-command">pair_style sw/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_table.html">pair_style table command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_table.html#pair-style-table-gpu-command">pair_style table/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_table.html#pair-style-table-kk-command">pair_style table/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_table.html#pair-style-table-omp-command">pair_style table/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_table_rx.html">pair_style table/rx command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html">pair_style tersoff command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html#pair-style-tersoff-table-command">pair_style tersoff/table command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html#pair-style-tersoff-gpu">pair_style tersoff/gpu</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html#pair-style-tersoff-intel">pair_style tersoff/intel</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html#pair-style-tersoff-kk">pair_style tersoff/kk</a></li>
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-<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html#pair-style-tersoff-table-omp-command">pair_style tersoff/table/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_mod.html">pair_style tersoff/mod command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_mod.html#pair-style-tersoff-mod-c-command">pair_style tersoff/mod/c command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_mod.html#pair-style-tersoff-mod-gpu-command">pair_style tersoff/mod/gpu command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_mod.html#pair-style-tersoff-mod-kk-command">pair_style tersoff/mod/kk command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_mod.html#pair-style-tersoff-mod-omp-command">pair_style tersoff/mod/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_mod.html#pair-style-tersoff-mod-c-omp-command">pair_style tersoff/mod/c/omp command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_zbl.html">pair_style tersoff/zbl command</a></li>
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-<li class="toctree-l2"><a class="reference internal" href="pair_yukawa.html">pair_style yukawa command</a></li>
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-  <div class="section" id="pair-style-lj-sf-command">
-<span id="index-0"></span><h1>pair_style lj/sf command</h1>
-</div>
-<div class="section" id="pair-style-lj-sf-omp-command">
-<h1>pair_style lj/sf/omp command</h1>
-<div class="section" id="syntax">
-<h2>Syntax</h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/sf cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>cutoff = global cutoff for Lennard-Jones interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples</h2>
-<pre class="literal-block">
-pair_style lj/sf 2.5
-pair_coeff * * 1.0 1.0
-pair_coeff 1 1 1.0 1.0 3.0
-</pre>
-</div>
-<div class="section" id="description">
-<h2>Description</h2>
-<p>Style <em>lj/sf</em> computes a truncated and force-shifted LJ interaction
-(Shifted Force Lennard-Jones), so that both the potential and the
-force go continuously to zero at the cutoff <a class="reference internal" href="#toxvaerd"><span>(Toxvaerd)</span></a>:</p>
-<img alt="_images/pair_lj_sf.jpg" class="align-center" src="_images/pair_lj_sf.jpg" />
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
-above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last coefficient is optional. If not specified, the global
-LJ cutoff specified in the pair_style command is used.</p>
-<hr class="docutils" />
-<p>Styles with a <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
-functionally the same as the corresponding style without the suffix.
-They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section 5</em></a>
-of the manual.  The accelerated styles take the same arguments and
-should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
-USER-OMP and OPT packages, respectively.  They are only enabled if
-LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section 5</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma
-coefficients and cutoff distance for this pair style can be mixed.
-Rin is a cutoff value and is mixed like the cutoff. The
-default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for
-details.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option is not relevant for
-this pair style, since the pair interaction goes to 0.0 at the cutoff.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-tail option for adding long-range tail corrections to energy and
-pressure, since the energy of the pair interaction is smoothed to 0.0
-at the cutoff.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions</h2>
-<p>This pair style is part of the USER-MISC package.  It is only enabled
-if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands</h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="toxvaerd"><strong>(Toxvaerd)</strong> Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011).</p>
-</div>
-</div>
-
-
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diff -Naur lammps-19May17/doc/html/pair_lj_smooth.html lammps-20Jun17/doc/html/pair_lj_smooth.html
--- lammps-19May17/doc/html/pair_lj_smooth.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_lj_smooth.html	2017-06-20 14:03:17.452439729 -0600
@@ -35,7 +35,7 @@
     <link rel="top" title="LAMMPS documentation" href="index.html"/>
         <link rel="up" title="Pair Styles" href="pairs.html"/>
         <link rel="next" title="pair_style lj/smooth/linear command" href="pair_lj_smooth_linear.html"/>
-        <link rel="prev" title="pair_style lj/sf command" href="pair_lj_sf.html"/> 
+        <link rel="prev" title="pair_style lj/long/coul/long command" href="pair_lj_long.html"/> 
 
   
   <script src="_static/js/modernizr.min.js"></script>
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -543,7 +544,7 @@
         <a href="pair_lj_smooth_linear.html" class="btn btn-neutral float-right" title="pair_style lj/smooth/linear command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
       
       
-        <a href="pair_lj_sf.html" class="btn btn-neutral" title="pair_style lj/sf command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
+        <a href="pair_lj_long.html" class="btn btn-neutral" title="pair_style lj/long/coul/long command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
       
     </div>
   
@@ -667,7 +668,7 @@
         <a href="pair_lj_smooth_linear.html" class="btn btn-neutral float-right" title="pair_style lj/smooth/linear command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
       
       
-        <a href="pair_lj_sf.html" class="btn btn-neutral" title="pair_style lj/sf command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
+        <a href="pair_lj_long.html" class="btn btn-neutral" title="pair_style lj/long/coul/long command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
       
     </div>
   
diff -Naur lammps-19May17/doc/html/pair_lj_smooth_linear.html lammps-20Jun17/doc/html/pair_lj_smooth_linear.html
--- lammps-19May17/doc/html/pair_lj_smooth_linear.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_lj_smooth_linear.html	2017-06-20 14:03:17.469440236 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -558,28 +559,29 @@
 <h1>pair_style lj/smooth/linear/omp command</h1>
 <div class="section" id="syntax">
 <h2>Syntax</h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/smooth/linear Rc
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/smooth/linear cutoff
 </pre></div>
 </div>
 <ul class="simple">
-<li>Rc = cutoff for lj/smooth/linear interactions (distance units)</li>
+<li>cutoff = global cutoff for Lennard-Jones interactions (distance units)</li>
 </ul>
 </div>
 <div class="section" id="examples">
 <h2>Examples</h2>
 <pre class="literal-block">
-pair_style lj/smooth/linear 5.456108274435118
-pair_coeff * * 0.7242785984051078 2.598146797350056
-pair_coeff 1 1 20.0 1.3 9.0
+pair_style lj/smooth/linear 2.5
+pair_coeff * * 1.0 1.0
+pair_coeff 1 1 0.3 3.0 9.0
 </pre>
 </div>
 <div class="section" id="description">
 <h2>Description</h2>
-<p>Style <em>lj/smooth/linear</em> computes a LJ interaction that combines the
-standard 12/6 Lennard-Jones function and subtracts a linear term that
-includes the cutoff distance Rc, as in this formula:</p>
+<p>Style <em>lj/smooth/linear</em> computes a truncated and force-shifted LJ
+interaction (aka Shifted Force Lennard-Jones) that combines the
+standard 12/6 Lennard-Jones function and subtracts a linear term based
+on the cutoff distance, so that both, the potential and the force, go
+continuously to zero at the cutoff Rc <a class="reference internal" href="#toxvaerd"><span>(Toxvaerd)</span></a>:</p>
 <img alt="_images/pair_lj_smooth_linear.jpg" class="align-center" src="_images/pair_lj_smooth_linear.jpg" />
-<p>At the cutoff Rc, the energy and force (its 1st derivative) will be 0.0.</p>
 <p>The following coefficients must be defined for each pair of atoms
 types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
@@ -590,8 +592,8 @@
 <li>sigma (distance units)</li>
 <li>cutoff (distance units)</li>
 </ul>
-<p>The last coefficient is optional.  If not specified, the global value
-for Rc is used.</p>
+<p>The last coefficient is optional. If not specified, the global
+LJ cutoff specified in the pair_style command is used.</p>
 <hr class="docutils" />
 <p>Styles with a <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
@@ -614,9 +616,10 @@
 and cutoff distance can be mixed. The default mix value is geometric.
 See the &#8220;pair_modify&#8221; command for details.</p>
 <p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift option for the energy of the pair interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant for
-this pair style.</p>
+shift option for the energy of the pair interaction, since it goes
+to 0.0 at the cutoff by construction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
 <p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
 pressure, since the energy of the pair interaction is smoothed to 0.0
@@ -637,6 +640,8 @@
 <h2>Related commands</h2>
 <p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_lj_smooth.html"><em>pair lj/smooth</em></a></p>
 <p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="toxvaerd"><strong>(Toxvaerd)</strong> Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011).</p>
 </div>
 </div>
 
diff -Naur lammps-19May17/doc/html/pair_lj_soft.html lammps-20Jun17/doc/html/pair_lj_soft.html
--- lammps-19May17/doc/html/pair_lj_soft.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_lj_soft.html	2017-06-20 14:03:17.418438715 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_lubricate.html lammps-20Jun17/doc/html/pair_lubricate.html
--- lammps-19May17/doc/html/pair_lubricate.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_lubricate.html	2017-06-20 14:03:17.423438865 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_lubricateU.html lammps-20Jun17/doc/html/pair_lubricateU.html
--- lammps-19May17/doc/html/pair_lubricateU.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_lubricateU.html	2017-06-20 14:03:17.430439073 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_mdf.html lammps-20Jun17/doc/html/pair_mdf.html
--- lammps-19May17/doc/html/pair_mdf.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_mdf.html	2017-06-20 14:03:17.471440295 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_meam.html lammps-20Jun17/doc/html/pair_meam.html
--- lammps-19May17/doc/html/pair_meam.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_meam.html	2017-06-20 14:03:17.434439193 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_meam_spline.html lammps-20Jun17/doc/html/pair_meam_spline.html
--- lammps-19May17/doc/html/pair_meam_spline.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_meam_spline.html	2017-06-20 14:03:17.471440295 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_meam_sw_spline.html lammps-20Jun17/doc/html/pair_meam_sw_spline.html
--- lammps-19May17/doc/html/pair_meam_sw_spline.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_meam_sw_spline.html	2017-06-20 14:03:17.471440295 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_mgpt.html lammps-20Jun17/doc/html/pair_mgpt.html
--- lammps-19May17/doc/html/pair_mgpt.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_mgpt.html	2017-06-20 14:03:17.474440385 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -423,6 +422,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -481,6 +481,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -522,7 +523,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_mie.html lammps-20Jun17/doc/html/pair_mie.html
--- lammps-19May17/doc/html/pair_mie.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_mie.html	2017-06-20 14:03:17.419438745 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_modify.html lammps-20Jun17/doc/html/pair_modify.html
--- lammps-19May17/doc/html/pair_modify.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_modify.html	2017-06-20 14:03:17.426438955 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_momb.html lammps-20Jun17/doc/html/pair_momb.html
--- lammps-19May17/doc/html/pair_momb.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_momb.html	2017-06-20 14:03:17.432439133 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_morse.html lammps-20Jun17/doc/html/pair_morse.html
--- lammps-19May17/doc/html/pair_morse.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_morse.html	2017-06-20 14:03:17.468440207 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -589,18 +590,19 @@
 <em>morse/smooth/linear</em> args = cutoff
   cutoff = global cutoff for Morse interactions (distance units)
 <em>morse/soft</em> args = n lf cutoff
-  n = soft-core parameter
+  n       = soft-core parameter
   lf      = transformation range is lf &lt; lambda &lt; 1
   cutoff  = global cutoff for Morse interactions (distance units)
 </pre>
 </div>
 <div class="section" id="examples">
 <h2>Examples</h2>
-<p>pair_style morse 2.5
+<pre class="literal-block">
+pair_style morse 2.5
 pair_style morse/smooth/linear 2.5
 pair_coeff * * 100.0 2.0 1.5
-pair_coeff 1 1 100.0 2.0 1.5 3.0</p>
-<pre class="literal-block">
+pair_coeff 1 1 100.0 2.0 1.5 3.0
+
 pair_style morse/soft 4 0.9 10.0
 pair_coeff * * 100.0 2.0 1.5 1.0
 pair_coeff 1 1 100.0 2.0 1.5 1.0 3.0
diff -Naur lammps-19May17/doc/html/pair_multi_lucy.html lammps-20Jun17/doc/html/pair_multi_lucy.html
--- lammps-19May17/doc/html/pair_multi_lucy.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_multi_lucy.html	2017-06-20 14:03:17.423438865 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_multi_lucy_rx.html lammps-20Jun17/doc/html/pair_multi_lucy_rx.html
--- lammps-19May17/doc/html/pair_multi_lucy_rx.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_multi_lucy_rx.html	2017-06-20 14:03:17.473440355 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_nb3b_harmonic.html lammps-20Jun17/doc/html/pair_nb3b_harmonic.html
--- lammps-19May17/doc/html/pair_nb3b_harmonic.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_nb3b_harmonic.html	2017-06-20 14:03:17.459439938 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_nm.html lammps-20Jun17/doc/html/pair_nm.html
--- lammps-19May17/doc/html/pair_nm.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_nm.html	2017-06-20 14:03:17.454439789 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_none.html lammps-20Jun17/doc/html/pair_none.html
--- lammps-19May17/doc/html/pair_none.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_none.html	2017-06-20 14:03:17.418438715 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
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 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_oxdna.html lammps-20Jun17/doc/html/pair_oxdna.html
--- lammps-19May17/doc/html/pair_oxdna.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_oxdna.html	2017-06-20 14:03:17.423438865 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
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 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_oxdna2.html lammps-20Jun17/doc/html/pair_oxdna2.html
--- lammps-19May17/doc/html/pair_oxdna2.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_oxdna2.html	2017-06-20 14:03:17.429439043 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_peri.html lammps-20Jun17/doc/html/pair_peri.html
--- lammps-19May17/doc/html/pair_peri.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_peri.html	2017-06-20 14:03:17.426438955 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_polymorphic.html lammps-20Jun17/doc/html/pair_polymorphic.html
--- lammps-19May17/doc/html/pair_polymorphic.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_polymorphic.html	2017-06-20 14:03:17.426438955 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_python.html lammps-20Jun17/doc/html/pair_python.html
--- lammps-19May17/doc/html/pair_python.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_python.html	2017-06-20 14:03:17.472440325 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -615,8 +616,9 @@
 placeholders for atom types that will be used with other potentials.</p>
 <hr class="docutils" />
 <p>The python potential file has to start with the following code:</p>
-<p>from __future__ import print_function</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="k">class</span> <span class="nc">LAMMPSPairPotential</span><span class="p">(</span><span class="nb">object</span><span class="p">):</span>
+<div class="highlight-python"><div class="highlight"><pre><span class="kn">from</span> <span class="nn">__future__</span> <span class="kn">import</span> <span class="n">print_function</span>
+<span class="c">#</span>
+<span class="k">class</span> <span class="nc">LAMMPSPairPotential</span><span class="p">(</span><span class="nb">object</span><span class="p">):</span>
     <span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
         <span class="bp">self</span><span class="o">.</span><span class="n">pmap</span><span class="o">=</span><span class="nb">dict</span><span class="p">()</span>
         <span class="bp">self</span><span class="o">.</span><span class="n">units</span><span class="o">=</span><span class="s">&#39;lj&#39;</span>
@@ -708,9 +710,10 @@
 </pre>
 <p>Note that it is strongly recommended to try to <strong>delete</strong> the potential
 table file before generating it. Since the <em>pair_write</em> command will
-always append to a table file, which pair style table will use the
-first match. Thus when changing the potential function in the python
-class, the table pair style will still read the old variant.</p>
+always <strong>append</strong> to a table file, while pair style table will use the
+<strong>first match</strong>. Thus when changing the potential function in the python
+class, the table pair style will still read the old variant unless the
+table file is first deleted.</p>
 <p>After switching the pair style to <em>table</em>, the potential tables need
 to be assigned to the LAMMPS atom types like this:</p>
 <div class="highlight-python"><div class="highlight"><pre>pair_style      table linear 2000
diff -Naur lammps-19May17/doc/html/pair_quip.html lammps-20Jun17/doc/html/pair_quip.html
--- lammps-19May17/doc/html/pair_quip.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_quip.html	2017-06-20 14:03:17.427438984 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -422,6 +421,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_reax.html lammps-20Jun17/doc/html/pair_reax.html
--- lammps-19May17/doc/html/pair_reax.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_reax.html	2017-06-20 14:03:17.427438984 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -423,6 +422,7 @@
 </li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -481,6 +481,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -522,7 +523,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_reaxc.html lammps-20Jun17/doc/html/pair_reaxc.html
--- lammps-19May17/doc/html/pair_reaxc.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_reaxc.html	2017-06-20 14:03:17.423438865 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -414,7 +413,8 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_quip.html">pair_style quip command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="">pair_style reax/c command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
 <li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
 <li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
@@ -481,6 +481,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -522,7 +523,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -557,6 +558,9 @@
 </div>
 <div class="section" id="pair-style-reax-c-kk-command">
 <h1>pair_style reax/c/kk command</h1>
+</div>
+<div class="section" id="pair-style-reax-c-omp-command">
+<h1>pair_style reax/c/omp command</h1>
 <div class="section" id="syntax">
 <h2>Syntax</h2>
 <div class="highlight-python"><div class="highlight"><pre>pair_style reax/c cfile keyword value
diff -Naur lammps-19May17/doc/html/pair_resquared.html lammps-20Jun17/doc/html/pair_resquared.html
--- lammps-19May17/doc/html/pair_resquared.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_resquared.html	2017-06-20 14:03:17.429439043 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#pair-style-resquared-omp-command">pair_style resquared/omp command</a><ul>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_sdk.html lammps-20Jun17/doc/html/pair_sdk.html
--- lammps-19May17/doc/html/pair_sdk.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_sdk.html	2017-06-20 14:03:17.420438775 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_smd_hertz.html lammps-20Jun17/doc/html/pair_smd_hertz.html
--- lammps-19May17/doc/html/pair_smd_hertz.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_smd_hertz.html	2017-06-20 14:03:17.454439789 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_smd_tlsph.html lammps-20Jun17/doc/html/pair_smd_tlsph.html
--- lammps-19May17/doc/html/pair_smd_tlsph.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_smd_tlsph.html	2017-06-20 14:03:17.473440355 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_smd_triangulated_surface.html lammps-20Jun17/doc/html/pair_smd_triangulated_surface.html
--- lammps-19May17/doc/html/pair_smd_triangulated_surface.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_smd_triangulated_surface.html	2017-06-20 14:03:17.469440236 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_smd_ulsph.html lammps-20Jun17/doc/html/pair_smd_ulsph.html
--- lammps-19May17/doc/html/pair_smd_ulsph.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_smd_ulsph.html	2017-06-20 14:03:17.425438925 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
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 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_smtbq.html lammps-20Jun17/doc/html/pair_smtbq.html
--- lammps-19May17/doc/html/pair_smtbq.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_smtbq.html	2017-06-20 14:03:17.469440236 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -478,6 +478,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -519,7 +520,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_snap.html lammps-20Jun17/doc/html/pair_snap.html
--- lammps-19May17/doc/html/pair_snap.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_snap.html	2017-06-20 14:03:17.437439283 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -568,11 +569,11 @@
 </div>
 <div class="section" id="description">
 <h2>Description</h2>
-<p>Style <em>snap</em> computes interactions
+<p>Pair style <em>snap</em> computes interactions
 using the spectral neighbor analysis potential (SNAP)
 <a class="reference internal" href="#thompson20142"><span>(Thompson)</span></a>. Like the GAP framework of Bartok et al.
 <a class="reference internal" href="#bartok20102"><span>(Bartok2010)</span></a>, <a class="reference internal" href="#bartok2013"><span>(Bartok2013)</span></a>
-it uses bispectrum components
+which uses bispectrum components
 to characterize the local neighborhood of each atom
 in a very general way. The mathematical definition of the
 bispectrum calculation used by SNAP is identical
@@ -679,8 +680,13 @@
 <li><em>diagonalstyle</em> = 3</li>
 <li><em>switchflag</em> = 0</li>
 <li><em>bzeroflag</em> = 1</li>
+<li><em>quadraticflag</em> = 1</li>
 </ul>
-<p>Detailed definitions of these keywords are given on the <a class="reference internal" href="compute_sna_atom.html"><em>compute sna/atom</em></a> doc page.</p>
+<p>Detailed definitions for all the keywords are given on the <a class="reference internal" href="compute_sna_atom.html"><em>compute sna/atom</em></a> doc page.
+If <em>quadraticflag</em> is set to 1, then the SNAP energy expression includes the quadratic term,
+0.5*B^t.alpha.B, where alpha is a symmetric <em>K</em> by <em>K</em> matrix.
+The SNAP element file should contain <em>K</em>(<em>K</em>+1)/2 additional coefficients
+for each element, the upper-triangular elements of alpha.</p>
 <hr class="docutils" />
 <p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
 <p>For atom type pairs I,J and I != J, where types I and J correspond to
diff -Naur lammps-19May17/doc/html/pair_soft.html lammps-20Jun17/doc/html/pair_soft.html
--- lammps-19May17/doc/html/pair_soft.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_soft.html	2017-06-20 14:03:17.458439909 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_sph_heatconduction.html lammps-20Jun17/doc/html/pair_sph_heatconduction.html
--- lammps-19May17/doc/html/pair_sph_heatconduction.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_sph_heatconduction.html	2017-06-20 14:03:17.458439909 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_sph_idealgas.html lammps-20Jun17/doc/html/pair_sph_idealgas.html
--- lammps-19May17/doc/html/pair_sph_idealgas.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_sph_idealgas.html	2017-06-20 14:03:17.454439789 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_sph_lj.html lammps-20Jun17/doc/html/pair_sph_lj.html
--- lammps-19May17/doc/html/pair_sph_lj.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_sph_lj.html	2017-06-20 14:03:17.454439789 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_sph_rhosum.html lammps-20Jun17/doc/html/pair_sph_rhosum.html
--- lammps-19May17/doc/html/pair_sph_rhosum.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_sph_rhosum.html	2017-06-20 14:03:17.457439879 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_sph_taitwater.html lammps-20Jun17/doc/html/pair_sph_taitwater.html
--- lammps-19May17/doc/html/pair_sph_taitwater.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_sph_taitwater.html	2017-06-20 14:03:17.456439849 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
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 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_sph_taitwater_morris.html lammps-20Jun17/doc/html/pair_sph_taitwater_morris.html
--- lammps-19May17/doc/html/pair_sph_taitwater_morris.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_sph_taitwater_morris.html	2017-06-20 14:03:17.431439103 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_srp.html lammps-20Jun17/doc/html/pair_srp.html
--- lammps-19May17/doc/html/pair_srp.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_srp.html	2017-06-20 14:03:17.428439013 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -481,6 +481,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -522,7 +523,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_style.html lammps-20Jun17/doc/html/pair_style.html
--- lammps-19May17/doc/html/pair_style.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_style.html	2017-06-20 14:03:17.437439283 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_sw.html lammps-20Jun17/doc/html/pair_sw.html
--- lammps-19May17/doc/html/pair_sw.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_sw.html	2017-06-20 14:03:17.468440207 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_table.html lammps-20Jun17/doc/html/pair_table.html
--- lammps-19May17/doc/html/pair_table.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_table.html	2017-06-20 14:03:17.429439043 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_table_rx.html lammps-20Jun17/doc/html/pair_table_rx.html
--- lammps-19May17/doc/html/pair_table_rx.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_table_rx.html	2017-06-20 14:03:17.423438865 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_tersoff.html lammps-20Jun17/doc/html/pair_tersoff.html
--- lammps-19May17/doc/html/pair_tersoff.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_tersoff.html	2017-06-20 14:03:17.470440265 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_tersoff_mod.html lammps-20Jun17/doc/html/pair_tersoff_mod.html
--- lammps-19May17/doc/html/pair_tersoff_mod.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_tersoff_mod.html	2017-06-20 14:03:17.453439759 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_tersoff_zbl.html lammps-20Jun17/doc/html/pair_tersoff_zbl.html
--- lammps-19May17/doc/html/pair_tersoff_zbl.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_tersoff_zbl.html	2017-06-20 14:03:17.470440265 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_thole.html lammps-20Jun17/doc/html/pair_thole.html
--- lammps-19May17/doc/html/pair_thole.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_thole.html	2017-06-20 14:03:17.419438745 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 </li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_tri_lj.html lammps-20Jun17/doc/html/pair_tri_lj.html
--- lammps-19May17/doc/html/pair_tri_lj.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_tri_lj.html	2017-06-20 14:03:17.454439789 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -480,6 +480,7 @@
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_vashishta.html lammps-20Jun17/doc/html/pair_vashishta.html
--- lammps-19May17/doc/html/pair_vashishta.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_vashishta.html	2017-06-20 14:03:17.470440265 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -473,6 +473,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -554,6 +555,9 @@
   <div class="section" id="pair-style-vashishta-command">
 <span id="index-0"></span><h1>pair_style vashishta command</h1>
 </div>
+<div class="section" id="pair-style-vashishta-gpu-command">
+<h1>pair_style vashishta/gpu command</h1>
+</div>
 <div class="section" id="pair-style-vashishta-omp-command">
 <h1>pair_style vashishta/omp command</h1>
 </div>
diff -Naur lammps-19May17/doc/html/pair_write.html lammps-20Jun17/doc/html/pair_write.html
--- lammps-19May17/doc/html/pair_write.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_write.html	2017-06-20 14:03:17.424438895 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_yukawa.html lammps-20Jun17/doc/html/pair_yukawa.html
--- lammps-19May17/doc/html/pair_yukawa.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_yukawa.html	2017-06-20 14:03:17.452439729 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -473,6 +473,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_yukawa_colloid.html lammps-20Jun17/doc/html/pair_yukawa_colloid.html
--- lammps-19May17/doc/html/pair_yukawa_colloid.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_yukawa_colloid.html	2017-06-20 14:03:17.424438895 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -473,6 +473,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_zbl.html lammps-20Jun17/doc/html/pair_zbl.html
--- lammps-19May17/doc/html/pair_zbl.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_zbl.html	2017-06-20 14:03:17.430439073 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -473,6 +473,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
diff -Naur lammps-19May17/doc/html/pair_zero.html lammps-20Jun17/doc/html/pair_zero.html
--- lammps-19May17/doc/html/pair_zero.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pair_zero.html	2017-06-20 14:03:17.436439253 -0600
@@ -330,11 +330,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -415,6 +414,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -473,6 +473,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -521,7 +522,7 @@
       <div class="wy-nav-content">
         <div class="rst-content">
           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
     <li><a href="Manual.html">Docs</a> &raquo;</li>
       
@@ -559,9 +560,9 @@
 pair_style zero cutoff <em>nocoeff</em>
 </pre>
 <ul class="simple">
-<li>zero = style name of this pair style
-cutoff = global cutoff (distance units)
-nocoeff = ignore all pair_coeff parameters (optional)</li>
+<li>zero = style name of this pair style</li>
+<li>cutoff = global cutoff (distance units)</li>
+<li>nocoeff = ignore all pair_coeff parameters (optional)</li>
 </ul>
 </div>
 <div class="section" id="examples">
diff -Naur lammps-19May17/doc/html/pairs.html lammps-20Jun17/doc/html/pairs.html
--- lammps-19May17/doc/html/pairs.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/pairs.html	2017-06-20 14:03:17.425438925 -0600
@@ -329,11 +329,10 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -414,6 +413,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -472,6 +472,7 @@
 <li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
@@ -513,7 +514,7 @@
       <div class="wy-nav-content">
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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@@ -778,11 +779,10 @@
 <li class="toctree-l1"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
+<li class="toctree-l1"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-intel-command">pair_style lj/long/coul/long/intel command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
-<li class="toctree-l1"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
-<li class="toctree-l1"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
@@ -863,6 +863,7 @@
 <li class="toctree-l1"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_reaxc.html">pair_style reax/c command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
+<li class="toctree-l1"><a class="reference internal" href="pair_reaxc.html#pair-style-reax-c-omp-command">pair_style reax/c/omp command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
@@ -921,6 +922,7 @@
 <li class="toctree-l1"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
+<li class="toctree-l1"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-gpu-command">pair_style vashishta/gpu command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-kk-command">pair_style vashishta/kk command</a></li>
 <li class="toctree-l1"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
diff -Naur lammps-19May17/doc/html/partition.html lammps-20Jun17/doc/html/partition.html
--- lammps-19May17/doc/html/partition.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/partition.html	2017-06-20 14:03:17.436439253 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/prd.html lammps-20Jun17/doc/html/prd.html
--- lammps-19May17/doc/html/prd.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/prd.html	2017-06-20 14:03:17.435439223 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/print.html lammps-20Jun17/doc/html/print.html
--- lammps-19May17/doc/html/print.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/print.html	2017-06-20 14:03:17.426438955 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/processors.html lammps-20Jun17/doc/html/processors.html
--- lammps-19May17/doc/html/processors.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/processors.html	2017-06-20 14:03:17.470440265 -0600
@@ -243,7 +243,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/python.html lammps-20Jun17/doc/html/python.html
--- lammps-19May17/doc/html/python.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/python.html	2017-06-20 14:03:17.459439938 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/quit.html lammps-20Jun17/doc/html/quit.html
--- lammps-19May17/doc/html/quit.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/quit.html	2017-06-20 14:03:17.457439879 -0600
@@ -242,7 +242,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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diff -Naur lammps-19May17/doc/html/read_data.html lammps-20Jun17/doc/html/read_data.html
--- lammps-19May17/doc/html/read_data.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/read_data.html	2017-06-20 14:03:17.453439759 -0600
@@ -243,7 +243,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/read_dump.html lammps-20Jun17/doc/html/read_dump.html
--- lammps-19May17/doc/html/read_dump.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/read_dump.html	2017-06-20 14:03:17.472440325 -0600
@@ -243,7 +243,7 @@
       <div class="wy-nav-content">
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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diff -Naur lammps-19May17/doc/html/read_restart.html lammps-20Jun17/doc/html/read_restart.html
--- lammps-19May17/doc/html/read_restart.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/read_restart.html	2017-06-20 14:03:17.472440325 -0600
@@ -242,7 +242,7 @@
       <div class="wy-nav-content">
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           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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diff -Naur lammps-19May17/doc/html/region.html lammps-20Jun17/doc/html/region.html
--- lammps-19May17/doc/html/region.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/region.html	2017-06-20 14:03:17.452439729 -0600
@@ -243,7 +243,7 @@
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           <div role="navigation" aria-label="breadcrumbs navigation">
-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
   <ul class="wy-breadcrumbs">
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diff -Naur lammps-19May17/doc/html/replicate.html lammps-20Jun17/doc/html/replicate.html
--- lammps-19May17/doc/html/replicate.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/replicate.html	2017-06-20 14:03:17.420438775 -0600
@@ -241,7 +241,7 @@
       <div class="wy-nav-content">
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/rerun.html lammps-20Jun17/doc/html/rerun.html
--- lammps-19May17/doc/html/rerun.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/rerun.html	2017-06-20 14:03:17.455439819 -0600
@@ -243,7 +243,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/reset_timestep.html lammps-20Jun17/doc/html/reset_timestep.html
--- lammps-19May17/doc/html/reset_timestep.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/reset_timestep.html	2017-06-20 14:03:17.457439879 -0600
@@ -242,7 +242,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/restart.html lammps-20Jun17/doc/html/restart.html
--- lammps-19May17/doc/html/restart.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/restart.html	2017-06-20 14:03:17.454439789 -0600
@@ -243,7 +243,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/run.html lammps-20Jun17/doc/html/run.html
--- lammps-19May17/doc/html/run.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/run.html	2017-06-20 14:03:17.455439819 -0600
@@ -243,7 +243,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/run_style.html lammps-20Jun17/doc/html/run_style.html
--- lammps-19May17/doc/html/run_style.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/run_style.html	2017-06-20 14:03:17.434439193 -0600
@@ -243,7 +243,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/search.html lammps-20Jun17/doc/html/search.html
--- lammps-19May17/doc/html/search.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/search.html	2017-06-20 14:03:17.474440385 -0600
@@ -119,7 +119,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/set.html lammps-20Jun17/doc/html/set.html
--- lammps-19May17/doc/html/set.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/set.html	2017-06-20 14:03:17.425438925 -0600
@@ -242,7 +242,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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@@ -343,6 +343,7 @@
   value can be an atom-style variable (see below)
 <em>image</em> nx ny nz
   nx,ny,nz = which periodic image of the simulation box the atom is in
+  any of nx,ny,nz can be an atom-style variable (see below)
 <em>bond</em> value = bond type for all bonds between selected atoms
 <em>angle</em> value = angle type for all angles between selected atoms
 <em>dihedral</em> value = dihedral type for all dihedrals between selected atoms
@@ -589,9 +590,8 @@
 LAMMPS updates these flags as atoms cross periodic boundaries during
 the simulation.  The flags can be output with atom snapshots via the
 <a class="reference internal" href="dump.html"><em>dump</em></a> command.  If a value of NULL is specified for any of
-nx,ny,nz, then the current image value for that dimension is
-unchanged.  For non-periodic dimensions only a value of 0 can be
-specified.  This keyword does not allow use of atom-style variables.
+nx,ny,nz, then the current image value for that dimension is unchanged.
+For non-periodic dimensions only a value of 0 can be specified.
 This command can be useful after a system has been equilibrated and
 atoms have diffused one or more box lengths in various directions.
 This command can then reset the image values for atoms so that they
diff -Naur lammps-19May17/doc/html/shell.html lammps-20Jun17/doc/html/shell.html
--- lammps-19May17/doc/html/shell.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/shell.html	2017-06-20 14:03:17.425438925 -0600
@@ -241,7 +241,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/special_bonds.html lammps-20Jun17/doc/html/special_bonds.html
--- lammps-19May17/doc/html/special_bonds.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/special_bonds.html	2017-06-20 14:03:17.431439103 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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@@ -337,7 +337,13 @@
 potentials, though such bonds may exist elsewhere in your system,
 e.g. when using the <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> command.
 Thus LAMMPS ignores special_bonds settings when manybody potentials
-are calculated.</p>
+are calculated.  Please note, that the existence of explicit bonds
+for atoms that are described by a manybody potential will alter the
+neigborlist and thus can render the computation of those interactions
+invalid, since those pairs are not only used to determine direct
+pairwise interactions but also neighbors of neighbors and more.
+The recommended course of action is to remove such bonds, or - if
+that is not possible - use a special bonds setting of 1.0 1.0 1.0.</p>
 </div>
 <div class="admonition note">
 <p class="first admonition-title">Note</p>
diff -Naur lammps-19May17/doc/html/suffix.html lammps-20Jun17/doc/html/suffix.html
--- lammps-19May17/doc/html/suffix.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/suffix.html	2017-06-20 14:03:17.453439759 -0600
@@ -242,7 +242,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/tad.html lammps-20Jun17/doc/html/tad.html
--- lammps-19May17/doc/html/tad.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/temper.html lammps-20Jun17/doc/html/temper.html
--- lammps-19May17/doc/html/temper.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/temper.html	2017-06-20 14:03:17.428439013 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/temper_grem.html lammps-20Jun17/doc/html/temper_grem.html
--- lammps-19May17/doc/html/temper_grem.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/temper_grem.html	2017-06-20 14:03:17.418438715 -0600
@@ -242,7 +242,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/thermo.html lammps-20Jun17/doc/html/thermo.html
--- lammps-19May17/doc/html/thermo.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/thermo.html	2017-06-20 14:03:17.472440325 -0600
@@ -243,7 +243,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/thermo_modify.html lammps-20Jun17/doc/html/thermo_modify.html
--- lammps-19May17/doc/html/thermo_modify.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/thermo_modify.html	2017-06-20 14:03:17.429439043 -0600
@@ -243,7 +243,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/thermo_style.html lammps-20Jun17/doc/html/thermo_style.html
--- lammps-19May17/doc/html/thermo_style.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/thermo_style.html	2017-06-20 14:03:17.428439013 -0600
@@ -243,7 +243,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/timer.html lammps-20Jun17/doc/html/timer.html
--- lammps-19May17/doc/html/timer.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/timestep.html lammps-20Jun17/doc/html/timestep.html
--- lammps-19May17/doc/html/timestep.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/tutorial_drude.html lammps-20Jun17/doc/html/tutorial_drude.html
--- lammps-19May17/doc/html/tutorial_drude.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/tutorial_drude.html	2017-06-20 14:03:17.419438745 -0600
@@ -129,7 +129,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/tutorial_github.html lammps-20Jun17/doc/html/tutorial_github.html
--- lammps-19May17/doc/html/tutorial_github.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/tutorial_pylammps.html lammps-20Jun17/doc/html/tutorial_pylammps.html
--- lammps-19May17/doc/html/tutorial_pylammps.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/tutorial_pylammps.html	2017-06-20 14:03:17.431439103 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/tutorials.html lammps-20Jun17/doc/html/tutorials.html
--- lammps-19May17/doc/html/tutorials.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/uncompute.html lammps-20Jun17/doc/html/uncompute.html
--- lammps-19May17/doc/html/uncompute.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/uncompute.html	2017-06-20 14:03:17.429439043 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/undump.html lammps-20Jun17/doc/html/undump.html
--- lammps-19May17/doc/html/undump.html	2017-05-19 07:55:45.000000000 -0600
+++ lammps-20Jun17/doc/html/undump.html	2017-06-20 14:03:17.454439789 -0600
@@ -242,7 +242,7 @@
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/unfix.html lammps-20Jun17/doc/html/unfix.html
--- lammps-19May17/doc/html/unfix.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/units.html lammps-20Jun17/doc/html/units.html
--- lammps-19May17/doc/html/units.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/variable.html lammps-20Jun17/doc/html/variable.html
--- lammps-19May17/doc/html/variable.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/velocity.html lammps-20Jun17/doc/html/velocity.html
--- lammps-19May17/doc/html/velocity.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/write_coeff.html lammps-20Jun17/doc/html/write_coeff.html
--- lammps-19May17/doc/html/write_coeff.html	2017-05-19 07:55:45.000000000 -0600
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+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/write_data.html lammps-20Jun17/doc/html/write_data.html
--- lammps-19May17/doc/html/write_data.html	2017-05-19 07:55:45.000000000 -0600
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-  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 19 May 2017</div>
+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/write_dump.html lammps-20Jun17/doc/html/write_dump.html
--- lammps-19May17/doc/html/write_dump.html	2017-05-19 07:55:45.000000000 -0600
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+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/html/write_restart.html lammps-20Jun17/doc/html/write_restart.html
--- lammps-19May17/doc/html/write_restart.html	2017-05-19 07:55:45.000000000 -0600
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+  <div style="text-align: center; margin-bottom: -1.5em; display: block"><b>LAMMPS</b> 20 Jun 2017</div>
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diff -Naur lammps-19May17/doc/src/Eqs/cnp_cutoff.jpg lammps-20Jun17/doc/src/Eqs/cnp_cutoff.jpg
--- lammps-19May17/doc/src/Eqs/cnp_cutoff.jpg	1969-12-31 17:00:00.000000000 -0700
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diff -Naur lammps-19May17/doc/src/Eqs/cnp_cutoff.tex lammps-20Jun17/doc/src/Eqs/cnp_cutoff.tex
--- lammps-19May17/doc/src/Eqs/cnp_cutoff.tex	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/doc/src/Eqs/cnp_cutoff.tex	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,14 @@
+\documentclass[12pt,article]{article}
+
+\usepackage{indentfirst}
+\usepackage{amsmath}
+
+\begin{document}
+
+\begin{eqnarray*}
+  r_{c}^{fcc} & = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) \mathrm{a} \simeq 0.8536 \:\mathrm{a} \\
+  r_{c}^{bcc} & = & \frac{1}{2}(\sqrt{2} + 1) \mathrm{a} \simeq 1.207 \:\mathrm{a} \\
+  r_{c}^{hcp} & = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) \mathrm{a}
+\end{eqnarray*}
+
+\end{document}
diff -Naur lammps-19May17/doc/src/Eqs/cnp_cutoff2.jpg lammps-20Jun17/doc/src/Eqs/cnp_cutoff2.jpg
--- lammps-19May17/doc/src/Eqs/cnp_cutoff2.jpg	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/doc/src/Eqs/cnp_cutoff2.jpg	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,2 @@
+����JFIF


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��,�p��ֽ6��C�������Pt]�p�9�|��8�6�5��+V��~���5�{����Z@߂��m�GR�7�)S�㭘�oeXoF]/h��'dž�:�\��r�4ή����c�:�@�|Yg��]BV���}��.�o[�d/?��ە�g�-�)L��1�nM�{�g�x/��=���[35'㿉Xy�U��'��)�$:����z��;�{\{\H�#䅦cg�[�ӿ8��ֻ�2�Ւie���Ƴ��4���`p�Y���}�\�>>܆eů�ָ	�Xt>	������j}�z�c��W�EJ�{2R�ѫi���&exãxZ�~A򧨈�a��C#i$�ƀ6~O��/-�u+�hٵ]�͏�ت��!���Y��W�`a��ٌL2�i�-�}�Y���D�3�a����-�[����,���
\ No newline at end of file
diff -Naur lammps-19May17/doc/src/Eqs/cnp_cutoff2.tex lammps-20Jun17/doc/src/Eqs/cnp_cutoff2.tex
--- lammps-19May17/doc/src/Eqs/cnp_cutoff2.tex	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/doc/src/Eqs/cnp_cutoff2.tex	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,12 @@
+\documentclass[12pt,article]{article}
+
+\usepackage{indentfirst}
+\usepackage{amsmath}
+
+\begin{document}
+
+$$
+  Rc + Rs > 2*{\rm cutoff}
+$$
+
+\end{document}
diff -Naur lammps-19May17/doc/src/Eqs/cnp_eq.jpg lammps-20Jun17/doc/src/Eqs/cnp_eq.jpg
--- lammps-19May17/doc/src/Eqs/cnp_eq.jpg	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/doc/src/Eqs/cnp_eq.jpg	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,45 @@
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\ No newline at end of file
diff -Naur lammps-19May17/doc/src/Eqs/cnp_eq.tex lammps-20Jun17/doc/src/Eqs/cnp_eq.tex
--- lammps-19May17/doc/src/Eqs/cnp_eq.tex	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/doc/src/Eqs/cnp_eq.tex	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+   Q_{i} = \frac{1}{n_i}\sum_{j = 1}^{n_i} | \sum_{k = 1}^{n_{ij}}  \vec{R}_{ik} + \vec{R}_{jk} |^2
+$$
+
+\end{document}
diff -Naur lammps-19May17/doc/src/Eqs/pair_lj_sf.jpg lammps-20Jun17/doc/src/Eqs/pair_lj_sf.jpg
--- lammps-19May17/doc/src/Eqs/pair_lj_sf.jpg	2016-05-09 15:24:22.000000000 -0600
+++ lammps-20Jun17/doc/src/Eqs/pair_lj_sf.jpg	1969-12-31 17:00:00.000000000 -0700
@@ -1,33 +0,0 @@
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diff -Naur lammps-19May17/doc/src/Eqs/pair_lj_sf.tex lammps-20Jun17/doc/src/Eqs/pair_lj_sf.tex
--- lammps-19May17/doc/src/Eqs/pair_lj_sf.tex	2016-05-09 15:24:22.000000000 -0600
+++ lammps-20Jun17/doc/src/Eqs/pair_lj_sf.tex	1969-12-31 17:00:00.000000000 -0700
@@ -1,11 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-\begin{eqnarray*}
- F & = & F_{\mathrm{LJ}}(r) - F_{\mathrm{LJ}}(r_{\mathrm{c}}) \qquad r < r_{\mathrm{c}} \\
- E & = & E_{\mathrm{LJ}}(r) - E_{\mathrm{LJ}}(r_{\mathrm{c}}) + (r - r_{\mathrm{c}}) F_{\mathrm{LJ}}(r_{\mathrm{c}}) \qquad r < r_{\mathrm{c}} \\
- \mathrm{with} \qquad E_{\mathrm{LJ}}(r) & = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - \left(\frac{\sigma}{r}\right)^6 \right] \qquad \mathrm{and} \qquad F_{\mathrm{LJ}}(r) = - E^\prime_{\mathrm{LJ}}(r)
-\end{eqnarray*}                           
-
-\end{document}
diff -Naur lammps-19May17/doc/src/JPG/user_intel.png lammps-20Jun17/doc/src/JPG/user_intel.png
--- lammps-19May17/doc/src/JPG/user_intel.png	2016-07-01 17:21:59.000000000 -0600
+++ lammps-20Jun17/doc/src/JPG/user_intel.png	2017-06-16 16:48:30.885803000 -0600
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+5�&�	Z����T�\�~���ٔ��"��c5���'��E2Û�z����=�u�ݮu�$�;))�[���ā��5F	宆2졹�|�mz�ޣ���[gֿ▩RW:[JI5l+��v�[�x��t��$c����H%�&A7i�-i��jr��zy�qI",yQy����2������_>.���f=1����U���d�����Ԙ2u�_b�Ou_�G猌�W����Ƽ��K�
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+^��i��z֒1�,�Sr2���7:VR���8^tl�ɮWJ�py��7��FRV���.kٻo��smo�%1���OOrUK&�t{�mM��ٙ��|����ބ�\В�Y+�����	��<�0�e������f�Z$3��/�'��g��|�t�l/g������+=���ig�,<"-�0��U��z��~�n�۫'���#ӥ׊�{/�:U�K�[?R�T*)	J'��5��}�d�\Q��l�ʣw�/В2R���_l<����멒�꽴=s��/X/5��o�	.h�j�����FR�QW�e�<!�)WZ<�~-���~���|�vb�y��[ot�f����Z�y]�����	ݐ.6�T�J9�Z�(�j����!��վ�E2_j��@��t���2�G^H)�<5&ң���+�kI�ccqh��u�[���*�V��f�o�q�f��ľ�	'��%���/L�'�YZ�
��9V.�De�R�DL��H�{��a�;t���Z϶ߥ�j�#鼅�P�,{7����B�m�80]'?��G��S%����C�阷�W�2�g�詹x�akI��-�Q+6�䲖�۞�Z�<ƸdUK��ݹ	'��%�<�Qe(�� ����_��J�7�I¯E2����wu�~�,�Y�S�ٶ/��T�#����Y��#�KM�k'�ګ�\�*K
��{(�q�
n����\5�xCc-�JK�rψ�\Բ�=��&A��K޴��گpAK^�чOq�\�t�z�]…Rw�9�_�d�7��FUG�}�ti[P�Y�褴Y,xd�0R=�]FV\bh�����*Ӟ���k_�*���lt�]�6��Tn�*n�fu�5�kY�M��x��s�|۵��mo�%�����z�.hQ*�MW�]e��7i�<.�<U��t�x�_�d61�����[|}�>ed�����rw��^$����Uu�
+{���r�c�kcJ.<�i���?'��]%5�H��Qg�rK�V�a��ۜ��i�jX���8�U-傴�W)#��@�LjTeW��4��XIM�e����2گ�jշ�9��2=��_�R�U�j���긼(o����O�.U���"�M����QFKL���įE21{���E��-1y������3I|����Z$�/�\$�AKL��gj�L��<s��-1AKL��E21{���E��-1y�ɼ�����/��q�Ƀ���{�b��tf�9�=@�`����tN2{��@����_�#@F�4��IEND�B`�
\ No newline at end of file
diff -Naur lammps-19May17/doc/src/Manual.txt lammps-20Jun17/doc/src/Manual.txt
--- lammps-19May17/doc/src/Manual.txt	2017-05-19 07:34:32.000000000 -0600
+++ lammps-20Jun17/doc/src/Manual.txt	2017-06-20 11:46:07.788875000 -0600
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="19 May 2017 version">
+<META NAME="docnumber" CONTENT="20 Jun 2017 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-19 May 2017 version :c,h4
+20 Jun 2017 version :c,h4
 
 Version info: :h4
 
diff -Naur lammps-19May17/doc/src/Section_commands.txt lammps-20Jun17/doc/src/Section_commands.txt
--- lammps-19May17/doc/src/Section_commands.txt	2017-05-18 13:12:59.000000000 -0600
+++ lammps-20Jun17/doc/src/Section_commands.txt	2017-06-16 16:58:47.134467000 -0600
@@ -717,7 +717,7 @@
 "phonon"_fix_phonon.html,
 "pimd"_fix_pimd.html,
 "qbmsst"_fix_qbmsst.html,
-"qeq/reax"_fix_qeq_reax.html,
+"qeq/reax (ko)"_fix_qeq_reax.html,
 "qmmm"_fix_qmmm.html,
 "qtb"_fix_qtb.html,
 "reax/c/bonds"_fix_reax_bonds.html,
@@ -831,6 +831,7 @@
 
 "ackland/atom"_compute_ackland_atom.html,
 "basal/atom"_compute_basal_atom.html,
+"cnp/atom"_compute_cnp_atom.html,
 "dpd"_compute_dpd.html,
 "dpd/atom"_compute_dpd_atom.html,
 "fep"_compute_fep.html,
@@ -963,7 +964,7 @@
 "lj/expand (gko)"_pair_lj_expand.html,
 "lj/gromacs (gko)"_pair_gromacs.html,
 "lj/gromacs/coul/gromacs (ko)"_pair_gromacs.html,
-"lj/long/coul/long (o)"_pair_lj_long.html,
+"lj/long/coul/long (io)"_pair_lj_long.html,
 "lj/long/dipole/long"_pair_dipole.html,
 "lj/long/tip4p/long"_pair_lj_long.html,
 "lj/smooth (o)"_pair_lj_smooth.html,
@@ -1038,7 +1039,6 @@
 "lj/sdk (gko)"_pair_sdk.html,
 "lj/sdk/coul/long (go)"_pair_sdk.html,
 "lj/sdk/coul/msm (o)"_pair_sdk.html,
-"lj/sf (o)"_pair_lj_sf.html,
 "meam/spline (o)"_pair_meam_spline.html,
 "meam/sw/spline"_pair_meam_sw_spline.html,
 "mgpt"_pair_mgpt.html,
@@ -1057,7 +1057,7 @@
 "oxdna2/excv"_pair_oxdna2.html,
 "oxdna2/stk"_pair_oxdna2.html,
 "quip"_pair_quip.html,
-"reax/c (k)"_pair_reaxc.html,
+"reax/c (ko)"_pair_reaxc.html,
 "smd/hertz"_pair_smd_hertz.html,
 "smd/tlsph"_pair_smd_tlsph.html,
 "smd/triangulated/surface"_pair_smd_triangulated_surface.html,
@@ -1225,7 +1225,7 @@
 "msm/cg (o)"_kspace_style.html,
 "pppm (go)"_kspace_style.html,
 "pppm/cg (o)"_kspace_style.html,
-"pppm/disp"_kspace_style.html,
+"pppm/disp (i)"_kspace_style.html,
 "pppm/disp/tip4p"_kspace_style.html,
 "pppm/stagger"_kspace_style.html,
 "pppm/tip4p (o)"_kspace_style.html :tb(c=4,ea=c)
diff -Naur lammps-19May17/doc/src/Section_errors.txt lammps-20Jun17/doc/src/Section_errors.txt
--- lammps-19May17/doc/src/Section_errors.txt	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/doc/src/Section_errors.txt	2017-06-15 09:50:15.051966000 -0600
@@ -8890,6 +8890,14 @@
 
 See the newton command.  This is a restriction to use this potential. :dd
 
+{Pair style vashishta/gpu requires atom IDs} :dt
+
+This is a requirement to use this potential. :dd
+
+{Pair style vashishta/gpu requires newton pair off} :dt
+
+See the newton command.  This is a restriction to use this potential. :dd
+
 {Pair style tersoff/gpu requires atom IDs} :dt
 
 This is a requirement to use the tersoff/gpu potential. :dd
diff -Naur lammps-19May17/doc/src/Section_packages.txt lammps-20Jun17/doc/src/Section_packages.txt
--- lammps-19May17/doc/src/Section_packages.txt	2017-05-11 09:27:36.000000000 -0600
+++ lammps-20Jun17/doc/src/Section_packages.txt	2017-06-15 11:13:46.229555000 -0600
@@ -1502,7 +1502,7 @@
 This includes Langevin-type rigid-body integrators with improved
 stability.
 
-[Author:] Oliver Henrich (University of Edinburgh).
+[Author:] Oliver Henrich (University of Strathclyde, Glasgow).
 
 [Install or un-install:]
   
@@ -2027,8 +2027,8 @@
 g(xi,yi,zi) = 0 and their derivative (i.e. the normal of the manifold)
 n = grad(g).
 
-[Author:] Stefan Paquay (Eindhoven University of Technology (TU/e), The
-Netherlands)
+[Author:] Stefan Paquay (until 2017: Eindhoven University of Technology (TU/e), The
+Netherlands; since 2017: Brandeis University, Waltham, MA, USA)
 
 [Install or un-install:]
   
diff -Naur lammps-19May17/doc/src/accelerate_intel.txt lammps-20Jun17/doc/src/accelerate_intel.txt
--- lammps-19May17/doc/src/accelerate_intel.txt	2017-05-04 17:11:07.000000000 -0600
+++ lammps-20Jun17/doc/src/accelerate_intel.txt	2017-06-16 16:48:35.900034000 -0600
@@ -30,8 +30,8 @@
 Fixes: nve, npt, nvt, nvt/sllod :l
 Improper Styles: cvff, harmonic :l
 Pair Styles: buck/coul/cut, buck/coul/long, buck, eam, gayberne,
-charmm/coul/long, lj/cut, lj/cut/coul/long, sw, tersoff :l
-K-Space Styles: pppm :l
+charmm/coul/long, lj/cut, lj/cut/coul/long, lj/long/coul/long, sw, tersoff :l
+K-Space Styles: pppm, pppm/disp :l
 :ule
 
 [Speed-ups to expect:]
@@ -42,62 +42,88 @@
 LAMMPS {without using other acceleration packages} as these are
 under active development (and subject to performance changes). The
 measurements were performed using the input files available in
-the src/USER-INTEL/TEST directory. These are scalable in size; the
-results given are with 512K particles (524K for Liquid Crystal).
-Most of the simulations are standard LAMMPS benchmarks (indicated
-by the filename extension in parenthesis) with modifications to the
-run length and to add a warmup run (for use with offload
-benchmarks).
+the src/USER-INTEL/TEST directory with the provided run script. 
+These are scalable in size; the results given are with 512K 
+particles (524K for Liquid Crystal). Most of the simulations are 
+standard LAMMPS benchmarks (indicated by the filename extension in
+parenthesis) with modifications to the run length and to add a 
+warmup run (for use with offload benchmarks).
 
 :c,image(JPG/user_intel.png)
 
 Results are speedups obtained on Intel Xeon E5-2697v4 processors
 (code-named Broadwell) and Intel Xeon Phi 7250 processors
-(code-named Knights Landing) with "18 Jun 2016" LAMMPS built with
-Intel Parallel Studio 2016 update 3. Results are with 1 MPI task
+(code-named Knights Landing) with "June 2017" LAMMPS built with
+Intel Parallel Studio 2017 update 2. Results are with 1 MPI task
 per physical core. See {src/USER-INTEL/TEST/README} for the raw
 simulation rates and instructions to reproduce.
 
 :line
 
+[Accuracy and order of operations:]
+
+In most molecular dynamics software, parallelization parameters
+(# of MPI, OpenMP, and vectorization) can change the results due
+to changing the order of operations with finite-precision 
+calculations. The USER-INTEL package is deterministic. This means
+that the results should be reproducible from run to run with the
+{same} parallel configurations and when using determinstic 
+libraries or library settings (MPI, OpenMP, FFT). However, there
+are differences in the USER-INTEL package that can change the
+order of operations compared to LAMMPS without acceleration:
+
+Neighbor lists can be created in a different order :ulb,l
+Bins used for sorting atoms can be oriented differently :l
+The default stencil order for PPPM is 7. By default, LAMMPS will 
+calculate other PPPM parameters to fit the desired acuracy with 
+this order :l
+The {newton} setting applies to all atoms, not just atoms shared
+between MPI tasks :l
+Vectorization can change the order for adding pairwise forces :l
+:ule
+
+The precision mode (described below) used with the USER-INTEL 
+package can change the {accuracy} of the calculations. For the 
+default {mixed} precision option, calculations between pairs or 
+triplets of atoms are performed in single precision, intended to 
+be within the inherent error of MD simulations. All accumulation
+is performed in double precision to prevent the error from growing 
+with the number of atoms in the simulation. {Single} precision
+mode should not be used without appropriate validation.
+
+:line
+
 [Quick Start for Experienced Users:]
 
 LAMMPS should be built with the USER-INTEL package installed.
 Simulations should be run with 1 MPI task per physical {core},
 not {hardware thread}.
 
-For Intel Xeon CPUs:
-
 Edit src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi as necessary. :ulb,l
-If using {kspace_style pppm} in the input script, add "neigh_modify binsize cutoff" and "kspace_modify diff ad" to the input script for better
-performance.  Cutoff should be roughly the neighbor list cutoff.  By
-default the binsize is half the neighbor list cutoff.  :l
-"-pk intel 0 omp 2 -sf intel" added to LAMMPS command-line :l
+Set the environment variable KMP_BLOCKTIME=0 :l
+"-pk intel 0 omp $t -sf intel" added to LAMMPS command-line :l
+$t should be 2 for Intel Xeon CPUs and 2 or 4 for Intel Xeon Phi :l
+For some of the simple 2-body potentials without long-range
+electrostatics, performance and scalability can be better with
+the "newton off" setting added to the input script :l
+If using {kspace_style pppm} in the input script, add 
+"kspace_modify diff ad" for better performance :l
 :ule
 
-For Intel Xeon Phi CPUs for simulations without {kspace_style
-pppm} in the input script :
+For Intel Xeon Phi CPUs:
 
-Edit src/MAKE/OPTIONS/Makefile.knl as necessary. :ulb,l
-Runs should be performed using MCDRAM. :l
-"-pk intel 0 omp 2 -sf intel" {or} "-pk intel 0 omp 4 -sf intel"
-should be added to the LAMMPS command-line. Choice for best
-performance will depend on the simulation. :l
+Runs should be performed using MCDRAM. :ulb,l
 :ule
 
-For Intel Xeon Phi CPUs for simulations with {kspace_style
-pppm} in the input script:
+For simulations using {kspace_style pppm} on Intel CPUs 
+supporting AVX-512:
 
-Edit src/MAKE/OPTIONS/Makefile.knl as necessary. :ulb,l
-Runs should be performed using MCDRAM. :l
-Add "neigh_modify binsize 3" to the input script for better
-performance. :l
-Add "kspace_modify diff ad" to the input script for better
-performance. :l
-export KMP_AFFINITY=none :l
-"-pk intel 0 omp 3 lrt yes -sf intel" or "-pk intel 0 omp 1 lrt yes
--sf intel" added to LAMMPS command-line. Choice for best performance
-will depend on the simulation. :l
+Add "kspace_modify diff ad" to the input script :ulb,l
+The command-line option should be changed to 
+"-pk intel 0 omp $r lrt yes -sf intel" where $r is the number of 
+threads minus 1. :l
+Do not use thread affinity (set KMP_AFFINITY=none) :l
+The "newton off" setting may provide better scalability :l
 :ule
 
 For Intel Xeon Phi coprocessors (Offload):
@@ -169,6 +195,10 @@
 
 [Building LAMMPS with the USER-INTEL package:]
 
+NOTE: See the src/USER-INTEL/README file for additional flags that
+might be needed for best performance on Intel server processors
+code-named "Skylake".
+
 The USER-INTEL package must be installed into the source directory:
 
 make yes-user-intel :pre
@@ -322,8 +352,8 @@
 
 NOTE: The USER-INTEL package will perform better with modifications
 to the input script when "PPPM"_kspace_style.html is used:
-"kspace_modify diff ad"_kspace_modify.html and "neigh_modify binsize
-3"_neigh_modify.html should be added to the input script.
+"kspace_modify diff ad"_kspace_modify.html should be added to the 
+input script.
 
 Long-Range Thread (LRT) mode is an option to the "package
 intel"_package.html command that can improve performance when using
@@ -342,6 +372,10 @@
 environment variable "KMP_AFFINITY=none". LRT mode is not supported
 when using offload.
 
+NOTE: Changing the "newton"_newton.html setting to off can improve
+performance and/or scalability for simple 2-body potentials such as
+lj/cut or when using LRT mode on processors supporting AVX-512.
+
 Not all styles are supported in the USER-INTEL package. You can mix
 the USER-INTEL package with styles from the "OPT"_accelerate_opt.html
 package or the "USER-OMP package"_accelerate_omp.html. Of course,
@@ -467,7 +501,7 @@
 
 Brown, W.M., Carrillo, J.-M.Y., Mishra, B., Gavhane, N., Thakker, F.M., De Kraker, A.R., Yamada, M., Ang, J.A., Plimpton, S.J., "Optimizing Classical Molecular Dynamics in LAMMPS," in Intel Xeon Phi Processor High Performance Programming: Knights Landing Edition, J. Jeffers, J. Reinders, A. Sodani, Eds. Morgan Kaufmann. :ulb,l
 
-Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency. 2016 International Conference for High Performance Computing. In press. :l
+Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. "Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency."_http://dl.acm.org/citation.cfm?id=3014915 2016 High Performance Computing, Networking, Storage and Analysis, SC16: International Conference (pp. 82-95). :l
 
 Brown, W.M., Carrillo, J.-M.Y., Gavhane, N., Thakkar, F.M., Plimpton, S.J. Optimizing Legacy Molecular Dynamics Software with Directive-Based Offload. Computer Physics Communications. 2015. 195: p. 95-101. :l
 :ule
diff -Naur lammps-19May17/doc/src/compute_cna_atom.txt lammps-20Jun17/doc/src/compute_cna_atom.txt
--- lammps-19May17/doc/src/compute_cna_atom.txt	2017-03-07 09:48:20.000000000 -0700
+++ lammps-20Jun17/doc/src/compute_cna_atom.txt	2017-06-15 09:50:15.051966000 -0600
@@ -26,7 +26,7 @@
 Analysis) pattern for each atom in the group.  In solid-state systems
 the CNA pattern is a useful measure of the local crystal structure
 around an atom.  The CNA methodology is described in "(Faken)"_#Faken
-and "(Tsuzuki)"_#Tsuzuki.
+and "(Tsuzuki)"_#Tsuzuki1.
 
 Currently, there are five kinds of CNA patterns LAMMPS recognizes:
 
@@ -93,5 +93,5 @@
 :link(Faken)
 [(Faken)] Faken, Jonsson, Comput Mater Sci, 2, 279 (1994).
 
-:link(Tsuzuki)
+:link(Tsuzuki1)
 [(Tsuzuki)] Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007).
diff -Naur lammps-19May17/doc/src/compute_cnp_atom.txt lammps-20Jun17/doc/src/compute_cnp_atom.txt
--- lammps-19May17/doc/src/compute_cnp_atom.txt	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/doc/src/compute_cnp_atom.txt	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,111 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute cnp/atom command :h3
+
+[Syntax:]
+
+compute ID group-ID cnp/atom cutoff :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+cnp/atom = style name of this compute command
+cutoff = cutoff distance for nearest neighbors (distance units) :ul
+
+[Examples:]
+
+compute 1 all cnp/atom 3.08 :pre
+
+[Description:]
+
+Define a computation that calculates the Common Neighborhood
+Parameter (CNP) for each atom in the group.  In solid-state systems
+the CNP is a useful measure of the local crystal structure
+around an atom and can be used to characterize whether the
+atom is part of a perfect lattice, a local defect (e.g. a dislocation
+or stacking fault), or at a surface.
+
+The value of the CNP parameter will be 0.0 for atoms not in the
+specified compute group.  Note that normally a CNP calculation should
+only be performed on single component systems.
+
+This parameter is computed using the following formula from
+"(Tsuzuki)"_#Tsuzuki2
+
+:c,image(Eqs/cnp_eq.jpg)
+
+where the index {j} goes over the {n}i nearest neighbors of atom
+{i}, and the index {k} goes over the {n}ij common nearest neighbors
+between atom {i} and atom {j}. Rik and Rjk are the vectors connecting atom
+{k} to atoms {i} and {j}.  The quantity in the double sum is computed
+for each atom. 
+
+The CNP calculation is sensitive to the specified cutoff value.
+You should ensure that the appropriate nearest neighbors of an atom are
+found within the cutoff distance for the presumed crystal structure.
+E.g. 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest
+neighbors for perfect BCC crystals.  These formulas can be used to
+obtain a good cutoff distance:
+
+:c,image(Eqs/cnp_cutoff.jpg)
+
+where a is the lattice constant for the crystal structure concerned
+and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a
+for HCP crystals.
+
+Also note that since the CNP calculation in LAMMPS uses the neighbors
+of an owned atom to find the nearest neighbors of a ghost atom, the
+following relation should also be satisfied:
+
+:c,image(Eqs/cnp_cutoff2.jpg)
+
+where Rc is the cutoff distance of the potential, Rs is the skin
+distance as specified by the "neighbor"_neighbor.html command, and
+cutoff is the argument used with the compute cnp/atom command.  LAMMPS
+will issue a warning if this is not the case.
+
+The neighbor list needed to compute this quantity is constructed each
+time the calculation is performed (e.g. each time a snapshot of atoms
+is dumped).  Thus it can be inefficient to compute/dump this quantity
+too frequently or to have multiple compute/dump commands, each with a
+{cnp/atom} style.
+
+[Output info:]
+
+This compute calculates a per-atom vector, which can be accessed by
+any command that uses per-atom values from a compute as input.  See
+"Section 6.15"_Section_howto.html#howto_15 for an overview of
+LAMMPS output options.
+
+The per-atom vector values will be real positive numbers. Some typical CNP
+values:
+
+FCC lattice = 0.0
+BCC lattice = 0.0
+HCP lattice = 4.4 :pre
+
+FCC (111) surface ~ 13.0
+FCC (100) surface ~ 26.5
+FCC dislocation core ~ 11 :pre
+
+[Restrictions:]
+
+This compute is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+[Related commands:]
+
+"compute cna/atom"_compute_cna_atom.html
+"compute centro/atom"_compute_centro_atom.html
+
+[Default:] none
+
+:line
+
+:link(Tsuzuki2)
+[(Tsuzuki)] Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007).
diff -Naur lammps-19May17/doc/src/compute_saed.txt lammps-20Jun17/doc/src/compute_saed.txt
--- lammps-19May17/doc/src/compute_saed.txt	2017-03-07 09:48:20.000000000 -0700
+++ lammps-20Jun17/doc/src/compute_saed.txt	2017-05-30 13:33:36.571988000 -0600
@@ -111,26 +111,26 @@
 atom type designating the chemical symbol and charge of each atom
 type. Valid chemical symbols for compute saed are:
 
-         H:      He:      Li:      Be:       B:
-         C:       N:       O:       F:      Ne:
-        Na:      Mg:      Al:      Si:       P:
-         S:      Cl:      Ar:       K:      Ca:
-        Sc:      Ti:       V:      Cr:      Mn:
-        Fe:      Co:      Ni:      Cu:      Zn:
-        Ga:      Ge:      As:      Se:      Br:
-        Kr:      Rb:      Sr:       Y:      Zr:
-        Nb:      Mo:      Tc:      Ru:      Rh:
-        Pd:      Ag:      Cd:      In:      Sn:
-        Sb:      Te:       I:      Xe:      Cs:
-        Ba:      La:      Ce:      Pr:      Nd:
-        Pm:      Sm:      Eu:      Gd:      Tb:
-        Dy:      Ho:      Er:      Tm:      Yb:
-        Lu:      Hf:      Ta:       W:      Re:
-        Os:      Ir:      Pt:      Au:      Hg:
-        Tl:      Pb:      Bi:      Po:      At:
-        Rn:      Fr:      Ra:      Ac:      Th:
-        Pa:       U:      Np:      Pu:      Am:
-        Cm:      Bk:      Cf:tb(c=5,s=:)
+H:       He:      Li:      Be:       B:
+C:        N:       O:       F:      Ne:
+Na:      Mg:      Al:      Si:       P:
+S:       Cl:      Ar:       K:      Ca:
+Sc:      Ti:       V:      Cr:      Mn:
+Fe:      Co:      Ni:      Cu:      Zn:
+Ga:      Ge:      As:      Se:      Br:
+Kr:      Rb:      Sr:       Y:      Zr:
+Nb:      Mo:      Tc:      Ru:      Rh:
+Pd:      Ag:      Cd:      In:      Sn:
+Sb:      Te:       I:      Xe:      Cs:
+Ba:      La:      Ce:      Pr:      Nd:
+Pm:      Sm:      Eu:      Gd:      Tb:
+Dy:      Ho:      Er:      Tm:      Yb:
+Lu:      Hf:      Ta:       W:      Re:
+Os:      Ir:      Pt:      Au:      Hg:
+Tl:      Pb:      Bi:      Po:      At:
+Rn:      Fr:      Ra:      Ac:      Th:
+Pa:       U:      Np:      Pu:      Am:
+Cm:      Bk:      Cf:tb(c=5,s=:)
 
 
 If the {echo} keyword is specified, compute saed will provide extra
diff -Naur lammps-19May17/doc/src/compute_sna_atom.txt lammps-20Jun17/doc/src/compute_sna_atom.txt
--- lammps-19May17/doc/src/compute_sna_atom.txt	2017-04-28 18:08:53.000000000 -0600
+++ lammps-20Jun17/doc/src/compute_sna_atom.txt	2017-05-19 18:23:43.794740000 -0600
@@ -231,11 +231,12 @@
 
 If the {quadratic} keyword value is set to 1, then additional
 columns are appended to each per-atom array, corresponding to
-a matrix of quantities that are products of two bispectrum components. If the
-number of bispectrum components is {K}, then the number of matrix elements
-is {K}^2. These are output in subblocks of {K}^2 columns, using the same
-ordering of columns and sub-blocks as was used for the bispectrum
-components.
+the products of all distinct pairs of  bispectrum components. If the
+number of bispectrum components is {K}, then the number of distinct pairs
+is  {K}({K}+1)/2. These are output in subblocks of  {K}({K}+1)/2 columns, using the same
+ordering of sub-blocks as was used for the bispectrum
+components. Within each sub-block, the ordering is upper-triangular,
+(1,1),(1,2)...(1,{K}),(2,1)...({K}-1,{K}-1),({K}-1,{K}),({K},{K})
 
 These values can be accessed by any command that uses per-atom values
 from a compute as input.  See "Section
diff -Naur lammps-19May17/doc/src/computes.txt lammps-20Jun17/doc/src/computes.txt
--- lammps-19May17/doc/src/computes.txt	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/doc/src/computes.txt	2017-06-15 09:50:15.051966000 -0600
@@ -17,6 +17,7 @@
    compute_chunk_atom
    compute_cluster_atom
    compute_cna_atom
+   compute_cnp_atom
    compute_com
    compute_com_chunk
    compute_contact_atom
diff -Naur lammps-19May17/doc/src/dihedral_spherical.txt lammps-20Jun17/doc/src/dihedral_spherical.txt
--- lammps-19May17/doc/src/dihedral_spherical.txt	2017-05-18 09:16:05.000000000 -0600
+++ lammps-20Jun17/doc/src/dihedral_spherical.txt	2017-05-30 13:33:36.571988000 -0600
@@ -18,6 +18,7 @@
 dihedral_coeff 1 3  69.3   1 93.9 1    1 90   0    1 90   0  &
                     49.1   0 0.00 0    1 74.4 1    0 0.00 0  &
                     25.2   0 0.00 0    0 0.00 0    1 48.1 1
+:pre
 
 [Description:]
 
diff -Naur lammps-19May17/doc/src/dump_modify.txt lammps-20Jun17/doc/src/dump_modify.txt
--- lammps-19May17/doc/src/dump_modify.txt	2017-03-07 09:48:20.000000000 -0700
+++ lammps-20Jun17/doc/src/dump_modify.txt	2017-06-15 09:50:15.051966000 -0600
@@ -16,7 +16,8 @@
 one or more keyword/value pairs may be appended :l
 these keywords apply to various dump styles :l
 keyword = {append} or {buffer} or {element} or {every} or {fileper} or {first} or {flush} or {format} or {image} or {label} or {nfile} or {pad} or {precision} or {region} or {scale} or {sort} or {thresh} or {unwrap} :l
-  {append} arg = {yes} or {no}
+  {append} arg = {yes} or {no} or {at} N
+    N = index of frame written upon first dump
   {buffer} arg = {yes} or {no}
   {element} args = E1 E2 ... EN, where N = # of atom types
     E1,...,EN = element name, e.g. C or Fe or Ga
@@ -41,6 +42,7 @@
   {region} arg = region-ID or "none"
   {scale} arg = {yes} or {no}
   {sfactor} arg = coordinate scaling factor (> 0.0)
+  {thermo} arg = {yes} or {no}
   {tfactor} arg = time scaling factor (> 0.0)
   {sort} arg = {off} or {id} or N or -N
      off = no sorting of per-atom lines within a snapshot
@@ -139,12 +141,13 @@
 or gzipped or image/movie files.  If specified as {yes}, then dump
 snapshots are appended to the end of an existing dump file.  If
 specified as {no}, then a new dump file will be created which will
-overwrite an existing file with the same name.  This keyword can only
-take effect if the dump_modify command is used after the
-"dump"_dump.html command, but before the first command that causes
-dump snapshots to be output, e.g. a "run"_run.html or
-"minimize"_minimize.html command.  Once the dump file has been opened,
-this keyword has no further effect.
+overwrite an existing file with the same name.  If the {at} option is present
+({netcdf} only), then the frame to append to can be specified.  Negative values
+are counted from the end of the file.  This keyword can only take effect if the
+dump_modify command is used after the "dump"_dump.html command, but before the
+first command that causes dump snapshots to be output, e.g. a "run"_run.html or
+"minimize"_minimize.html command.  Once the dump file has been opened, this
+keyword has no further effect.
 
 :line
 
@@ -413,6 +416,13 @@
 
 :line
 
+The {thermo} keyword ({netcdf} only) triggers writing of "thermo"_thermo.html
+information to the dump file alongside per-atom data. The data included in the
+dump file is identical to the data specified by
+"thermo_style"_thermo_style.html.
+
+:line
+
 The {region} keyword only applies to the dump {custom}, {cfg},
 {image}, and {movie} styles.  If specified, only atoms in the region
 will be written to the dump file or included in the image/movie.  Only
diff -Naur lammps-19May17/doc/src/dump_netcdf.txt lammps-20Jun17/doc/src/dump_netcdf.txt
--- lammps-19May17/doc/src/dump_netcdf.txt	2017-04-22 18:16:45.000000000 -0600
+++ lammps-20Jun17/doc/src/dump_netcdf.txt	2017-06-15 09:50:15.051966000 -0600
@@ -24,7 +24,7 @@
 [Examples:]
 
 dump 1 all netcdf 100 traj.nc type x y z vx vy vz
-dump_modify 1 append yes at -1 global c_thermo_pe c_thermo_temp c_thermo_press
+dump_modify 1 append yes at -1 thermo yes
 dump 1 all netcdf/mpiio 1000 traj.nc id type x y z :pre
 
 [Description:]
@@ -44,7 +44,7 @@
 NetCDF files can be directly visualized via the following tools:
 
 Ovito (http://www.ovito.org/). Ovito supports the AMBER convention and
-all of the above extensions. :ule,b
+all extensions of this dump style. :ule,b
 
 VMD (http://www.ks.uiuc.edu/Research/vmd/). :l
 
@@ -52,15 +52,9 @@
 contains a NetCDF reader that is not present in the standard
 distribution of AtomEye. :l,ule
 
-In addition to per-atom data, global data can be included in the dump
-file, which are the kinds of values output by the
-"thermo_style"_thermo_style.html command .  See "Section howto
-6.15"_Section_howto.html#howto_15 for an explanation of per-atom
-versus global data.  The global output written into the dump file can
-be from computes, fixes, or variables, by prefixing the compute/fix ID
-or variable name with "c_" or "f_" or "v_" respectively, as in the
-example above.  These global values are specified via the "dump_modify
-global"_dump_modify.html command.
+In addition to per-atom data, "thermo"_thermo.html data can be included in the
+dump file. The data included in the dump file is identical to the data specified
+by "thermo_style"_thermo_style.html.
 
 :link(netcdf-home,http://www.unidata.ucar.edu/software/netcdf/)
 :link(pnetcdf-home,http://trac.mcs.anl.gov/projects/parallel-netcdf/)
diff -Naur lammps-19May17/doc/src/fix_adapt.txt lammps-20Jun17/doc/src/fix_adapt.txt
--- lammps-19May17/doc/src/fix_adapt.txt	2017-04-11 08:33:25.000000000 -0600
+++ lammps-20Jun17/doc/src/fix_adapt.txt	2017-06-15 11:13:46.229555000 -0600
@@ -47,7 +47,7 @@
 fix 1 all adapt 1 pair soft a 1 1 v_prefactor
 fix 1 all adapt 1 pair soft a 2* 3 v_prefactor
 fix 1 all adapt 1 pair lj/cut epsilon * * v_scale1 coul/cut scale 3 3 v_scale2 scale yes reset yes
-fix 1 all adapt 10 atom diameter v_size
+fix 1 all adapt 10 atom diameter v_size :pre
 
 variable ramp_up equal "ramp(0.01,0.5)"
 fix stretch all adapt 1 bond harmonic r0 1 v_ramp_up :pre
diff -Naur lammps-19May17/doc/src/fix_deform.txt lammps-20Jun17/doc/src/fix_deform.txt
--- lammps-19May17/doc/src/fix_deform.txt	2017-03-07 09:48:20.000000000 -0700
+++ lammps-20Jun17/doc/src/fix_deform.txt	2017-06-15 11:13:46.229555000 -0600
@@ -565,8 +565,10 @@
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
 
-No information about this fix is written to "binary restart
-files"_restart.html.  None of the "fix_modify"_fix_modify.html options
+This fix will restore the initial box settings from "binary restart
+files"_restart.html, which allows the fix to be properly continue
+deformation, when using the start/stop options of the "run"_run.html
+command.  None of the "fix_modify"_fix_modify.html options
 are relevant to this fix.  No global or per-atom quantities are stored
 by this fix for access by various "output
 commands"_Section_howto.html#howto_15.
diff -Naur lammps-19May17/doc/src/fix_gle.txt lammps-20Jun17/doc/src/fix_gle.txt
--- lammps-19May17/doc/src/fix_gle.txt	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/doc/src/fix_gle.txt	2017-05-30 13:33:36.571988000 -0600
@@ -68,7 +68,7 @@
 However, the GLE framework also allow for non-equilibrium sampling, that
 can be used for instance to model inexpensively zero-point energy
 effects "(Ceriotti2)"_#Ceriotti2. This is achieved specifying the {noneq}
- keyword followed by the name of the file that contains the static covariance
+keyword followed by the name of the file that contains the static covariance
 matrix for the non-equilibrium dynamics.  Please note, that the covariance
 matrix is expected to be given in [temperature units].
 
diff -Naur lammps-19May17/doc/src/fix_langevin_drude.txt lammps-20Jun17/doc/src/fix_langevin_drude.txt
--- lammps-19May17/doc/src/fix_langevin_drude.txt	2017-03-17 16:54:51.000000000 -0600
+++ lammps-20Jun17/doc/src/fix_langevin_drude.txt	2017-05-30 13:33:36.571988000 -0600
@@ -67,11 +67,11 @@
 \(F_r'\) is a random force proportional to
 \(\sqrt \{ \frac \{2\, k_B \mathtt\{Tcom\}\, m'\}
                  \{\mathrm dt\, \mathtt\{damp\_com\} \}
-        \} \). :b
+        \} \).
 \(f_r'\) is a random force proportional to
 \(\sqrt \{ \frac \{2\, k_B \mathtt\{Tdrude\}\, m'\}
                  \{\mathrm dt\, \mathtt\{damp\_drude\} \}
-        \} \). :b
+        \} \).
 Then the real forces acting on the particles are computed from the inverse
 transform:
 \begin\{equation\} F = \frac M \{M'\}\, F' - f' \end\{equation\}
diff -Naur lammps-19May17/doc/src/fix_neb.txt lammps-20Jun17/doc/src/fix_neb.txt
--- lammps-19May17/doc/src/fix_neb.txt	2016-10-06 12:59:16.000000000 -0600
+++ lammps-20Jun17/doc/src/fix_neb.txt	2017-06-20 09:44:19.851011000 -0600
@@ -10,68 +10,183 @@
 
 [Syntax:]
 
-fix ID group-ID neb Kspring :pre
+fix ID group-ID neb Kspring keyword value :pre
 
-ID, group-ID are documented in "fix"_fix.html command
-neb = style name of this fix command
-Kspring = inter-replica spring constant (force/distance units) :ul
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+neb = style name of this fix command :l
+Kspring = spring constant for parallel nudging force (force/distance units or force units, see parallel keyword) :l
+zero or more keyword/value pairs may be appended :l
+keyword = {parallel} or {perp} or {end} :l
+  {parallel} value = {neigh} or {ideal}
+    {neigh} = parallel nudging force based on distance to neighbor replicas (Kspring = force/distance units)
+    {ideal} = parallel nudging force based on interpolated ideal position (Kspring = force units)
+  {perp} value = {Kspring2}
+    {Kspring2} = spring constant for perpendicular nudging force (force/distance units)
+  {end} values = estyle Kspring3
+    {estyle} = {first} or {last} or {last/efirst} or {last/efirst/middle}
+      {first} = apply force to first replica
+      {last} = apply force to last replica
+      {last/efirst} = apply force to last replica and set its target energy to that of first replica
+      {last/efirst/middle} = same as {last/efirst} plus prevent middle replicas having lower energy than first replica
+    {Kspring3} = spring constant for target energy term (1/distance units) :pre,ule
 
 [Examples:]
 
-fix 1 active neb 10.0 :pre
+fix 1 active neb 10.0
+fix 2 all neb 1.0 perp 1.0 end last
+fix 2 all neb 1.0 perp 1.0 end first 1.0 end last 1.0
+fix 1 all neb 1.0 nudge ideal end last/efirst 1 :pre
 
 [Description:]
 
-Add inter-replica forces to atoms in the group for a multi-replica
+Add nudging forces to atoms in the group for a multi-replica
 simulation run via the "neb"_neb.html command to perform a nudged
-elastic band (NEB) calculation for transition state finding.  Hi-level
-explanations of NEB are given with the "neb"_neb.html command and in
-"Section 6.5"_Section_howto.html#howto_5 of the manual.  The fix
-neb command must be used with the "neb" command to define how
-inter-replica forces are computed.
-
-Only the N atoms in the fix group experience inter-replica forces.
-Atoms in the two end-point replicas do not experience these forces,
-but those in intermediate replicas do.  During the initial stage of
-NEB, the 3N-length vector of interatomic forces Fi = -Grad(V) acting
-on the atoms of each intermediate replica I is altered, as described
-in the "(Henkelman1)"_#Henkelman1 paper, to become:
-
-Fi = -Grad(V) + (Grad(V) dot That) That + Kspring (| Ri+i - Ri | - | Ri - Ri-1 |) That :pre
-
-Ri are the atomic coordinates of replica I; Ri-1 and Ri+1 are the
-coordinates of its neighbor replicas.  That (t with a hat over it) is
-the unit "tangent" vector for replica I which is a function of Ri,
-Ri-1, Ri+1, and the potential energy of the 3 replicas; it points
-roughly in the direction of (Ri+i - Ri-1); see the
-"(Henkelman1)"_#Henkelman1 paper for details.
-
-The first two terms in the above equation are the component of the
-interatomic forces perpendicular to the tangent vector.  The last term
-is a spring force between replica I and its neighbors, parallel to the
-tangent vector direction with the specified spring constant {Kspring}.
-
-The effect of the first two terms is to push the atoms of each replica
-toward the minimum energy path (MEP) of conformational states that
-transition over the energy barrier.  The MEP for an energy barrier is
-defined as a sequence of 3N-dimensional states which cross the barrier
-at its saddle point, each of which has a potential energy gradient
-parallel to the MEP itself.
-
-The effect of the last term is to push each replica away from its two
-neighbors in a direction along the MEP, so that the final set of
-states are equidistant from each other.
-
-During the second stage of NEB, the forces on the N atoms in the
-replica nearest the top of the energy barrier are altered so that it
-climbs to the top of the barrier and finds the saddle point.  The
-forces on atoms in this replica are described in the
-"(Henkelman2)"_#Henkelman2 paper, and become:
+elastic band (NEB) calculation for finding the transition state.
+Hi-level explanations of NEB are given with the "neb"_neb.html command
+and in "Section_howto 5"_Section_howto.html#howto_5 of the manual.
+The fix neb command must be used with the "neb" command and defines
+how inter-replica nudging forces are computed.  A NEB calculation is
+divided in two stages. In the first stage n replicas are relaxed
+toward a MEP until convergence.  In the second stage, the climbing
+image scheme (see "(Henkelman2)"_#Henkelman2) is enabled, so that the
+replica having the highest energy relaxes toward the saddle point
+(i.e. the point of highest energy along the MEP), and a second
+relaxation is performed.
+
+A key purpose of the nudging forces is to keep the replicas equally
+spaced.  During the NEB calculation, the 3N-length vector of
+interatomic force Fi = -Grad(V) for each replica I is altered.  For
+all intermediate replicas (i.e. for 1 < I < N, except the climbing
+replica) the force vector becomes:
 
-Fi = -Grad(V) + 2 (Grad(V) dot That) That :pre
+Fi = -Grad(V) + (Grad(V) dot T') T' + Fnudge_parallel + Fnudge_perp :pre
 
-The inter-replica forces for the other replicas are unchanged from the
-first equation.
+T' is the unit "tangent" vector for replica I and is a function of Ri,
+Ri-1, Ri+1, and the potential energy of the 3 replicas; it points
+roughly in the direction of (Ri+i - Ri-1); see the
+"(Henkelman1)"_#Henkelman1 paper for details.  Ri are the atomic
+coordinates of replica I; Ri-1 and Ri+1 are the coordinates of its
+neighbor replicas.  The term (Grad(V) dot T') is used to remove the
+component of the gradient parallel to the path which would tend to
+distribute the replica unevenly along the path.  Fnudge_parallel is an
+artificial nudging force which is applied only in the tangent
+direction and which maintains the equal spacing between replicas (see
+below for more information).  Fnudge_perp is an optional artificial
+spring which is applied in a direction perpendicular to the tangent
+direction and which prevent the paths from forming acute kinks (see
+below for more information).
+
+In the second stage of the NEB calculation, the interatomic force Fi
+for the climbing replica (the replica of highest energy after the
+first stage) is changed to:
+
+Fi = -Grad(V) + 2 (Grad(V) dot T') T' :pre
+
+and the relaxation procedure is continued to a new converged MEP.
+
+:line
+
+The keyword {parallel} specifies how the parallel nudging force is
+computed.  With a value of {neigh}, the parallel nudging force is
+computed as in "(Henkelman1)"_#Henkelman1 by connecting each
+intermediate replica with the previous and the next image:
+
+Fnudge_parallel = {Kspring} * (|Ri+1 - Ri| - |Ri - Ri-1|) :pre
+
+Note that in this case the specified {Kspring) is in force/distance
+units.
+
+With a value of {ideal}, the spring force is computed as suggested in
+"(WeinenE)"_#WeinenE :
+
+Fnudge_parallel = -{Kspring} * (RD-RDideal) / (2 * meanDist) :pre
+
+where RD is the "reaction coordinate" see "neb"_neb.html section, and
+RDideal is the ideal RD for which all the images are equally spaced.
+I.e. RDideal = (I-1)*meanDist when the climbing replica is off, where
+I is the replica number).  The meanDist is the average distance
+between replicas.  Note that in this case the specified {Kspring) is
+in force units.
+
+Note that the {ideal} form of nudging can often be more effective at
+keeping the replicas equally spaced.
+
+:line
+
+The keyword {perp} specifies if and how a perpendicual nudging force
+is computed.  It adds a spring force perpendicular to the path in
+order to prevent the path from becoming too kinky.  It can
+significantly improve the convergence of the NEB calculation when the
+resolution is poor.  I.e. when few replicas are used; see
+"(Maras)"_#Maras1 for details.
+
+The perpendicular spring force is given by
+
+Fnudge_perp = {Kspring2} * F(Ri-1,Ri,Ri+1) (Ri+1 + Ri-1 - 2 Ri) :pre
+
+where {Kspring2} is the specified value.  F(Ri-1 Ri R+1) is a smooth
+scalar function of the angle Ri-1 Ri Ri+1.  It is equal to 0.0 when
+the path is straight and is equal to 1 when the angle Ri-1 Ri Ri+1 is
+acute.  F(Ri-1 Ri R+1) is defined in "(Jonsson)"_#Jonsson.
+
+If {Kspring2} is set to 0.0 (the default) then no perpendicular spring
+force is added.
+
+:line
+
+By default, no additional forces act on the first and last replicas
+during the NEB relaxation, so these replicas simply relax toward their
+respective local minima.  By using the key word {end}, additional
+forces can be applied to the first and/or last replicas, to enable
+them to relax toward a MEP while constraining their energy.
+
+The interatomic force Fi for the specified replica becomes:
+
+Fi = -Grad(V) + (Grad(V) dot T' + (E-ETarget)*Kspring3) T',  {when} Grad(V) dot T' < 0
+Fi = -Grad(V) + (Grad(V) dot T' + (ETarget- E)*Kspring3) T', {when} Grad(V) dot T' > 0
+:pre
+
+where E is the current energy of the replica and ETarget is the target
+energy.  The "spring" constant on the difference in energies is the
+specified {Kspring3} value.
+
+When {estyle} is specified as {first}, the force is applied to the
+first replica.  When {estyle} is specified as {last}, the force is
+applied to the last replica.  Note that the {end} keyword can be used
+twice to add forces to both the first and last replicas.
+
+For both these {estyle} settings, the target energy {ETarget} is set
+to the initial energy of the replica (at the start of the NEB
+calculation).
+
+If the {estyle} is specified as {last/efirst} or {last/efirst/middle},
+force is applied to the last replica, but the target energy {ETarget}
+is continuously set to the energy of the first replica, as it evolves
+during the NEB relaxation.
+
+The difference between these two {estyle} options is as follows.  When
+{estyle} is specified as {last/efirst}, no change is made to the
+inter-replica force applied to the intermediate replicas (neither
+first or last).  If the initial path is too far from the MEP, an
+intermediate repilica may relax "faster" and reach a lower energy than
+the last replica.  In this case the intermediate replica will be
+relaxing toward its own local minima.  This behavior can be prevented
+by specifying {estyle} as {last/efirst/middle} which will alter the
+inter-replica force applied to intermediate replicas by removing the
+contribution of the gradient to the inter-replica force.  This will
+only be done if a particular intermediate replica has a lower energy
+than the first replica.  This should effectively prevent the
+intermediate replicas from over-relaxing.
+
+After converging a NEB calculation using an {estyle} of
+{last/efirst/middle}, you should check that all intermediate replicas
+have a larger energy than the first replica. If this is not the case,
+the path is probably not a MEP.
+
+Finally, note that if the last replica converges toward a local
+minimum which has a larger energy than the energy of the first
+replica, a NEB calculation using an {estyle} of {last/efirst} or
+{last/efirst/middle} cannot reach final convergence.
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
 
@@ -96,7 +211,12 @@
 
 "neb"_neb.html
 
-[Default:] none
+[Default:]
+
+The option defaults are nudge = neigh, perp = 0.0, ends is not
+specified (no inter-replica force on the end replicas).
+
+:line
 
 :link(Henkelman1)
 [(Henkelman1)] Henkelman and Jonsson, J Chem Phys, 113, 9978-9985 (2000).
@@ -104,3 +224,15 @@
 :link(Henkelman2)
 [(Henkelman2)] Henkelman, Uberuaga, Jonsson, J Chem Phys, 113,
 9901-9904 (2000).
+
+:link(WeinenE)
+[(WeinenE)] E, Ren, Vanden-Eijnden, Phys Rev B, 66, 052301 (2002).
+
+:link(Jonsson)
+[(Jonsson)] Jonsson, Mills and Jacobsen, in Classical and Quantum
+Dynamics in Condensed Phase Simulations, edited by Berne, Ciccotti,
+and Coker World Scientific, Singapore, 1998, p 385.
+
+:link(Maras1)
+[(Maras)] Maras, Trushin, Stukowski, Ala-Nissila, Jonsson,
+Comp Phys Comm, 205, 13-21 (2016).
diff -Naur lammps-19May17/doc/src/fix_qeq_reax.txt lammps-20Jun17/doc/src/fix_qeq_reax.txt
--- lammps-19May17/doc/src/fix_qeq_reax.txt	2017-05-03 09:14:02.000000000 -0600
+++ lammps-20Jun17/doc/src/fix_qeq_reax.txt	2017-06-15 09:50:15.051966000 -0600
@@ -8,17 +8,19 @@
 
 fix qeq/reax command :h3
 fix qeq/reax/kk command :h3
+fix qeq/reax/omp command :h3
 
 [Syntax:]
 
-fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params :pre
+fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params args :pre
 
 ID, group-ID are documented in "fix"_fix.html command
 qeq/reax = style name of this fix command
 Nevery = perform QEq every this many steps
 cutlo,cuthi = lo and hi cutoff for Taper radius
 tolerance = precision to which charges will be equilibrated
-params = reax/c or a filename :ul
+params = reax/c or a filename
+args   = {dual} (optional) :ul
 
 [Examples:]
 
@@ -59,6 +61,10 @@
 in the ReaxFF file. Note that unlike the rest of LAMMPS, the units
 of this fix are hard-coded to be A, eV, and electronic charge.
 
+The optional {dual} keyword allows to perform the optimization
+of the S and T matrices in parallel. This is only supported for
+the {qeq/reax/omp} style. Otherwise they are processed separately.
+
 [Restart, fix_modify, output, run start/stop, minimize info:]
 
 No information about this fix is written to "binary restart
diff -Naur lammps-19May17/doc/src/fix_rigid.txt lammps-20Jun17/doc/src/fix_rigid.txt
--- lammps-19May17/doc/src/fix_rigid.txt	2017-03-17 16:54:51.000000000 -0600
+++ lammps-20Jun17/doc/src/fix_rigid.txt	2017-06-15 09:50:15.051966000 -0600
@@ -31,11 +31,12 @@
     groupID1, groupID2, ... = list of N group IDs :pre
 
 zero or more keyword/value pairs may be appended :l
-keyword = {langevin} or {temp} or {iso} or {aniso} or {x} or {y} or {z} or {couple} or {tparam} or {pchain} or {dilate} or {force} or {torque} or {infile} :l
+keyword = {langevin} or {reinit} or {temp} or {iso} or {aniso} or {x} or {y} or {z} or {couple} or {tparam} or {pchain} or {dilate} or {force} or {torque} or {infile} :l
   {langevin} values = Tstart Tstop Tperiod seed
     Tstart,Tstop = desired temperature at start/stop of run (temperature units)
     Tdamp = temperature damping parameter (time units)
     seed = random number seed to use for white noise (positive integer)
+  {reinit} = {yes} or {no}
   {temp} values = Tstart Tstop Tdamp
     Tstart,Tstop = desired temperature at start/stop of run (temperature units)
     Tdamp = temperature damping parameter (time units)
@@ -68,10 +69,10 @@
 
 [Examples:]
 
-fix 1 clump rigid single
+fix 1 clump rigid single reinit yes
 fix 1 clump rigid/small molecule
 fix 1 clump rigid single force 1 off off on langevin 1.0 1.0 1.0 428984
-fix 1 polychains rigid/nvt molecule temp 1.0 1.0 5.0
+fix 1 polychains rigid/nvt molecule temp 1.0 1.0 5.0 reinit no
 fix 1 polychains rigid molecule force 1*5 off off off force 6*10 off off on
 fix 1 polychains rigid/small molecule langevin 1.0 1.0 1.0 428984
 fix 2 fluid rigid group 3 clump1 clump2 clump3 torque * off off off
@@ -87,7 +88,12 @@
 is computed as the sum of the forces and torques on its constituent
 particles.  The coordinates, velocities, and orientations of the atoms
 in each body are then updated so that the body moves and rotates as a
-single entity.
+single entity.  This is implemented by creating internal data structures
+for each rigid body and performing time integration on these data
+structures.  Positions, velocities, and orientations of the constituent
+particles are regenerated from the rigid body data structures in every
+time step. This restricts which operations and fixes can be applied to
+rigid bodies. See below for a detailed discussion.
 
 Examples of large rigid bodies are a colloidal particle, or portions
 of a biomolecule such as a protein.
@@ -148,8 +154,9 @@
 
 NOTE: You should not update the atoms in rigid bodies via other
 time-integration fixes (e.g. "fix nve"_fix_nve.html, "fix
-nvt"_fix_nh.html, "fix npt"_fix_nh.html), or you will be integrating
-their motion more than once each timestep.  When performing a hybrid
+nvt"_fix_nh.html, "fix npt"_fix_nh.html, "fix move"_fix_move.html),
+or you will have conflicting updates to positions and velocities
+resulting in unphysical behavior in most cases. When performing a hybrid
 simulation with some atoms in rigid bodies, and some not, a separate
 time integration fix like "fix nve"_fix_nve.html or "fix
 nvt"_fix_nh.html should be used for the non-rigid particles.
@@ -165,23 +172,29 @@
 setforce"_fix_setforce.html command), and integrating them as usual
 (e.g. via the "fix nve"_fix_nve.html command).
 
-NOTE: The aggregate properties of each rigid body are calculated one
-time at the start of the first simulation run after these fixes are
-specified.  The properties include the position and velocity of the
-center-of-mass of the body, its moments of inertia, and its angular
-momentum.  This is done using the properties of the constituent atoms
-of the body at that point in time (or see the {infile} keyword
-option).  Thereafter, changing properties of individual atoms in the
-body will have no effect on a rigid body's dynamics, unless they
-affect the "pair_style"_pair_style.html interactions that individual
-particles are part of.  For example, you might think you could
-displace the atoms in a body or add a large velocity to each atom in a
-body to make it move in a desired direction before a 2nd run is
+IMPORTANT NOTE: The aggregate properties of each rigid body are
+calculated at the start of a simulation run and are maintained in
+internal data structures. The properties include the position and
+velocity of the center-of-mass of the body, its moments of inertia, and
+its angular momentum.  This is done using the properties of the
+constituent atoms of the body at that point in time (or see the {infile}
+keyword option).  Thereafter, changing these properties of individual
+atoms in the body will have no effect on a rigid body's dynamics, unless
+they effect any computation of per-atom forces or torques. If the
+keyword {reinit} is set to {yes} (the default), the rigid body data
+structures will be recreated at the beginning of each {run} command;
+if the keyword {reinit} is set to {no}, the rigid body data structures
+will be built only at the very first {run} command and maintained for
+as long as the rigid fix is defined. For example, you might think you
+could displace the atoms in a body or add a large velocity to each atom
+in a body to make it move in a desired direction before a 2nd run is
 performed, using the "set"_set.html or
 "displace_atoms"_displace_atoms.html or "velocity"_velocity.html
-command.  But these commands will not affect the internal attributes
-of the body, and the position and velocity of individual atoms in the
-body will be reset when time integration starts.
+commands.  But these commands will not affect the internal attributes
+of the body unless {reinit} is set to {yes}. With {reinit} set to {no}
+(or using the {infile} option, which implies {reinit} {no}) the position
+and velocity of individual atoms in the body will be reset when time
+integration starts again.
 
 :line
 
@@ -401,6 +414,14 @@
 
 The keyword/value option pairs are used in the following ways.
 
+The {reinit} keyword determines, whether the rigid body properties
+are reinitialized between run commands. With the option {yes} (the
+default) this is done, with the option {no} this is not done. Turning
+off the reinitialization can be helpful to protect rigid bodies against
+unphysical manipulations between runs or when properties cannot be
+easily recomputed (e.g. when read from a file). When using the {infile}
+keyword, the {reinit} option is automatically set to {no}.
+
 The {langevin} and {temp} and {tparam} keywords perform thermostatting
 of the rigid bodies, altering both their translational and rotational
 degrees of freedom.  What is meant by "temperature" of a collection of
@@ -778,7 +799,7 @@
 
 The option defaults are force * on on on and torque * on on on,
 meaning all rigid bodies are acted on by center-of-mass force and
-torque.  Also Tchain = Pchain = 10, Titer = 1, Torder = 3.
+torque.  Also Tchain = Pchain = 10, Titer = 1, Torder = 3, reinit = yes.
 
 :line
 
diff -Naur lammps-19May17/doc/src/kspace_modify.txt lammps-20Jun17/doc/src/kspace_modify.txt
--- lammps-19May17/doc/src/kspace_modify.txt	2017-04-11 08:33:25.000000000 -0600
+++ lammps-20Jun17/doc/src/kspace_modify.txt	2017-06-16 16:48:35.900034000 -0600
@@ -308,7 +308,8 @@
 gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust =
 yes (MSM), pressure/scalar = yes (MSM), fftbench = yes (PPPM), diff = ik
 (PPPM), mix/disp = pair, force/disp/real = -1.0, force/disp/kspace = -1.0,
-split = 0, tol = 1.0e-6, and disp/auto = no.
+split = 0, tol = 1.0e-6, and disp/auto = no. For pppm/intel, order =
+order/disp = 7.
 
 :line
 
diff -Naur lammps-19May17/doc/src/kspace_style.txt lammps-20Jun17/doc/src/kspace_style.txt
--- lammps-19May17/doc/src/kspace_style.txt	2017-03-23 17:17:27.000000000 -0600
+++ lammps-20Jun17/doc/src/kspace_style.txt	2017-06-16 16:48:35.900034000 -0600
@@ -33,12 +33,16 @@
     accuracy = desired relative error in forces
   {pppm/gpu} value = accuracy
     accuracy = desired relative error in forces
+  {pppm/intel} value = accuracy
+    accuracy = desired relative error in forces
   {pppm/kk} value = accuracy
     accuracy = desired relative error in forces
   {pppm/omp} value = accuracy
     accuracy = desired relative error in forces
   {pppm/cg/omp} value = accuracy
     accuracy = desired relative error in forces
+  {pppm/disp/intel} value = accuracy
+    accuracy = desired relative error in forces
   {pppm/tip4p/omp} value = accuracy
     accuracy = desired relative error in forces
   {pppm/stagger} value = accuracy
diff -Naur lammps-19May17/doc/src/lammps.book lammps-20Jun17/doc/src/lammps.book
--- lammps-19May17/doc/src/lammps.book	2017-05-18 11:16:39.000000000 -0600
+++ lammps-20Jun17/doc/src/lammps.book	2017-06-15 11:13:46.229555000 -0600
@@ -301,6 +301,7 @@
 compute_chunk_atom.html
 compute_cluster_atom.html
 compute_cna_atom.html
+compute_cnp_atom.html
 compute_com.html
 compute_com_chunk.html
 compute_contact_atom.html
@@ -446,7 +447,6 @@
 pair_lj_cubic.html
 pair_lj_expand.html
 pair_lj_long.html
-pair_lj_sf.html
 pair_lj_smooth.html
 pair_lj_smooth_linear.html
 pair_lj_soft.html
diff -Naur lammps-19May17/doc/src/manifolds.txt lammps-20Jun17/doc/src/manifolds.txt
--- lammps-19May17/doc/src/manifolds.txt	2016-09-16 10:20:06.000000000 -0600
+++ lammps-20Jun17/doc/src/manifolds.txt	2017-06-15 09:50:15.051966000 -0600
@@ -24,14 +24,15 @@
 {manifold} @ {parameters} @ {equation} @ {description}
 cylinder @ R @ x^2 + y^2 - R^2 = 0 @ Cylinder along z-axis, axis going through (0,0,0)
 cylinder_dent @ R l a @ x^2 + y^2 - r(z)^2 = 0, r(x) = R if | z | > l, r(z) = R - a*(1 + cos(z/l))/2 otherwise @ A cylinder with a dent around z = 0
-dumbbell @ a A B c @ -( x^2 + y^2 ) * (a^2 - z^2/c^2) * ( 1 + (A*sin(B*z^2))^4) = 0 @ A dumbbell @
+dumbbell @ a A B c @ -( x^2 + y^2 ) + (a^2 - z^2/c^2) * ( 1 + (A*sin(B*z^2))^4) = 0 @ A dumbbell
 ellipsoid @ a  b c @ (x/a)^2 + (y/b)^2 + (z/c)^2 = 0 @ An ellipsoid
+gaussian_bump @ A l rc1 rc2 @ if( x < rc1) -z + A * exp( -x^2 / (2 l^2) ); else if( x < rc2 ) -z + a + b*x + c*x^2 + d*x^3; else z @ A Gaussian bump at x = y = 0, smoothly tapered to a flat plane z = 0.
 plane @ a b c x0 y0 z0 @ a*(x-x0) + b*(y-y0) + c*(z-z0) = 0 @ A plane with normal (a,b,c) going through point (x0,y0,z0)
 plane_wiggle @ a w @ z - a*sin(w*x) = 0 @ A plane with a sinusoidal modulation on z along x.
 sphere @ R @ x^2 + y^2 + z^2 - R^2 = 0 @ A sphere of radius R
 supersphere @ R q @ | x |^q + | y |^q + | z |^q - R^q = 0 @ A supersphere of hyperradius R
-spine @ a, A, B, B2, c @ -(x^2 + y^2)*(a^2 - z^2/f(z)^2)*(1 + (A*sin(g(z)*z^2))^4), f(z) = c if z > 0, 1 otherwise; g(z) = B if z > 0, B2 otherwise  @ An approximation to a dendtritic spine
-spine_two @ a, A, B, B2, c @ -(x^2 + y^2)*(a^2 - z^2/f(z)^2)*(1 + (A*sin(g(z)*z^2))^2), f(z) = c if z > 0, 1 otherwise; g(z) = B if z > 0, B2 otherwise  @ Another approximation to a dendtritic spine
+spine @ a, A, B, B2, c @ -(x^2 + y^2) + (a^2 - z^2/f(z)^2)*(1 + (A*sin(g(z)*z^2))^4), f(z) = c if z > 0, 1 otherwise; g(z) = B if z > 0, B2 otherwise  @ An approximation to a dendtritic spine
+spine_two @ a, A, B, B2, c @ -(x^2 + y^2) + (a^2 - z^2/f(z)^2)*(1 + (A*sin(g(z)*z^2))^2), f(z) = c if z > 0, 1 otherwise; g(z) = B if z > 0, B2 otherwise  @ Another approximation to a dendtritic spine
 thylakoid @ wB LB lB @ Various, see "(Paquay)"_#Paquay1 @ A model grana thylakoid consisting of two block-like compartments connected by a bridge of width wB, length LB and taper length lB
 torus @ R r  @  (R - sqrt( x^2 + y^2 ) )^2 + z^2 - r^2  @ A torus with large radius R and small radius r, centered on (0,0,0) :tb(s=@)
 
diff -Naur lammps-19May17/doc/src/neb.txt lammps-20Jun17/doc/src/neb.txt
--- lammps-19May17/doc/src/neb.txt	2017-03-17 16:54:51.000000000 -0600
+++ lammps-20Jun17/doc/src/neb.txt	2017-06-15 09:50:15.051966000 -0600
@@ -10,28 +10,31 @@
 
 [Syntax:]
 
-neb etol ftol N1 N2 Nevery file-style arg :pre
+neb etol ftol N1 N2 Nevery file-style arg keyword :pre
 
 etol = stopping tolerance for energy (energy units) :ulb,l
 ftol = stopping tolerance for force (force units) :l
 N1 = max # of iterations (timesteps) to run initial NEB :l
 N2 = max # of iterations (timesteps) to run barrier-climbing NEB :l
 Nevery = print replica energies and reaction coordinates every this many timesteps :l
-file-style= {final} or {each} or {none} :l
+file-style = {final} or {each} or {none} :l
   {final} arg = filename
     filename = file with initial coords for final replica
-      coords for intermediate replicas are linearly interpolated between first and last replica
+      coords for intermediate replicas are linearly interpolated
+      between first and last replica
   {each} arg = filename
-    filename = unique filename for each replica (except first) with its initial coords
-  {none} arg = no argument
-    all replicas assumed to already have their initial coords :pre
+    filename = unique filename for each replica (except first)
+      with its initial coords
+  {none} arg = no argument all replicas assumed to already have
+      their initial coords :pre
+keyword = {verbose}
 :ule
 
 [Examples:]
 
 neb 0.1 0.0 1000 500 50 final coords.final
 neb 0.0 0.001 1000 500 50 each coords.initial.$i
-neb 0.0 0.001 1000 500 50 none :pre
+neb 0.0 0.001 1000 500 50 none verbose :pre
 
 [Description:]
 
@@ -43,8 +46,8 @@
 of the energy barrier associated with a transition state, e.g. for an
 atom to perform a diffusive hop from one energy basin to another in a
 coordinated fashion with its neighbors.  The implementation in LAMMPS
-follows the discussion in these 3 papers: "(HenkelmanA)"_#HenkelmanA,
-"(HenkelmanB)"_#HenkelmanB, and "(Nakano)"_#Nakano3.
+follows the discussion in these 4 papers: "(HenkelmanA)"_#HenkelmanA,
+"(HenkelmanB)"_#HenkelmanB, "(Nakano)"_#Nakano3 and "(Maras)"_#Maras2.
 
 Each replica runs on a partition of one or more processors.  Processor
 partitions are defined at run-time using the -partition command-line
@@ -70,18 +73,17 @@
 potentials, and the starting configuration when the neb command is
 issued should be the same for every replica.
 
-In a NEB calculation each atom in a replica is connected to the same
-atom in adjacent replicas by springs, which induce inter-replica
-forces.  These forces are imposed by the "fix neb"_fix_neb.html
-command, which must be used in conjunction with the neb command.  The
-group used to define the fix neb command defines the NEB atoms which
-are the only ones that inter-replica springs are applied to.  If the
-group does not include all atoms, then non-NEB atoms have no
-inter-replica springs and the forces they feel and their motion is
-computed in the usual way due only to other atoms within their
-replica.  Conceptually, the non-NEB atoms provide a background force
-field for the NEB atoms.  They can be allowed to move during the NEB
-minimization procedure (which will typically induce different
+In a NEB calculation each replica is connected to other replicas by
+inter-replica nudging forces.  These forces are imposed by the "fix
+neb"_fix_neb.html command, which must be used in conjunction with the
+neb command.  The group used to define the fix neb command defines the
+NEB atoms which are the only ones that inter-replica springs are
+applied to.  If the group does not include all atoms, then non-NEB
+atoms have no inter-replica springs and the forces they feel and their
+motion is computed in the usual way due only to other atoms within
+their replica.  Conceptually, the non-NEB atoms provide a background
+force field for the NEB atoms.  They can be allowed to move during the
+NEB minimization procedure (which will typically induce different
 coordinates for non-NEB atoms in different replicas), or held fixed
 using other LAMMPS commands such as "fix setforce"_fix_setforce.html.
 Note that the "partition"_partition.html command can be used to invoke
@@ -93,33 +95,18 @@
 discussed below.  Only atoms whose initial coordinates should differ
 from the current configuration need be specified.
 
-Conceptually, the initial configuration for the first replica should
-be a state with all the atoms (NEB and non-NEB) having coordinates on
-one side of the energy barrier.  A perfect energy minimum is not
-required, since atoms in the first replica experience no spring forces
-from the 2nd replica.  Thus the damped dynamics minimization will
-drive the first replica to an energy minimum if it is not already
-there.  However, you will typically get better convergence if the
-initial state is already at a minimum.  For example, for a system with
-a free surface, the surface should be fully relaxed before attempting
-a NEB calculation.
-
-Likewise, the initial configuration of the final replica should be a
-state with all the atoms (NEB and non-NEB) on the other side of the
-energy barrier.  Again, a perfect energy minimum is not required,
-since the atoms in the last replica also experience no spring forces
-from the next-to-last replica, and thus the damped dynamics
-minimization will drive it to an energy minimum.
+Conceptually, the initial and final configurations for the first
+replica should be states on either side of an energy barrier.
 
 As explained below, the initial configurations of intermediate
 replicas can be atomic coordinates interpolated in a linear fashion
-between the first and last replicas.  This is often adequate state for
+between the first and last replicas.  This is often adequate for
 simple transitions.  For more complex transitions, it may lead to slow
 convergence or even bad results if the minimum energy path (MEP, see
 below) of states over the barrier cannot be correctly converged to
-from such an initial configuration.  In this case, you will want to
-generate initial states for the intermediate replicas that are
-geometrically closer to the MEP and read them in.
+from such an initial path.  In this case, you will want to generate
+initial states for the intermediate replicas that are geometrically
+closer to the MEP and read them in.
 
 :line
 
@@ -135,10 +122,11 @@
 replicas, the 2nd replica will assign a position that is 10% of the
 distance along a line between the starting and final point, and the
 9th replica will assign a position that is 90% of the distance along
-the line.  Note that this procedure to produce consistent coordinates
-across all the replicas, the current coordinates need to be the same
-in all replicas.  LAMMPS does not check for this, but invalid initial
-configurations will likely result if it is not the case.
+the line.  Note that for this procedure to produce consistent
+coordinates across all the replicas, the current coordinates need to
+be the same in all replicas.  LAMMPS does not check for this, but
+invalid initial configurations will likely result if it is not the
+case.
 
 NOTE: The "distance" between the starting and final point is
 calculated in a minimum-image sense for a periodic simulation box.
@@ -150,8 +138,8 @@
 back into the box when the NEB calculation begins.
 
 For a {file-style} setting of {each}, a filename is specified which is
-assumed to be unique to each replica.  This can be done by
-using a variable in the filename, e.g.
+assumed to be unique to each replica.  This can be done by using a
+variable in the filename, e.g.
 
 variable i equal part
 neb 0.0 0.001 1000 500 50 each coords.initial.$i :pre
@@ -198,11 +186,10 @@
 A non-zero {etol} means that the NEB calculation will terminate if the
 energy criterion is met by every replica.  The energies being compared
 to {etol} do not include any contribution from the inter-replica
-forces, since these are non-conservative.  A non-zero {ftol} means
-that the NEB calculation will terminate if the force criterion is met
-by every replica.  The forces being compared to {ftol} include the
-inter-replica forces between an atom and its images in adjacent
-replicas.
+nudging forces, since these are non-conservative.  A non-zero {ftol}
+means that the NEB calculation will terminate if the force criterion
+is met by every replica.  The forces being compared to {ftol} include
+the inter-replica nudging forces.
 
 The maximum number of iterations in each stage is set by {N1} and
 {N2}.  These are effectively timestep counts since each iteration of
@@ -220,27 +207,27 @@
 of {Nevery}.
 
 In the first stage of NEB, the set of replicas should converge toward
-the minimum energy path (MEP) of conformational states that transition
-over the barrier.  The MEP for a barrier is defined as a sequence of
-3N-dimensional states that cross the barrier at its saddle point, each
-of which has a potential energy gradient parallel to the MEP itself.
-The replica states will also be roughly equally spaced along the MEP
-due to the inter-replica spring force added by the "fix
-neb"_fix_neb.html command.
-
-In the second stage of NEB, the replica with the highest energy
-is selected and the inter-replica forces on it are converted to a
-force that drives its atom coordinates to the top or saddle point of
-the barrier, via the barrier-climbing calculation described in
+a minimum energy path (MEP) of conformational states that transition
+over a barrier.  The MEP for a transition is defined as a sequence of
+3N-dimensional states, each of which has a potential energy gradient
+parallel to the MEP itself.  The configuration of highest energy along
+a MEP corresponds to a saddle point.  The replica states will also be
+roughly equally spaced along the MEP due to the inter-replica nugding
+force added by the "fix neb"_fix_neb.html command.
+
+In the second stage of NEB, the replica with the highest energy is
+selected and the inter-replica forces on it are converted to a force
+that drives its atom coordinates to the top or saddle point of the
+barrier, via the barrier-climbing calculation described in
 "(HenkelmanB)"_#HenkelmanB.  As before, the other replicas rearrange
 themselves along the MEP so as to be roughly equally spaced.
 
 When both stages are complete, if the NEB calculation was successful,
-one of the replicas should be an atomic configuration at the top or
-saddle point of the barrier, the potential energies for the set of
-replicas should represent the energy profile of the barrier along the
-MEP, and the configurations of the replicas should be a sequence of
-configurations along the MEP.
+the configurations of the replicas should be along (close to) the MEP
+and the replica with the highest energy should be an atomic
+configuration at (close to) the saddle point of the transition. The
+potential energies for the set of replicas represents the energy
+profile of the transition along the MEP.
 
 :line
 
@@ -284,9 +271,9 @@
 ...
 IDN xN yN zN :pre
 
-The fields are the atom ID, followed by the x,y,z coordinates.
-The lines can be listed in any order.  Additional trailing information
-on the line is OK, such as a comment.
+The fields are the atom ID, followed by the x,y,z coordinates.  The
+lines can be listed in any order.  Additional trailing information on
+the line is OK, such as a comment.
 
 Note that for a typical NEB calculation you do not need to specify
 initial coordinates for very many atoms to produce differing starting
@@ -310,38 +297,54 @@
 contains a line of output, printed once every {Nevery} timesteps.  It
 contains the timestep, the maximum force per replica, the maximum
 force per atom (in any replica), potential gradients in the initial,
-final, and climbing replicas, the forward and backward energy barriers,
-the total reaction coordinate (RDT), and the normalized reaction
-coordinate and potential energy of each replica.
-
-The "maximum force per replica" is
-the two-norm of the 3N-length force vector for the atoms in each
-replica, maximized across replicas, which is what the {ftol} setting
-is checking against.  In this case, N is all the atoms in each
-replica.  The "maximum force per atom" is the maximum force component
-of any atom in any replica.  The potential gradients are the two-norm
-of the 3N-length force vector solely due to the interaction potential i.e.
-without adding in inter-replica forces. Note that inter-replica forces
-are zero in the initial and final replicas, and only affect
-the direction in the climbing replica. For this reason, the "maximum
-force per replica" is often equal to the potential gradient in the
-climbing replica. In the first stage of NEB, there is no climbing
-replica, and so the potential gradient in the highest energy replica
-is reported, since this replica will become the climbing replica
-in the second stage of NEB.
-
-The "reaction coordinate" (RD) for each
-replica is the two-norm of the 3N-length vector of distances between
-its atoms and the preceding replica's atoms, added to the RD of the
-preceding replica. The RD of the first replica RD1 = 0.0;
-the RD of the final replica RDN = RDT, the total reaction coordinate.
-The normalized RDs are divided by RDT,
-so that they form a monotonically increasing sequence
-from zero to one. When computing RD, N only includes the atoms
-being operated on by the fix neb command.
-
-The forward (reverse) energy barrier is the potential energy of the highest
-replica minus the energy of the first (last) replica.
+final, and climbing replicas, the forward and backward energy
+barriers, the total reaction coordinate (RDT), and the normalized
+reaction coordinate and potential energy of each replica.
+
+The "maximum force per replica" is the two-norm of the 3N-length force
+vector for the atoms in each replica, maximized across replicas, which
+is what the {ftol} setting is checking against.  In this case, N is
+all the atoms in each replica.  The "maximum force per atom" is the
+maximum force component of any atom in any replica.  The potential
+gradients are the two-norm of the 3N-length force vector solely due to
+the interaction potential i.e.  without adding in inter-replica
+forces.
+
+The "reaction coordinate" (RD) for each replica is the two-norm of the
+3N-length vector of distances between its atoms and the preceding
+replica's atoms, added to the RD of the preceding replica. The RD of
+the first replica RD1 = 0.0; the RD of the final replica RDN = RDT,
+the total reaction coordinate.  The normalized RDs are divided by RDT,
+so that they form a monotonically increasing sequence from zero to
+one. When computing RD, N only includes the atoms being operated on by
+the fix neb command.
+
+The forward (reverse) energy barrier is the potential energy of the
+highest replica minus the energy of the first (last) replica.
+
+Supplementary informations for all replicas can be printed out to the
+screen and master log.lammps file by adding the verbose keyword. These
+informations include the following.  The "path angle" (pathangle) for
+the replica i which is the angle between the 3N-length vectors (Ri-1 -
+Ri) and (Ri+1 - Ri) (where Ri is the atomic coordinates of replica
+i). A "path angle" of 180 indicates that replicas i-1, i and i+1 are
+aligned.  "angletangrad" is the angle between the 3N-length tangent
+vector and the 3N-length force vector at image i. The tangent vector
+is calculated as in "(HenkelmanA)"_#HenkelmanA for all intermediate
+replicas and at R2 - R1 and RM - RM-1 for the first and last replica,
+respectively.  "anglegrad" is the angle between the 3N-length energy
+gradient vector of replica i and that of replica i+1. It is not
+defined for the final replica and reads nan.  gradV is the norm of the
+energy gradient of image i.  ReplicaForce is the two-norm of the
+3N-length force vector (including nudging forces) for replica i.
+MaxAtomForce is the maximum force component of any atom in replica i.
+
+When a NEB calculation does not converge properly, these suplementary
+informations can help understanding what is going wrong. For instance
+when the path angle becomes accute the definition of tangent used in
+the NEB calculation is questionable and the NEB cannot may diverge
+"(Maras)"_#Maras2.
+ 
 
 When running on multiple partitions, LAMMPS produces additional log
 files for each partition, e.g. log.lammps.0, log.lammps.1, etc.  For a
@@ -396,12 +399,16 @@
 package.  See the "Making LAMMPS"_Section_start.html#start_3 section
 for more info on packages.
 
+:line
+
 [Related commands:]
 
-"prd"_prd.html, "temper"_temper.html, "fix
-langevin"_fix_langevin.html, "fix viscous"_fix_viscous.html
+"prd"_prd.html, "temper"_temper.html, "fix langevin"_fix_langevin.html,
+"fix viscous"_fix_viscous.html
 
-[Default:] none
+[Default:]
+
+none
 
 :line
 
@@ -414,3 +421,7 @@
 
 :link(Nakano3)
 [(Nakano)] Nakano, Comp Phys Comm, 178, 280-289 (2008).
+
+:link(Maras2)
+[(Maras)] Maras, Trushin, Stukowski, Ala-Nissila, Jonsson,
+Comp Phys Comm, 205, 13-21 (2016)
diff -Naur lammps-19May17/doc/src/package.txt lammps-20Jun17/doc/src/package.txt
--- lammps-19May17/doc/src/package.txt	2017-03-15 13:13:22.000000000 -0600
+++ lammps-20Jun17/doc/src/package.txt	2017-05-30 13:33:36.571988000 -0600
@@ -574,9 +574,9 @@
 command in your input script or or via the "-pk intel" "command-line
 switch"_Section_start.html#start_7.
 
-For the KOKKOS package, the option defaults neigh = full, neigh/qeq
- = full, newton = off, binsize = 0.0, and comm = device.  These settings
- are made automatically by the required "-k on" "command-line
+For the KOKKOS package, the option defaults neigh = full,
+neigh/qeq = full, newton = off, binsize = 0.0, and comm = device.
+These settings are made automatically by the required "-k on" "command-line
 switch"_Section_start.html#start_7.  You can change them bu using the
 package kokkos command in your input script or via the "-pk kokkos"
 "command-line switch"_Section_start.html#start_7.
diff -Naur lammps-19May17/doc/src/pair_lj_long.txt lammps-20Jun17/doc/src/pair_lj_long.txt
--- lammps-19May17/doc/src/pair_lj_long.txt	2017-03-17 16:54:51.000000000 -0600
+++ lammps-20Jun17/doc/src/pair_lj_long.txt	2017-06-16 16:48:35.900034000 -0600
@@ -7,6 +7,7 @@
 :line
 
 pair_style lj/long/coul/long command :h3
+pair_style lj/long/coul/long/intel command :h3
 pair_style lj/long/coul/long/omp command :h3
 pair_style lj/long/coul/long/opt command :h3
 pair_style lj/long/tip4p/long command :h3
diff -Naur lammps-19May17/doc/src/pair_lj_sf.txt lammps-20Jun17/doc/src/pair_lj_sf.txt
--- lammps-19May17/doc/src/pair_lj_sf.txt	2016-09-16 10:20:06.000000000 -0600
+++ lammps-20Jun17/doc/src/pair_lj_sf.txt	1969-12-31 17:00:00.000000000 -0700
@@ -1,114 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Section_commands.html#comm)
-
-:line
-
-pair_style lj/sf command :h3
-pair_style lj/sf/omp command :h3
-
-[Syntax:]
-
-pair_style lj/sf cutoff :pre
-
-cutoff = global cutoff for Lennard-Jones interactions (distance units) :ul
-
-[Examples:]
-
-pair_style lj/sf 2.5
-pair_coeff * * 1.0 1.0
-pair_coeff 1 1 1.0 1.0 3.0 :pre
-
-[Description:]
-
-Style {lj/sf} computes a truncated and force-shifted LJ interaction
-(Shifted Force Lennard-Jones), so that both the potential and the
-force go continuously to zero at the cutoff "(Toxvaerd)"_#Toxvaerd:
-
-:c,image(Eqs/pair_lj_sf.jpg)
-
-The following coefficients must be defined for each pair of atoms
-types via the "pair_coeff"_pair_coeff.html command as in the examples
-above, or in the data file or restart files read by the
-"read_data"_read_data.html or "read_restart"_read_restart.html
-commands, or by mixing as described below:
-
-epsilon (energy units)
-sigma (distance units)
-cutoff (distance units) :ul
-
-The last coefficient is optional. If not specified, the global
-LJ cutoff specified in the pair_style command is used.
-
-:line
-
-Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
-functionally the same as the corresponding style without the suffix.
-They have been optimized to run faster, depending on your available
-hardware, as discussed in "Section 5"_Section_accelerate.html
-of the manual.  The accelerated styles take the same arguments and
-should produce the same results, except for round-off and precision
-issues.
-
-These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
-USER-OMP and OPT packages, respectively.  They are only enabled if
-LAMMPS was built with those packages.  See the "Making
-LAMMPS"_Section_start.html#start_3 section for more info.
-
-You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the "-suffix command-line
-switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
-use the "suffix"_suffix.html command in your input script.
-
-See "Section 5"_Section_accelerate.html of the manual for
-more instructions on how to use the accelerated styles effectively.
-
-:line
-
-[Mixing, shift, table, tail correction, restart, rRESPA info]:
-
-For atom type pairs I,J and I != J, the epsilon and sigma
-coefficients and cutoff distance for this pair style can be mixed.
-Rin is a cutoff value and is mixed like the cutoff. The
-default mix value is {geometric}.  See the "pair_modify" command for
-details.
-
-The "pair_modify"_pair_modify.html shift option is not relevant for
-this pair style, since the pair interaction goes to 0.0 at the cutoff.
-
-The "pair_modify"_pair_modify.html table option is not relevant
-for this pair style.
-
-This pair style does not support the "pair_modify"_pair_modify.html
-tail option for adding long-range tail corrections to energy and
-pressure, since the energy of the pair interaction is smoothed to 0.0
-at the cutoff.
-
-This pair style writes its information to "binary restart
-files"_restart.html, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-
-This pair style can only be used via the {pair} keyword of the
-"run_style respa"_run_style.html command.  It does not support the
-{inner}, {middle}, {outer} keywords.
-
-:line
-
-[Restrictions:]
-
-This pair style is part of the USER-MISC package.  It is only enabled
-if LAMMPS was built with that package.  See the "Making
-LAMMPS"_Section_start.html#start_3 section for more info.
-
-[Related commands:]
-
-"pair_coeff"_pair_coeff.html
-
-[Default:] none
-
-:line
-
-:link(Toxvaerd)
-[(Toxvaerd)] Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011).
diff -Naur lammps-19May17/doc/src/pair_lj_smooth_linear.txt lammps-20Jun17/doc/src/pair_lj_smooth_linear.txt
--- lammps-19May17/doc/src/pair_lj_smooth_linear.txt	2016-10-06 12:59:16.000000000 -0600
+++ lammps-20Jun17/doc/src/pair_lj_smooth_linear.txt	2017-06-20 07:46:34.290563000 -0600
@@ -11,26 +11,26 @@
 
 [Syntax:]
 
-pair_style lj/smooth/linear Rc :pre
+pair_style lj/smooth/linear cutoff :pre
 
-Rc = cutoff for lj/smooth/linear interactions (distance units) :ul
+cutoff = global cutoff for Lennard-Jones interactions (distance units) :ul
 
 [Examples:]
 
-pair_style lj/smooth/linear 5.456108274435118
-pair_coeff * * 0.7242785984051078 2.598146797350056
-pair_coeff 1 1 20.0 1.3 9.0 :pre
+pair_style lj/smooth/linear 2.5
+pair_coeff * * 1.0 1.0
+pair_coeff 1 1 0.3 3.0 9.0 :pre
 
 [Description:]
 
-Style {lj/smooth/linear} computes a LJ interaction that combines the
-standard 12/6 Lennard-Jones function and subtracts a linear term that
-includes the cutoff distance Rc, as in this formula:
+Style {lj/smooth/linear} computes a truncated and force-shifted LJ
+interaction (aka Shifted Force Lennard-Jones) that combines the
+standard 12/6 Lennard-Jones function and subtracts a linear term based
+on the cutoff distance, so that both, the potential and the force, go
+continuously to zero at the cutoff Rc "(Toxvaerd)"_#Toxvaerd:
 
 :c,image(Eqs/pair_lj_smooth_linear.jpg)
 
-At the cutoff Rc, the energy and force (its 1st derivative) will be 0.0.
-
 The following coefficients must be defined for each pair of atoms
 types via the "pair_coeff"_pair_coeff.html command as in the examples
 above, or in the data file or restart files read by the
@@ -41,8 +41,8 @@
 sigma (distance units)
 cutoff (distance units) :ul
 
-The last coefficient is optional.  If not specified, the global value
-for Rc is used.
+The last coefficient is optional. If not specified, the global
+LJ cutoff specified in the pair_style command is used.
 
 :line
 
@@ -76,10 +76,11 @@
 See the "pair_modify" command for details.
 
 This pair style does not support the "pair_modify"_pair_modify.html
-shift option for the energy of the pair interaction.
+shift option for the energy of the pair interaction, since it goes
+to 0.0 at the cutoff by construction.
 
-The "pair_modify"_pair_modify.html table option is not relevant for
-this pair style.
+The "pair_modify"_pair_modify.html table option is not relevant
+for this pair style.
 
 This pair style does not support the "pair_modify"_pair_modify.html
 tail option for adding long-range tail corrections to energy and
@@ -103,3 +104,8 @@
 "pair_coeff"_pair_coeff.html, "pair lj/smooth"_pair_lj_smooth.html
 
 [Default:] none
+
+:line
+
+:link(Toxvaerd)
+[(Toxvaerd)] Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011).
diff -Naur lammps-19May17/doc/src/pair_morse.txt lammps-20Jun17/doc/src/pair_morse.txt
--- lammps-19May17/doc/src/pair_morse.txt	2017-03-07 09:48:20.000000000 -0700
+++ lammps-20Jun17/doc/src/pair_morse.txt	2017-05-30 13:33:36.571988000 -0600
@@ -26,7 +26,7 @@
  {morse/smooth/linear} args = cutoff
    cutoff = global cutoff for Morse interactions (distance units)
  {morse/soft} args = n lf cutoff
-   n = soft-core parameter
+   n       = soft-core parameter
    lf      = transformation range is lf < lambda < 1
    cutoff  = global cutoff for Morse interactions (distance units)
 :pre
@@ -36,7 +36,7 @@
 pair_style morse 2.5
 pair_style morse/smooth/linear 2.5
 pair_coeff * * 100.0 2.0 1.5
-pair_coeff 1 1 100.0 2.0 1.5 3.0
+pair_coeff 1 1 100.0 2.0 1.5 3.0 :pre
 
 pair_style morse/soft 4 0.9 10.0
 pair_coeff * * 100.0 2.0 1.5 1.0
diff -Naur lammps-19May17/doc/src/pair_python.txt lammps-20Jun17/doc/src/pair_python.txt
--- lammps-19May17/doc/src/pair_python.txt	2017-05-19 07:29:02.000000000 -0600
+++ lammps-20Jun17/doc/src/pair_python.txt	2017-05-30 13:33:36.571988000 -0600
@@ -74,7 +74,7 @@
 The python potential file has to start with the following code:
 
 from __future__ import print_function
-
+#
 class LAMMPSPairPotential(object):
     def __init__(self):
         self.pmap=dict()
@@ -163,9 +163,10 @@
 
 Note that it is strongly recommended to try to [delete] the potential
 table file before generating it. Since the {pair_write} command will
-always append to a table file, which pair style table will use the
-first match. Thus when changing the potential function in the python
-class, the table pair style will still read the old variant.
+always [append] to a table file, while pair style table will use the
+[first match]. Thus when changing the potential function in the python
+class, the table pair style will still read the old variant unless the
+table file is first deleted.
 
 After switching the pair style to {table}, the potential tables need
 to be assigned to the LAMMPS atom types like this:
diff -Naur lammps-19May17/doc/src/pair_reaxc.txt lammps-20Jun17/doc/src/pair_reaxc.txt
--- lammps-19May17/doc/src/pair_reaxc.txt	2017-05-03 09:11:46.000000000 -0600
+++ lammps-20Jun17/doc/src/pair_reaxc.txt	2017-06-15 09:50:15.051966000 -0600
@@ -8,6 +8,7 @@
 
 pair_style reax/c command :h3
 pair_style reax/c/kk command :h3
+pair_style reax/c/omp command :h3
 
 [Syntax:]
 
diff -Naur lammps-19May17/doc/src/pair_snap.txt lammps-20Jun17/doc/src/pair_snap.txt
--- lammps-19May17/doc/src/pair_snap.txt	2017-03-22 22:07:18.000000000 -0600
+++ lammps-20Jun17/doc/src/pair_snap.txt	2017-05-30 13:33:36.571988000 -0600
@@ -10,7 +10,8 @@
 
 [Syntax:]
 
-pair_style snap :pre
+pair_style snap
+:pre
 
 [Examples:]
 
@@ -19,11 +20,11 @@
 
 [Description:]
 
-Style {snap} computes interactions
+Pair style {snap} computes interactions
 using the spectral neighbor analysis potential (SNAP)
 "(Thompson)"_#Thompson20142. Like the GAP framework of Bartok et al.
 "(Bartok2010)"_#Bartok20102, "(Bartok2013)"_#Bartok2013
-it uses bispectrum components
+which uses bispectrum components
 to characterize the local neighborhood of each atom
 in a very general way. The mathematical definition of the
 bispectrum calculation used by SNAP is identical
@@ -139,10 +140,15 @@
 {rmin0} = 0.0
 {diagonalstyle} = 3
 {switchflag} = 0
-{bzeroflag} = 1 :ul
+{bzeroflag} = 1
+{quadraticflag} = 1 :ul
 
-Detailed definitions of these keywords are given on the "compute
+Detailed definitions for all the keywords are given on the "compute
 sna/atom"_compute_sna_atom.html doc page.
+If {quadraticflag} is set to 1, then the SNAP energy expression includes the quadratic term,
+0.5*B^t.alpha.B, where alpha is a symmetric {K} by {K} matrix.
+The SNAP element file should contain {K}({K}+1)/2 additional coefficients
+for each element, the upper-triangular elements of alpha.
 
 :line
 
diff -Naur lammps-19May17/doc/src/pair_vashishta.txt lammps-20Jun17/doc/src/pair_vashishta.txt
--- lammps-19May17/doc/src/pair_vashishta.txt	2016-11-17 16:10:42.000000000 -0700
+++ lammps-20Jun17/doc/src/pair_vashishta.txt	2017-06-15 09:50:15.051966000 -0600
@@ -7,6 +7,7 @@
 :line
 
 pair_style vashishta command :h3
+pair_style vashishta/gpu command :h3
 pair_style vashishta/omp command :h3
 pair_style vashishta/kk command :h3
 pair_style vashishta/table command :h3
diff -Naur lammps-19May17/doc/src/pair_zero.txt lammps-20Jun17/doc/src/pair_zero.txt
--- lammps-19May17/doc/src/pair_zero.txt	2016-05-09 11:22:38.000000000 -0600
+++ lammps-20Jun17/doc/src/pair_zero.txt	2017-05-30 13:33:36.571988000 -0600
@@ -14,7 +14,7 @@
 
 zero = style name of this pair style
 cutoff = global cutoff (distance units)
-nocoeff = ignore all pair_coeff parameters (optional) :l
+nocoeff = ignore all pair_coeff parameters (optional) :ul
 
 [Examples:]
 
diff -Naur lammps-19May17/doc/src/pairs.txt lammps-20Jun17/doc/src/pairs.txt
--- lammps-19May17/doc/src/pairs.txt	2017-05-18 11:16:39.000000000 -0600
+++ lammps-20Jun17/doc/src/pairs.txt	2017-06-15 11:13:46.229555000 -0600
@@ -49,7 +49,6 @@
    pair_lj_cubic
    pair_lj_expand
    pair_lj_long
-   pair_lj_sf
    pair_lj_smooth
    pair_lj_smooth_linear
    pair_lj_soft
diff -Naur lammps-19May17/doc/src/set.txt lammps-20Jun17/doc/src/set.txt
--- lammps-19May17/doc/src/set.txt	2017-03-20 10:34:35.000000000 -0600
+++ lammps-20Jun17/doc/src/set.txt	2017-06-15 11:13:46.229555000 -0600
@@ -80,6 +80,7 @@
     value can be an atom-style variable (see below)
   {image} nx ny nz
     nx,ny,nz = which periodic image of the simulation box the atom is in
+    any of nx,ny,nz can be an atom-style variable (see below)
   {bond} value = bond type for all bonds between selected atoms
   {angle} value = angle type for all angles between selected atoms
   {dihedral} value = dihedral type for all dihedrals between selected atoms
@@ -363,9 +364,8 @@
 LAMMPS updates these flags as atoms cross periodic boundaries during
 the simulation.  The flags can be output with atom snapshots via the
 "dump"_dump.html command.  If a value of NULL is specified for any of
-nx,ny,nz, then the current image value for that dimension is
-unchanged.  For non-periodic dimensions only a value of 0 can be
-specified.  This keyword does not allow use of atom-style variables.
+nx,ny,nz, then the current image value for that dimension is unchanged.
+For non-periodic dimensions only a value of 0 can be specified.
 This command can be useful after a system has been equilibrated and
 atoms have diffused one or more box lengths in various directions.
 This command can then reset the image values for atoms so that they
diff -Naur lammps-19May17/doc/src/special_bonds.txt lammps-20Jun17/doc/src/special_bonds.txt
--- lammps-19May17/doc/src/special_bonds.txt	2016-10-06 12:59:16.000000000 -0600
+++ lammps-20Jun17/doc/src/special_bonds.txt	2017-06-15 11:13:46.229555000 -0600
@@ -65,7 +65,13 @@
 potentials, though such bonds may exist elsewhere in your system,
 e.g. when using the "pair_style hybrid"_pair_hybrid.html command.
 Thus LAMMPS ignores special_bonds settings when manybody potentials
-are calculated.
+are calculated.  Please note, that the existence of explicit bonds
+for atoms that are described by a manybody potential will alter the
+neigborlist and thus can render the computation of those interactions
+invalid, since those pairs are not only used to determine direct
+pairwise interactions but also neighbors of neighbors and more.
+The recommended course of action is to remove such bonds, or - if
+that is not possible - use a special bonds setting of 1.0 1.0 1.0.
 
 NOTE: Unlike some commands in LAMMPS, you cannot use this command
 multiple times in an incremental fashion: e.g. to first set the LJ
diff -Naur lammps-19May17/doc/src/tutorial_pylammps.txt lammps-20Jun17/doc/src/tutorial_pylammps.txt
--- lammps-19May17/doc/src/tutorial_pylammps.txt	2017-05-08 08:31:54.000000000 -0600
+++ lammps-20Jun17/doc/src/tutorial_pylammps.txt	2017-05-30 13:33:36.571988000 -0600
@@ -10,6 +10,7 @@
 
 <!-- RST
 .. contents::
+
 END_RST -->
 
 Overview :h2
diff -Naur lammps-19May17/examples/COUPLE/simple/simple.cpp lammps-20Jun17/examples/COUPLE/simple/simple.cpp
--- lammps-19May17/examples/COUPLE/simple/simple.cpp	2016-10-26 16:24:31.000000000 -0600
+++ lammps-20Jun17/examples/COUPLE/simple/simple.cpp	2017-05-30 10:19:06.560783000 -0600
@@ -153,7 +153,7 @@
     for (int i = 0; i < natoms; i++) type[i] = 1;
 
     lmp->input->one("delete_atoms group all");
-    lammps_create_atoms(lmp,natoms,NULL,type,x,v);
+    lammps_create_atoms(lmp,natoms,NULL,type,x,v,NULL,0);
     lmp->input->one("run 10");
   }
 
diff -Naur lammps-19May17/examples/USER/cgdna/util/generate.py lammps-20Jun17/examples/USER/cgdna/util/generate.py
--- lammps-19May17/examples/USER/cgdna/util/generate.py	2017-03-15 13:13:22.000000000 -0600
+++ lammps-20Jun17/examples/USER/cgdna/util/generate.py	2017-06-15 09:50:15.051966000 -0600
@@ -14,7 +14,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+   Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
 ------------------------------------------------------------------------- */
 """
 
diff -Naur lammps-19May17/examples/USER/misc/cnp/Cu_Mishin1.eam lammps-20Jun17/examples/USER/misc/cnp/Cu_Mishin1.eam
--- lammps-19May17/examples/USER/misc/cnp/Cu_Mishin1.eam	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/USER/misc/cnp/Cu_Mishin1.eam	2017-06-15 09:50:44.449853000 -0600
@@ -0,0 +1,30009 @@
+#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#
+# Mishin Cu EAM1 PRB(2001)63:224106
+# Implemented by G. Ziegenhain (2007) gerolf@ziegenhain.com 
+1 Cu
+10001 0.00016401626143851118 10001 0.00089991000899910004 5.50678999999999962967
+1 63.54999999999999715783 3.61500000000000021316 FCC
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diff -Naur lammps-19May17/examples/USER/misc/cnp/in.cnp lammps-20Jun17/examples/USER/misc/cnp/in.cnp
--- lammps-19May17/examples/USER/misc/cnp/in.cnp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/USER/misc/cnp/in.cnp	2017-06-15 09:50:44.449853000 -0600
@@ -0,0 +1,51 @@
+# Generation and relaxation of a partial dislocation in Cu perfect FCC crystal
+
+# Initialization
+units           metal
+boundary        p p p
+atom_style      atomic
+
+# create simulation box and system
+lattice         fcc 3.615  origin 0.01 0.01 0.01 orient x -1 -1 2 orient y 1 1 1 orient z -1 1 0 
+region          mdbox  block 0 3 0.0 14.0 0 84 units lattice
+region          system block 0 3 1.1 13.1 0 84 units lattice
+create_box      2 mdbox
+create_atoms    1 region system
+
+# Define atoms mass and force field
+mass            *  63.54                     
+pair_style      eam/alloy
+pair_coeff      * * Cu_Mishin1.eam Cu Cu
+
+# Delete a plane of atoms along the z direction to generate a partial dislocation
+region          dislocation_atoms block 0 3 7 14 41.9 42.1 units lattice
+delete_atoms    region dislocation_atoms
+region          quarter_up block 0 3 7 11 0 84 units lattice
+group           middle region quarter_up
+
+# specify simulation parameters
+timestep        0.004
+
+# Relax configuration using conjugate gradient
+#min_style cg
+#minimize 1.0e-4 1.0e-6 100 1000
+
+# Setup calculations 
+compute         1 all cnp/atom 3.086
+compute         2 all cna/atom 3.086
+compute         3 all centro/atom fcc
+compute         4 all coord/atom cutoff 3.086
+dump            1 all custom 100 dump.lammpstrj id type xu yu zu c_1 c_2 c_3 c_4 
+
+### Set up thermo display
+thermo          10
+thermo_style    custom step atoms temp press pe ke etotal
+
+# Relax the system performing a langevin dynamics (freeze motion along y 111 direction)
+fix             1 all nve
+fix             2 all langevin 50 1 0.1 699483
+fix             3 all setforce NULL 0.0 NULL
+fix             4 middle setforce 0.0  0.0 0.0
+run             100
+unfix           4
+run             200
diff -Naur lammps-19May17/examples/USER/misc/cnp/log.31May17.cnp.g++.4 lammps-20Jun17/examples/USER/misc/cnp/log.31May17.cnp.g++.4
--- lammps-19May17/examples/USER/misc/cnp/log.31May17.cnp.g++.4	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/USER/misc/cnp/log.31May17.cnp.g++.4	2017-06-15 09:50:44.449853000 -0600
@@ -0,0 +1,185 @@
+LAMMPS (19 May 2017)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
+  using 1 OpenMP thread(s) per MPI task
+# Generation and relaxation of a partial dislocation in Cu perfect FCC crystal
+
+# Initialization
+units           metal
+boundary        p p p
+atom_style      atomic
+
+# create simulation box and system
+lattice         fcc 3.615  origin 0.01 0.01 0.01 orient x -1 -1 2 orient y 1 1 1 orient z -1 1 0
+Lattice spacing in x,y,z = 5.90327 6.26136 5.11238
+region          mdbox  block 0 3 0.0 14.0 0 84 units lattice
+region          system block 0 3 1.1 13.1 0 84 units lattice
+create_box      2 mdbox
+Created orthogonal box = (0 0 0) to (17.7098 87.6591 429.44)
+  1 by 1 by 4 MPI processor grid
+create_atoms    1 region system
+Created 48384 atoms
+
+# Define atoms mass and force field
+mass            *  63.54
+pair_style      eam/alloy
+pair_coeff      * * Cu_Mishin1.eam Cu Cu
+
+# Delete a plane of atoms along the z direction to generate a partial dislocation
+region          dislocation_atoms block 0 3 7 14 41.9 42.1 units lattice
+delete_atoms    region dislocation_atoms
+Deleted 76 atoms, new total = 48308
+region          quarter_up block 0 3 7 11 0 84 units lattice
+group           middle region quarter_up
+16080 atoms in group middle
+
+# specify simulation parameters
+timestep        0.004
+
+# Relax configuration using conjugate gradient
+#min_style cg
+#minimize 1.0e-4 1.0e-6 100 1000
+
+# Setup calculations
+compute         1 all cnp/atom 3.086
+compute         2 all cna/atom 3.086
+compute         3 all centro/atom fcc
+compute         4 all coord/atom cutoff 3.086
+dump            1 all custom 100 dump.lammpstrj id type xu yu zu c_1 c_2 c_3 c_4
+
+### Set up thermo display
+thermo          10
+thermo_style    custom step atoms temp press pe ke etotal
+
+# Relax the system performing a langevin dynamics (freeze motion along y 111 direction)
+fix             1 all nve
+fix             2 all langevin 50 1 0.1 699483
+fix             3 all setforce NULL 0.0 NULL
+fix             4 middle setforce 0.0  0.0 0.0
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 7.50679
+  ghost atom cutoff = 7.50679
+  binsize = 3.75339, bins = 5 24 115
+  5 neighbor lists, perpetual/occasional/extra = 1 4 0
+  (1) pair eam/alloy, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute cnp/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (3) compute cna/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (4) compute centro/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (5) compute coord/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 45.41 | 45.41 | 45.41 Mbytes
+Step Atoms Temp Press PotEng KinEng TotEng 
+       0    48308            0   -3388.0911   -169746.07            0   -169746.07 
+      10    48308      7.35092   -3091.0864   -169715.96    45.900393   -169670.05 
+      20    48308    9.9162268   -2822.7045   -169678.51    61.918604   -169616.59 
+      30    48308    12.351316   -2726.7195   -169666.35    77.123716   -169589.23 
+      40    48308    13.302856    -2703.586    -169662.9     83.06529   -169579.83 
+      50    48308    12.782228   -2706.8662   -169662.36    79.814401   -169582.55 
+      60    48308    12.198179   -2772.4206   -169670.02    76.167503   -169593.86 
+      70    48308    10.663322   -2841.3384   -169677.48    66.583595    -169610.9 
+      80    48308    9.1169804   -2932.3896   -169687.85    56.927974   -169630.92 
+      90    48308    7.2905076   -3029.9433   -169699.09    45.523167   -169653.56 
+     100    48308    5.4063635   -3139.4496   -169711.65    33.758252   -169677.89 
+Loop time of 10.9003 on 4 procs for 100 steps with 48308 atoms
+
+Performance: 3.171 ns/day, 7.570 hours/ns, 9.174 timesteps/s
+31.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9.8764     | 9.9587     | 10.021     |   1.6 | 91.36
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.1232     | 0.18385    | 0.26683    |  12.1 |  1.69
+Output  | 0.45385    | 0.45451    | 0.45634    |   0.2 |  4.17
+Modify  | 0.25026    | 0.2537     | 0.25744    |   0.5 |  2.33
+Other   |            | 0.04949    |            |       |  0.45
+
+Nlocal:    12077 ave 12096 max 12020 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Nghost:    14204 ave 14261 max 14109 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Neighs:    814050 ave 818584 max 809212 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+FullNghs:  1.6281e+06 ave 1.63296e+06 max 1.61808e+06 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+
+Total # of neighbors = 6512400
+Ave neighs/atom = 134.81
+Neighbor list builds = 0
+Dangerous builds = 0
+unfix           4
+run             200
+Per MPI rank memory allocation (min/avg/max) = 45.41 | 45.41 | 45.41 Mbytes
+Step Atoms Temp Press PotEng KinEng TotEng 
+     100    48308    5.4063635   -3139.4496   -169711.65    33.758252   -169677.89 
+     110    48308    15.260795    -2793.119   -169677.24    95.290993   -169581.95 
+     120    48308    18.548656   -2433.1584   -169624.79    115.82096   -169508.97 
+     130    48308     22.15831    -2276.626   -169604.28    138.36025   -169465.92 
+     140    48308    24.393841   -2208.1771   -169596.16    152.31929   -169443.84 
+     150    48308    24.797558   -2173.3145   -169591.43    154.84016   -169436.59 
+     160    48308     24.73371    -2188.909   -169593.08    154.44148   -169438.64 
+     170    48308    24.128467   -2220.3404   -169596.96    150.66225   -169446.29 
+     180    48308    22.975708   -2275.1244   -169602.72    143.46422   -169459.26 
+     190    48308    21.936324   -2348.3762   -169610.59    136.97413   -169473.61 
+     200    48308    20.516249   -2432.8447   -169619.98    128.10694   -169491.87 
+     210    48308    19.000566   -2510.2915   -169628.58    118.64276   -169509.93 
+     220    48308    17.490407    -2597.299   -169638.24    109.21307   -169529.03 
+     230    48308    16.062482   -2684.1203   -169648.31    100.29687   -169548.01 
+     240    48308    14.360342   -2768.2313    -169657.7    89.668411   -169568.03 
+     250    48308    12.802315   -2852.6965   -169666.99    79.939831   -169587.05 
+     260    48308    11.258205   -2944.4533   -169677.52    70.298142   -169607.23 
+     270    48308    9.6159129   -3038.6304   -169688.06    60.043393   -169628.02 
+     280    48308     7.972425   -3129.0826   -169698.03    49.781176   -169648.25 
+     290    48308    6.3752377   -3219.2054   -169708.23    39.808067   -169668.42 
+     300    48308    4.7374688   -3306.1468   -169718.27     29.58156   -169688.69 
+Loop time of 23.0164 on 4 procs for 200 steps with 48308 atoms
+
+Performance: 3.003 ns/day, 7.992 hours/ns, 8.689 timesteps/s
+31.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 20.221     | 20.423     | 20.57      |   3.1 | 88.73
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.27748    | 0.42603    | 0.62832    |  21.4 |  1.85
+Output  | 1.5454     | 1.5473     | 1.5529     |   0.3 |  6.72
+Modify  | 0.48886    | 0.49773    | 0.50842    |   1.1 |  2.16
+Other   |            | 0.1221     |            |       |  0.53
+
+Nlocal:    12077 ave 12096 max 12020 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Nghost:    14204 ave 14261 max 14109 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Neighs:    814094 ave 818584 max 809212 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+FullNghs:  1.62852e+06 ave 1.63296e+06 max 1.61892e+06 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+
+Total # of neighbors = 6514094
+Ave neighs/atom = 134.845
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:35
diff -Naur lammps-19May17/examples/USER/misc/grem/lj-temper/0/log.lammps.0 lammps-20Jun17/examples/USER/misc/grem/lj-temper/0/log.lammps.0
--- lammps-19May17/examples/USER/misc/grem/lj-temper/0/log.lammps.0	2017-03-21 08:20:55.000000000 -0600
+++ lammps-20Jun17/examples/USER/misc/grem/lj-temper/0/log.lammps.0	2017-06-15 09:50:15.051966000 -0600
@@ -16,10 +16,6 @@
 
 #dump            dump all xyz 1000 ${rep}/dump.xyz
 
-thermo          100
-thermo_style    custom step temp pe etotal press vol
-timestep        1.0
-
 fix             fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
 fix             fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0
 fix             fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0
@@ -27,135 +23,1044 @@
 fix             fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0
 fix             fxgREM all grem ${lambda} -.03 -30000 fxnpt
 fix             fxgREM all grem 900 -.03 -30000 fxnpt
+
+thermo          10
+thermo_style    custom step temp f_fxgREM pe etotal press vol
 thermo_modify   press fxgREM_press
+timestep        1.0
 
 temper/grem     10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
 temper/grem     10000 100 900 fxgREM fxnpt 10294 98392 
 Neighbor list info ...
-  1 neighbor list requests
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 7
   ghost atom cutoff = 7
-  binsize = 3.5 -> bins = 7 7 7
-Memory usage per processor = 5.38195 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0    299.42262      -3416.9   -2971.5315    134.01052    11328.967 
-     100    294.63941   -3417.2566   -2979.0028    164.62038    11328.996 
-     200    302.86941   -3421.7405   -2971.2452    116.35909    11329.199 
-     300    297.43413   -3417.6882   -2975.2774    143.60143    11329.666 
-     400     300.1465    -3421.466   -2975.0208    108.02406    11330.366 
-     500     300.2847   -3419.7205   -2973.0698     51.93802    11331.264 
-     600    297.98642   -3416.0758   -2972.8436    102.67264    11332.303 
-     700    308.88819   -3423.7386   -2964.2908   -84.991092    11333.461 
-     800    300.03002   -3418.2447   -2971.9728    61.530839    11334.623 
-     900    294.38296   -3416.7286   -2978.8563      59.4512     11336.02 
-    1000    301.55478   -3419.3685   -2970.8287   -70.828164    11337.415 
-    1100    304.76191     -3420.01   -2966.6997    -46.02246    11338.757 
-    1200    300.87935    -3418.357   -2970.8218   -27.557375    11340.179 
-    1300    297.90925   -3416.7586   -2973.6412    27.202549    11341.647 
-    1400     304.0426   -3421.0828   -2968.8425   -150.93733    11343.177 
-    1500    293.50425   -3416.0019   -2979.4366   -32.703088    11344.538 
-    1600    298.70817   -3416.4247   -2972.1189   -111.16189    11345.702 
-    1700    293.12426   -3415.1528   -2979.1527   -12.438698    11346.701 
-    1800    289.23529   -3413.4211   -2983.2055   -27.234713    11347.494 
-    1900    292.62679   -3415.5324   -2980.2722   -121.80014    11347.911 
-    2000     295.3705   -3415.4594   -2976.1182   -118.35918     11347.97 
-    2100     288.3131   -3411.9071   -2983.0632    11.471141    11347.887 
-    2200    312.55009   -3422.4761   -2957.5815   -294.72858    11347.644 
-    2300    285.92437   -3414.5956   -2989.3047   -43.986075    11346.986 
-    2400    300.19294   -3419.6619   -2973.1476   -153.30034    11346.114 
-    2500    295.61459   -3415.1159   -2975.4116     20.33969    11344.962 
-    2600    297.71268   -3415.7827   -2972.9577   -52.926913    11343.679 
-    2700    298.56462   -3417.9995   -2973.9072   -131.29953    11342.271 
-    2800    286.03931   -3410.6373   -2985.1754    164.72078    11340.629 
-    2900    290.70577   -3411.5311   -2979.1283    143.13209     11338.97 
-    3000      303.332   -3415.7792   -2964.5958   -49.330701    11337.303 
-    3100    301.73339   -3417.0188   -2968.2132   -8.5041565    11335.568 
-    3200    313.04988    -3423.077    -2957.439   -122.70098    11333.927 
-    3300    286.09745   -3408.4061   -2982.8579    353.68123    11332.253 
-    3400    303.00349   -3413.2328   -2962.5381    231.93254    11330.816 
-    3500    308.79241   -3417.4556   -2958.1503    91.741468    11329.674 
-    3600    287.41302   -3407.5431    -2980.038    543.23683    11329.043 
-    3700    294.17479   -3407.5416   -2969.9788    449.07447    11329.318 
-    3800    289.81831    -3405.492   -2974.4092    576.60121    11330.443 
-    3900    295.40157   -3408.4609   -2969.0734    451.50877    11332.572 
-    4000    287.71309   -3402.6497   -2974.6982    573.42617    11335.583 
-    4100    290.02657   -3403.0786    -2971.686    527.71502    11339.534 
-    4200    297.74424   -3409.8018   -2966.9298    277.40905    11344.404 
-    4300    292.06583   -3402.1684   -2967.7426    444.89069    11349.944 
-    4400    300.74402   -3406.2366   -2958.9027    139.09782    11356.223 
-    4500    295.14988   -3402.5929   -2963.5798    173.91619    11362.896 
-    4600    299.82229   -3402.1676   -2956.2047    114.51482    11369.919 
-    4700    299.72789   -3400.7608   -2954.9383    83.204669     11377.21 
-    4800    292.34822   -3393.2268   -2958.3809    161.50646    11384.622 
-    4900    298.32652   -3395.3712   -2951.6331    29.917068    11392.178 
-    5000     293.0855   -3395.7079   -2959.7654   -67.018003    11399.715 
-    5100    302.58088   -3398.1836   -2948.1175   -214.79018    11407.054 
-    5200    302.00186   -3395.3231   -2946.1182   -305.62771    11413.967 
-    5300    308.44521   -3396.6926   -2937.9037   -455.80177    11420.397 
-    5400    305.55347   -3392.9576   -2938.4699   -464.74116    11426.162 
-    5500    306.15731   -3393.3834   -2937.9976   -453.93342    11431.122 
-    5600    300.86617   -3390.7578   -2943.2421   -413.36436    11435.339 
-    5700     311.4673   -3395.9418   -2932.6578   -637.62795    11438.796 
-    5800    302.31851   -3388.9636   -2939.2877   -501.87858    11441.318 
-    5900    315.93456   -3400.2717    -2930.343   -753.56358    11443.043 
-    6000    304.69067   -3391.9711   -2938.7668   -477.72322    11443.646 
-    6100    311.80005   -3393.0048   -2929.2259   -633.56098    11443.351 
-    6200    307.36579   -3391.6406   -2934.4573   -532.82298    11442.106 
-    6300     302.7084   -3389.8455   -2939.5897   -490.38666    11439.901 
-    6400    306.78573   -3392.1276    -2935.807   -547.43007      11436.8 
-    6500    304.23179     -3388.17   -2935.6483   -348.52993    11432.753 
-    6600     296.7094   -3385.8464   -2944.5136    -201.5605     11428.01 
-    6700     313.3959     -3395.26   -2929.1073   -415.82786    11422.724 
-    6800     316.4072   -3399.1224   -2928.4906   -496.33753    11416.786 
-    6900    302.56547   -3389.7698   -2939.7266   -80.175542    11410.218 
-    7000    299.36836    -3387.708   -2942.4203    128.86864    11403.334 
-    7100    309.39575   -3396.2826   -2936.0798   -53.969342    11396.555 
-    7200    324.25215   -3405.3158   -2923.0153   -227.25827    11389.761 
-    7300    305.99737   -3393.6219    -2938.474    235.46369    11382.905 
-    7400    317.73948   -3402.1318   -2929.5184    21.699572    11376.471 
-    7500    315.75908   -3400.7608   -2931.0931    148.23486     11370.37 
-    7600    311.46203   -3401.9952   -2938.7191    182.85745     11364.81 
-    7700     309.3606   -3403.1221   -2942.9717    257.80591    11359.711 
-    7800    300.78232   -3397.6295   -2950.2386    440.63834    11355.144 
-    7900    306.59047   -3402.2326   -2946.2025    287.86462    11351.377 
-    8000    311.28944   -3406.6966   -2943.6772    268.88617    11348.336 
-    8100    299.93421   -3405.6032   -2959.4738    356.79664    11346.007 
-    8200    302.26336   -3406.5846   -2956.9908     246.8694    11344.383 
-    8300    294.27353   -3406.1343   -2968.4247    428.02411     11343.38 
-    8400    273.01304    -3396.291   -2990.2048     712.6039    11343.239 
-    8500    294.90301    -3407.461   -2968.8151    259.18716    11344.147 
-    8600    295.43347   -3410.2779   -2970.8431    127.32619    11345.636 
-    8700     285.2568   -3407.4342   -2983.1364    223.78377    11347.458 
-    8800    296.45048   -3413.1605   -2972.2128    61.542232    11349.754 
-    8900    306.82798   -3417.5232   -2961.1398   -170.00394    11352.317 
-    9000     287.0527   -3408.5483   -2981.5791    46.683648    11354.612 
-    9100    296.30539   -3414.6325   -2973.9007   -222.07876     11356.77 
-    9200    300.16761   -3415.9641   -2969.4875   -218.94764    11358.601 
-    9300    310.01596   -3418.7396   -2957.6143   -409.04518    11360.094 
-    9400     293.6059   -3411.4846    -2974.768   -112.34303    11361.015 
-    9500     306.2565   -3416.0499   -2960.5165   -230.75414    11361.667 
-    9600    298.77172   -3410.0086   -2965.6083    -160.9185    11361.994 
-    9700    287.60936   -3408.4236   -2980.6264    -50.45167    11361.936 
-    9800    298.13818   -3413.9967   -2970.5387   -252.57086    11361.537 
-    9900    292.93826   -3411.9851   -2976.2616   -152.45548    11360.629 
-   10000    286.02579   -3405.9303   -2980.4887    67.188883    11359.503 
-Loop time of 3.25987 on 1 procs for 10000 steps with 500 atoms
+  binsize = 3.5, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.728 | 5.728 | 5.728 Mbytes
+Step Temp f_fxgREM PotEng TotEng Press Volume 
+       0    299.42262      102.507      -3416.9   -2971.5315    134.01052    11328.967 
+      10    305.01315    102.57259   -3419.0863   -2965.4023    52.103984    11328.968 
+      20    309.92197    102.64755    -3421.585   -2960.5996   -26.370593     11328.97 
+      30    311.99962    102.71885   -3423.9618    -2959.886   -76.248163    11328.972 
+      40    310.18839    102.69518   -3423.1727    -2961.791   -52.274449    11328.972 
+      50    305.15121     102.6302   -3421.0067   -2967.1174    16.259045    11328.972 
+      60    299.39836     102.5938   -3419.7932   -2974.4609    80.723613    11328.972 
+      70     295.2947    102.55104   -3418.3682   -2979.1397    134.53808    11328.974 
+      80    293.51832    102.50438   -3416.8126   -2980.2263    170.69406    11328.978 
+      90     293.4313    102.51498   -3417.1659   -2980.7091    170.93297    11328.985 
+     100    294.63941     102.5177   -3417.2566   -2979.0028    164.62038    11328.996 
+     110    297.25348    102.56555   -3418.8518   -2976.7098    131.78524     11329.01 
+     120    300.50388    102.60344   -3420.1147    -2973.138    98.057487    11329.026 
+     130    302.95328     102.6409   -3421.3632   -2970.7432    69.182017    11329.044 
+     140    304.05933    102.70523   -3423.5076   -2971.2424    38.480693    11329.064 
+     150    304.21872    102.71956   -3423.9853    -2971.483    33.117628    11329.084 
+     160    304.38371    102.70642   -3423.5475   -2970.7998    39.859883    11329.105 
+     170    304.80117    102.70106   -3423.3687   -2970.0001    43.810288    11329.127 
+     180    305.13983    102.71028   -3423.6759   -2969.8035    46.007676     11329.15 
+     190    304.94578    102.68774   -3422.9246   -2969.3408    69.449779    11329.173 
+     200    302.86941    102.65221   -3421.7405   -2971.2452    116.35909    11329.199 
+     210      297.662     102.5571     -3418.57   -2975.8203    210.54052    11329.226 
+     220    290.84972     102.4888   -3416.2934   -2983.6765    300.40584    11329.257 
+     230    286.66935    102.40548   -3413.5161   -2987.1171    365.46428    11329.294 
+     240    288.43119    102.42846   -3414.2821   -2985.2626    333.78695    11329.338 
+     250     295.9831    102.53577   -3417.8591   -2977.6067    218.31479    11329.388 
+     260    305.50936    102.66938   -3422.3128   -2967.8908    75.635176    11329.443 
+     270    311.52891    102.76931   -3425.6438   -2962.2682   -26.093631    11329.498 
+     280    311.04895    102.75023   -3425.0078    -2962.346   -28.116138    11329.554 
+     290    305.15136    102.64834   -3421.6115    -2967.722    47.657742    11329.609 
+     300    297.43413    102.53064   -3417.6882   -2975.2774    143.60143    11329.666 
+     310    292.00918    102.45991   -3415.3303   -2980.9888    202.75098    11329.725 
+     320    291.38867    102.45449   -3415.1495    -2981.731    200.97437    11329.788 
+     330    294.86583    102.51948    -3417.316   -2978.7254    144.54327    11329.854 
+     340    299.07345    102.62717   -3420.9058   -2976.0567    71.367848    11329.924 
+     350    301.19767    102.64391   -3421.4636   -2973.4549    53.019075    11329.994 
+     360    301.40218    102.64706   -3421.5686   -2973.2557    57.550459    11330.066 
+     370    301.60343    102.63439   -3421.1465   -2972.5342    71.264067    11330.139 
+     380     302.3767    102.66604   -3422.2013   -2972.4389    65.704342    11330.213 
+     390    302.18634    102.66324   -3422.1079   -2972.6286    79.588346    11330.289 
+     400     300.1465    102.64398    -3421.466   -2975.0208    108.02406    11330.366 
+     410    297.66938    102.55498   -3418.4992   -2975.7385    159.37689    11330.446 
+     420    296.70991    102.52861   -3417.6203   -2976.2868    170.02926    11330.528 
+     430    297.60515    102.52266   -3417.4218   -2974.7567    154.72136    11330.614 
+     440    299.48021    102.57498    -3419.166   -2973.7119    108.67344    11330.703 
+     450    301.07427    102.60725   -3420.2418   -2972.4166    73.295179    11330.793 
+     460    302.09454    102.59522   -3419.8407    -2970.498    61.278464    11330.886 
+     470    302.70993    102.61648   -3420.5493   -2970.2912    41.512266    11330.979 
+     480    302.81262    102.62998   -3420.9993   -2970.5885    29.560402    11331.073 
+     490    302.14786    102.61601   -3420.5338   -2971.1117    34.608836    11331.168 
+     500     300.2847    102.59162   -3419.7205   -2973.0698     51.93802    11331.264 
+     510    297.96748    102.55635    -3418.545   -2975.3409     76.76076    11331.361 
+     520    296.76806    102.53422   -3417.8075   -2976.3875    89.385785    11331.459 
+     530    296.70055    102.51748   -3417.2493   -2975.9297    92.386458    11331.559 
+     540    296.45476    102.50595   -3416.8648   -2975.9109    92.522412    11331.661 
+     550    296.25617    102.49905   -3416.6349   -2975.9763    88.090319    11331.765 
+     560    297.43141    102.48149   -3416.0497    -2973.643    77.975047     11331.87 
+     570    299.89275    102.52306   -3417.4354   -2971.3677     40.26193    11331.977 
+     580    301.71033    102.55476    -3418.492   -2969.7207    18.941485    11332.085 
+     590     301.0837    102.56499    -3418.833   -2970.9938     31.38825    11332.194 
+     600    297.98642    102.48227   -3416.0758   -2972.8436    102.67264    11332.303 
+     610    293.64246    102.45555   -3415.1849    -2978.414    160.19415    11332.414 
+     620    290.00186    102.38828   -3412.9426   -2981.5869    218.76366    11332.528 
+     630    289.94928    102.41899   -3413.9664   -2982.6888    200.08217    11332.646 
+     640    295.74572    102.48763   -3416.2545   -2976.3551    112.68119    11332.768 
+     650    306.46178    102.65897   -3421.9655   -2966.1269   -54.544301    11332.892 
+     660    317.10206    102.85711   -3428.5703    -2956.905   -227.40954    11333.015 
+     670    322.23923    102.91998   -3430.6661   -2951.3597   -299.41158    11333.135 
+     680     320.5723    102.93397   -3431.1325   -2954.3055   -291.13842    11333.248 
+     690    314.82311     102.8303   -3427.6765    -2959.401   -196.15735    11333.357 
+     700    308.88819    102.71216   -3423.7386   -2964.2908   -84.991092    11333.461 
+     710     304.9868    102.66458   -3422.1526   -2968.5078   -11.177461    11333.565 
+     720    303.01004    102.61889   -3420.6298   -2969.9253    49.289549    11333.668 
+     730    300.99168    102.60022   -3420.0074   -2972.3051    98.740194    11333.772 
+     740    296.94374    102.54664   -3418.2214   -2976.5401     171.9416    11333.877 
+     750    291.19139    102.44341   -3414.7802   -2981.6551    269.15521    11333.987 
+     760    285.41566     102.3714   -3412.3799   -2987.8457    343.50487    11334.101 
+     770    281.59912    102.30948   -3410.3161   -2991.4588    384.62499    11334.222 
+     780    282.54974    102.32011   -3410.6705   -2990.3991    347.61696     11334.35 
+     790    289.63184    102.42814   -3414.2713   -2983.4659    218.95403    11334.485 
+     800    300.03002    102.54734   -3418.2447   -2971.9728    61.530839    11334.623 
+     810    308.28446    102.63792   -3421.2641   -2962.7143   -61.683906    11334.763 
+     820    310.71517    102.67118   -3422.3726   -2960.2073   -105.82674    11334.902 
+     830    307.51937    102.64604   -3421.5347   -2964.1229    -72.21706     11335.04 
+     840    302.15103    102.52481   -3417.4936   -2968.0669      22.7566    11335.176 
+     850    298.13259    102.46761   -3415.5869   -2972.1373    83.701724    11335.312 
+     860    296.67204    102.44948   -3414.9826   -2973.7055    105.71932     11335.45 
+     870    296.58815    102.49174   -3416.3914    -2975.239      86.7842     11335.59 
+     880    296.07017    102.48007   -3416.0022   -2975.6203    85.129741    11335.731 
+     890    294.71487    102.49894   -3416.6313   -2978.2652    73.985492    11335.875 
+     900    294.38296    102.50186   -3416.7286   -2978.8563      59.4512     11336.02 
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+    1940    297.49521    102.47308   -3415.7692   -2973.2676   -123.76195    11347.954 
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+    1960    288.44322     102.3588     -3411.96   -2982.9226   -3.4208938     11347.96 
+    1970    287.06595    102.34563   -3411.5212   -2984.5323    8.2328493    11347.963 
+    1980    289.12422    102.36896   -3412.2988   -2982.2484   -22.331306    11347.966 
+    1990    292.66135     102.4424   -3414.7468   -2979.4352   -83.979412    11347.969 
+    2000     295.3705    102.46378   -3415.4594   -2976.1182   -118.35918     11347.97 
+    2010    296.19204    102.49592   -3416.5306   -2975.9674   -139.92814    11347.969 
+    2020    294.90329    102.46027   -3415.3424   -2976.6961   -117.84509    11347.965 
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+    8850    306.49168    102.51666   -3417.2219   -2961.3388    -120.8613    11351.065 
+    8860    307.02003    102.50577   -3416.8591     -2960.19    -118.8501     11351.32 
+    8870    308.78244    102.51765    -3417.255   -2957.9645   -139.87882    11351.573 
+    8880     309.4166    102.52413    -3417.471   -2957.2372   -156.54316    11351.824 
+    8890    308.17218    102.52172   -3417.3905   -2959.0077   -161.32511    11352.072 
+    8900    306.82798    102.52569   -3417.5232   -2961.1398   -170.00394    11352.317 
+    8910    306.92686    102.52414   -3417.4712   -2960.9407   -186.21426     11352.56 
+    8920     308.0801    102.54255   -3418.0851   -2959.8393   -215.35285    11352.799 
+    8930    309.07511    102.53491   -3417.8303   -2958.1045   -229.29742    11353.034 
+    8940    308.83435    102.54793   -3418.2644   -2958.8967   -236.83009    11353.266 
+    8950    306.20013    102.50473   -3416.8242   -2961.3747   -198.18845    11353.493 
+    8960    299.78229    102.45513   -3415.1708   -2969.2674   -124.11711    11353.717 
+    8970    290.40609    102.32891   -3410.9636   -2979.0066    1.3665885    11353.939 
+    8980     282.5525    102.23389   -3407.7963   -2987.5209    99.179915    11354.161 
+    8990    281.20504    102.18256   -3406.0854   -2987.8142    125.84255    11354.385 
+    9000     287.0527    102.25645   -3408.5483   -2981.5791    46.683648    11354.612 
+    9010     295.6651    102.36854   -3412.2846   -2972.5052   -70.693581     11354.84 
+    9020    302.05074    102.44673   -3414.8911   -2965.6136   -159.48967    11355.067 
+    9030    304.50107    102.50445   -3416.8148   -2963.8926   -211.01569    11355.291 
+    9040    304.28774    102.51765    -3417.255   -2964.6501   -223.85983    11355.511 
+    9050    302.28659    102.46413    -3415.471   -2965.8426   -196.35161    11355.728 
+    9060    298.64342    102.41317   -3413.7725    -2969.563   -159.56094    11355.942 
+    9070    294.89692     102.3567   -3411.8898    -2973.253   -123.95652    11356.152 
+    9080    292.89751    102.31892   -3410.6307   -2974.9679   -113.05552     11356.36 
+    9090    293.44894    102.39098   -3413.0327   -2976.5497   -164.79219    11356.567 
+    9100    296.30539    102.43897   -3414.6325   -2973.9007   -222.07876     11356.77 
+    9110    300.45266     102.4672   -3415.5735   -2968.6729   -273.82557     11356.97 
+    9120    303.24645    102.47481   -3415.8271    -2964.771   -295.97287    11357.165 
+    9130     302.0034    102.50375   -3416.7918   -2967.5846   -285.82159    11357.354 
+    9140    297.22892    102.43941   -3414.6469   -2972.5414   -207.07355    11357.538 
+    9150    291.80756    102.39282   -3413.0939   -2979.0523   -128.58195    11357.719 
+    9160    288.25245    102.34705   -3411.5685   -2982.8148    -67.13035    11357.898 
+    9170    287.47436    102.34359   -3411.4531   -2983.8568   -50.741803    11358.076 
+    9180    289.65745    102.36539   -3412.1798   -2981.3363   -76.008823    11358.253 
+    9190    294.40993    102.43028   -3414.3425   -2976.4301   -145.63657    11358.428 
+    9200    300.16761    102.47892   -3415.9641   -2969.4875   -218.94764    11358.601 
+    9210    304.03105    102.53822   -3417.9405   -2965.7174   -279.64516    11358.771 
+    9220    304.45288    102.53714   -3417.9046    -2965.054   -285.20667    11358.935 
+    9230    302.34912    102.45421   -3415.1404    -2965.419   -234.46962    11359.094 
+    9240     299.9859    102.40287    -3413.429   -2967.2227   -191.14447    11359.249 
+    9250    299.26036    102.40403   -3413.4677   -2968.3406   -182.52388    11359.401 
+    9260    300.61341    102.41715    -3413.905   -2966.7654   -201.16731    11359.549 
+    9270    303.15524     102.4879   -3416.2632   -2965.3428   -259.88954    11359.693 
+    9280     305.7968    102.55222   -3418.4075   -2963.5579   -324.73273    11359.833 
+    9290    308.13692    102.54889   -3418.2962   -2959.9659   -365.60648    11359.967 
+    9300    310.01596    102.56219   -3418.7396   -2957.6143   -409.04518    11360.094 
+    9310    310.51245     102.5781     -3419.27   -2957.4063   -438.84588    11360.214 
+    9320    308.74264    102.52394   -3417.4648   -2958.2335   -415.60354    11360.325 
+    9330    304.79422     102.4761   -3415.8701   -2962.5118   -367.20347    11360.429 
+    9340    299.98192    102.39538   -3413.1793   -2966.9789   -290.51501    11360.526 
+    9350    296.40204    102.34525   -3411.5082   -2970.6326   -230.13543    11360.618 
+    9360    295.69416    102.34673   -3411.5575   -2971.7349   -209.91046    11360.705 
+    9370    297.70643    102.38972   -3412.9908   -2970.1751   -224.99069    11360.789 
+    9380    299.82096    102.43428   -3414.4761   -2968.5151   -239.37907    11360.868 
+    9390    298.72337    102.42593   -3414.1978   -2969.8694   -206.21757    11360.943 
+    9400     293.6059    102.34454   -3411.4846    -2974.768   -112.34303    11361.015 
+    9410    287.13801    102.25842    -3408.614   -2981.5179   -5.7729342    11361.084 
+    9420     282.8911     102.1548   -3405.1599   -2984.3808    87.012111    11361.153 
+    9430    283.42692    102.17512   -3405.8373   -2984.2613    87.107479    11361.224 
+    9440    289.72806    102.25543   -3408.5142   -2977.5657      10.6752    11361.297 
+    9450     299.9244    102.41878   -3413.9592   -2967.8444   -133.86835     11361.37 
+    9460    309.66009      102.532   -3417.7333   -2957.1374   -259.63954    11361.441 
+    9470    315.28802    102.61817   -3420.6055   -2951.6385   -343.43136    11361.507 
+    9480    315.52197    102.64969   -3421.6563   -2952.3412   -362.61942    11361.567 
+    9490    311.57319    102.59769    -3419.923   -2956.4815    -315.2172     11361.62 
+    9500     306.2565     102.4815   -3416.0499   -2960.5165   -230.75414    11361.667 
+    9510    301.77507    102.40965    -3413.655   -2964.7874   -168.80118    11361.711 
+    9520    298.06371    102.36942   -3412.3141   -2968.9669   -127.60351     11361.75 
+    9530    294.76822    102.34731   -3411.5771   -2973.1317   -102.52302    11361.788 
+    9540    292.90584    102.28385   -3409.4618   -2973.7865   -77.156962    11361.824 
+    9550    293.16449     102.2921   -3409.7367   -2973.6767   -95.839672    11361.858 
+    9560    294.55295    102.32549   -3410.8498   -2972.7246   -130.00817     11361.89 
+    9570     295.8006    102.34483   -3411.4945   -2971.5135   -152.72227    11361.921 
+    9580    296.56754    102.34105   -3411.3684   -2970.2466   -158.45379    11361.948 
+    9590    297.31038    102.32507   -3410.8355   -2968.6089    -157.7167    11361.972 
+    9600    298.77172    102.30026   -3410.0086   -2965.6083    -160.9185    11361.994 
+    9610    301.97013    102.34529   -3411.5097    -2962.352   -206.50568    11362.013 
+    9620    306.75609    102.42638   -3414.2128   -2957.9364   -278.49373    11362.027 
+    9630    310.90991    102.52954   -3417.6512   -2955.1963    -353.7554    11362.037 
+    9640    312.31799    102.61062    -3420.354   -2955.8047   -397.46392     11362.04 
+    9650    310.56146     102.5724   -3419.0801   -2957.1435   -366.33137    11362.036 
+    9660    306.52496    102.52312   -3417.4373   -2961.5047   -309.52269    11362.025 
+    9670     301.5321    102.45538   -3415.1793   -2966.6732    -237.6061    11362.008 
+    9680    296.45601    102.39829   -3413.2764   -2972.3206   -171.66047    11361.986 
+    9690    291.72252    102.30306   -3410.1021    -2976.187   -97.600507    11361.962 
+    9700    287.60936    102.25271   -3408.4236   -2980.6264    -50.45167    11361.936 
+    9710    284.48914    102.20566   -3406.8552   -2983.6992   -17.860652    11361.908 
+    9720    283.50169    102.17913    -3405.971   -2984.2837   -14.443294    11361.881 
+    9730     286.7196    102.21649   -3407.2163   -2980.7426    -68.48769    11361.852 
+    9740    294.47386    102.35054   -3411.6845    -2973.677   -189.93928    11361.823 
+    9750    303.04659    102.46162   -3415.3875   -2964.6286   -302.19943     11361.79 
+    9760    307.57479    102.51124   -3417.0413   -2959.5471   -355.30344    11361.752 
+    9770    306.33697    102.48869   -3416.2898   -2960.6367   -335.18312    11361.707 
+    9780    301.59673     102.4207   -3414.0233    -2965.421   -271.49738    11361.655 
+    9790    297.79054    102.41425   -3413.8083   -2970.8674   -241.91326    11361.599 
+    9800    298.13818     102.4199   -3413.9967   -2970.5387   -252.57086    11361.537 
+    9810    302.00013    102.47911   -3415.9702   -2966.7679   -313.68954    11361.471 
+    9820    306.02146     102.5605   -3418.6833   -2963.4996   -383.20843    11361.399 
+    9830    306.37399    102.56224   -3418.7413   -2963.0332   -388.56733     11361.32 
+    9840    301.99104    102.49174   -3416.3914   -2967.2027   -323.29197    11361.234 
+    9850    296.02715     102.3854   -3412.8467   -2972.5287   -226.75584    11361.141 
+    9860    292.42188    102.30722   -3410.2407   -2975.2854   -155.99935    11361.044 
+    9870     291.8673    102.30306   -3410.1021   -2975.9716   -137.71183    11360.944 
+    9880    292.47183    102.29279   -3409.7597     -2974.73   -129.16333    11360.842 
+    9890    292.67046    102.31184   -3410.3947   -2975.0696   -133.25336    11360.737 
+    9900    292.93826    102.35955   -3411.9851   -2976.2616   -152.45548    11360.629 
+    9910    292.98738    112.38031    -3412.677   -2976.8805   -98.388723    11360.519 
+    9920    291.50325    112.33603   -3411.2009    -2977.612   -60.193026    11360.407 
+    9930       289.16    112.27732   -3409.2439   -2979.1403   -8.3725785    11360.294 
+    9940    287.58579    112.26303   -3408.7678   -2981.0057    18.664629     11360.18 
+    9950    287.74855    112.25799   -3408.5998   -2980.5956    25.021437    11360.067 
+    9960    289.38626    112.25385   -3408.4617   -2978.0215    15.413572    11359.954 
+    9970    291.31111    112.27816   -3409.2721   -2975.9689   -9.6707803    11359.842 
+    9980    291.60283    112.29087   -3409.6956   -2975.9585   -17.695205    11359.729 
+    9990    289.34786     112.2374   -3407.9134   -2977.5304    19.599433    11359.616 
+   10000    286.02579    112.17791   -3405.9303   -2980.4887    67.188883    11359.503 
+Loop time of 2.50279 on 1 procs for 10000 steps with 500 atoms
 
-Performance: 265.041 ns/day, 0.091 hours/ns, 3067.606 timesteps/s
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 345.215 ns/day, 0.070 hours/ns, 3995.539 timesteps/s
+100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.5777     | 2.5777     | 2.5777     |   0.0 | 79.07
-Bond    | 0.0006814  | 0.0006814  | 0.0006814  |   0.0 |  0.02
-Neigh   | 0.019258   | 0.019258   | 0.019258   |   0.0 |  0.59
-Comm    | 0.088224   | 0.088224   | 0.088224   |   0.0 |  2.71
-Output  | 0.0010309  | 0.0010309  | 0.0010309  |   0.0 |  0.03
-Modify  | 0.33808    | 0.33808    | 0.33808    |   0.0 | 10.37
-Other   |            | 0.2349     |            |       |  7.20
+Pair    | 2.0544     | 2.0544     | 2.0544     |   0.0 | 82.08
+Bond    | 0.00075364 | 0.00075364 | 0.00075364 |   0.0 |  0.03
+Neigh   | 0.015478   | 0.015478   | 0.015478   |   0.0 |  0.62
+Comm    | 0.07215    | 0.07215    | 0.07215    |   0.0 |  2.88
+Output  | 0.0074148  | 0.0074148  | 0.0074148  |   0.0 |  0.30
+Modify  | 0.23494    | 0.23494    | 0.23494    |   0.0 |  9.39
+Other   |            | 0.1177     |            |       |  4.70
 
 Nlocal:    500 ave 500 max 500 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -171,4 +1076,4 @@
 Dangerous builds = 0
 
 #write_data      ${rep}/lj-out.data
-Total wall time: 0:00:03
+Total wall time: 0:00:02
diff -Naur lammps-19May17/examples/USER/misc/grem/lj-temper/1/log.lammps.1 lammps-20Jun17/examples/USER/misc/grem/lj-temper/1/log.lammps.1
--- lammps-19May17/examples/USER/misc/grem/lj-temper/1/log.lammps.1	2017-03-21 08:20:55.000000000 -0600
+++ lammps-20Jun17/examples/USER/misc/grem/lj-temper/1/log.lammps.1	2017-06-15 09:50:15.051966000 -0600
@@ -16,10 +16,6 @@
 
 #dump            dump all xyz 1000 ${rep}/dump.xyz
 
-thermo          100
-thermo_style    custom step temp pe etotal press vol
-timestep        1.0
-
 fix             fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
 fix             fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0
 fix             fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0
@@ -27,135 +23,1044 @@
 fix             fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0
 fix             fxgREM all grem ${lambda} -.03 -30000 fxnpt
 fix             fxgREM all grem 910 -.03 -30000 fxnpt
+
+thermo          10
+thermo_style    custom step temp f_fxgREM pe etotal press vol
 thermo_modify   press fxgREM_press
+timestep        1.0
 
 temper/grem     10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
 temper/grem     10000 100 910 fxgREM fxnpt 10294 98392 
 Neighbor list info ...
-  1 neighbor list requests
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 7
   ghost atom cutoff = 7
-  binsize = 3.5 -> bins = 7 7 7
-Memory usage per processor = 5.38334 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0    288.55656   -3406.7669   -2977.5609      178.123    11354.789 
-     100    292.15244   -3406.6138   -2972.0592    101.11822      11354.9 
-     200    284.76856   -3403.8146    -2980.243    229.78409    11355.232 
-     300    292.70849   -3408.8867    -2973.505    148.33374    11355.918 
-     400    300.34739    -3407.488    -2960.744    182.63695    11357.028 
-     500    285.96923   -3401.9081   -2976.5506     276.3915    11358.563 
-     600    307.70286   -3413.8121   -2956.1274    -99.74504    11360.502 
-     700    282.68114   -3402.3696   -2981.9028    215.37371    11362.639 
-     800    296.16373   -3406.3812   -2965.8601    17.480161    11365.099 
-     900     295.1242    -3403.489   -2964.5141    139.94644    11367.775 
-    1000    298.65751   -3404.9437   -2960.7133    43.569751    11370.721 
-    1100     299.9828   -3403.2527    -2957.051    1.5561287    11373.784 
-    1200    283.05677   -3393.2885    -2972.263    279.02297    11376.992 
-    1300    301.24616   -3401.9018    -2953.821   -61.001277    11380.464 
-    1400    289.04947   -3395.7975   -2965.8583    92.997624    11383.831 
-    1500    274.01283   -3384.3607   -2976.7874    455.32787    11387.235 
-    1600    302.26525   -3397.7531   -2948.1564    12.134543    11391.218 
-    1700    293.79228   -3393.1889   -2956.1952    57.363507    11395.294 
-    1800    306.98845   -3396.1039   -2939.4818    -135.9312    11399.326 
-    1900    293.15719   -3386.5828   -2950.5337    132.42643    11403.179 
-    2000    307.19197   -3395.5097    -2938.585    -161.2466    11406.936 
-    2100    307.45189   -3392.5861   -2935.2747   -157.46524    11410.403 
-    2200    300.88603   -3388.4914   -2940.9462   -28.501997    11413.598 
-    2300    289.88236   -3384.6698   -2953.4918    122.58753    11416.723 
-    2400    296.43305   -3388.0129   -2947.0912   -25.774318    11420.076 
-    2500    317.23755   -3397.1902   -2925.3234    -459.4925     11423.59 
-    2600    287.60187   -3378.3654   -2950.5794    184.57759    11426.853 
-    2700    303.64909   -3386.2885   -2934.6335   -135.08152    11430.242 
-    2800    302.47742   -3388.9859   -2939.0737   -323.13721    11433.517 
-    2900    291.98004     -3377.25   -2942.9518   -47.677493    11436.421 
-    3000     307.8161   -3390.9845   -2933.1314   -381.60025    11439.119 
-    3100    279.57067   -3372.6802   -2956.8401    112.35716    11441.316 
-    3200    288.77945   -3377.9064   -2948.3688   -56.270381    11443.418 
-    3300    304.79453   -3385.7254   -2932.3667   -445.46244    11445.179 
-    3400    292.93209   -3377.8456   -2942.1313    -194.7257    11446.284 
-    3500    306.76065   -3386.1118   -2929.8286   -428.54219    11447.116 
-    3600    309.27383   -3386.5092   -2926.4878   -396.29387    11447.442 
-    3700    295.73613   -3380.6566   -2940.7715   -224.46949    11447.298 
-    3800    286.51576   -3373.1466   -2946.9762   -38.200592    11446.876 
-    3900    297.11081   -3379.8253   -2937.8955   -209.71089    11446.168 
-    4000     298.6827   -3378.5589    -2934.291   -161.67235    11445.075 
-    4100    296.79632   -3375.8545   -2934.3925   -3.2770185    11443.642 
-    4200    293.39337   -3373.8298   -2937.4294    61.151041    11442.097 
-    4300    305.32078   -3376.9036   -2922.7621   -35.097493    11440.456 
-    4400    288.33476   -3367.9377   -2939.0616    323.25684    11438.693 
-    4500    301.83114   -3379.5242   -2930.5732    44.950393    11437.061 
-    4600    296.53718   -3370.7936    -2929.717    247.99542    11435.523 
-    4700    313.14834   -3380.7524   -2914.9679     24.50122     11434.29 
-    4800    316.57471   -3385.4942   -2914.6133   -89.103894    11433.295 
-    4900     295.8169   -3373.4805   -2933.4753    186.45389    11432.498 
-    5000    302.82001   -3376.4769   -2926.0551     126.1166    11431.848 
-    5100    293.31592   -3369.1186   -2932.8334    398.18962    11431.273 
-    5200     300.8404   -3371.9981   -2924.5208    325.82663    11431.294 
-    5300    288.65507   -3366.8598   -2937.5072    560.98385    11432.053 
-    5400    300.15414   -3370.3662   -2923.9097    331.21385    11433.792 
-    5500    293.62342   -3364.1197   -2927.3771    510.06055    11436.251 
-    5600    293.52337   -3365.0972   -2928.5034    443.00006    11439.517 
-    5700    314.46913   -3373.0792   -2905.3302     116.1735     11443.39 
-    5800    316.07035   -3371.7131   -2901.5824    59.579025    11447.527 
-    5900    302.07546   -3364.3048   -2914.9904    292.07764    11452.145 
-    6000    298.16549   -3363.0572   -2919.5586    322.85603    11457.452 
-    6100    299.62417   -3361.8594   -2916.1912    270.01732    11463.408 
-    6200    307.26123   -3366.6924   -2909.6646    33.334477    11469.872 
-    6300    301.85984     -3360.01   -2911.0164    152.48267    11476.656 
-    6400    304.04037   -3359.0287   -2906.7917    85.558236    11483.787 
-    6500    315.39938   -3361.3137    -2892.181   -27.949849    11491.188 
-    6600    312.50182   -3354.0774   -2889.2547    14.380903    11498.754 
-    6700    312.24745    -3354.727   -2890.2826   -11.564949    11506.565 
-    6800     299.5486   -3344.6674   -2899.1115    140.00843    11514.587 
-    6900    319.34442   -3353.0254   -2878.0248   -369.57931    11522.809 
-    7000     312.5114   -3351.5646   -2886.7275    -338.9529    11530.444 
-    7100    301.83696   -3339.7552   -2890.7956   -59.056671    11537.499 
-    7200    317.79602   -3352.0354   -2879.3379   -476.34779    11544.273 
-    7300    305.24957   -3341.8025   -2887.7669   -284.85596    11550.312 
-    7400    327.39994     -3353.74   -2866.7574   -694.54924    11555.826 
-    7500    320.25094   -3351.0448   -2874.6958   -667.61837    11560.396 
-    7600    298.07438   -3332.5105   -2889.1475   -256.85225    11564.025 
-    7700    310.50497   -3344.7831   -2882.9305   -657.61332    11566.855 
-    7800    314.16294   -3347.8412   -2880.5476   -688.03112    11568.446 
-    7900    300.40053   -3338.4536   -2891.6306    -476.3332    11568.775 
-    8000    316.35903   -3348.7364   -2878.1763   -751.21864    11567.899 
-    8100      308.957   -3347.7238   -2888.1737   -689.04336    11565.712 
-    8200    296.70594   -3337.3321   -2896.0045   -354.23246    11562.212 
-    8300    306.40458    -3348.666   -2892.9124   -647.83868    11557.563 
-    8400    314.95559   -3354.0671   -2885.5945   -672.95129    11551.603 
-    8500    299.19386   -3343.5909   -2898.5628   -244.49812    11544.459 
-    8600    313.97242    -3350.861   -2883.8508   -417.72283    11536.587 
-    8700    308.40661   -3348.3697   -2889.6382   -234.46379    11527.955 
-    8800    299.75365   -3345.1001   -2899.2392    30.349293    11518.756 
-    8900    310.85222    -3354.562   -2892.1929   -112.13993    11509.361 
-    9000    307.93603   -3354.4949   -2896.4634   -24.119632    11499.746 
-    9100    294.88785   -3349.2164    -2910.593    357.76086    11489.968 
-    9200    296.56133   -3350.8626   -2909.7501    415.59418     11480.36 
-    9300     304.6863   -3357.1682   -2903.9704    367.05129    11471.041 
-    9400    314.87579   -3363.7046   -2895.3507    267.77411    11462.364 
-    9500    295.39002   -3353.7081   -2914.3378    677.18586    11454.261 
-    9600    310.14825   -3364.8576   -2903.5356    492.49166     11447.14 
-    9700    302.90439    -3360.306   -2909.7587    620.88798    11441.001 
-    9800    308.43227   -3363.4547   -2904.6851    678.75194    11435.989 
-    9900    297.04137   -3358.0021   -2916.1755    801.45219    11432.184 
-   10000    306.41271   -3360.5568   -2904.7911    825.76031     11429.68 
-Loop time of 3.25989 on 1 procs for 10000 steps with 500 atoms
+  binsize = 3.5, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.729 | 5.729 | 5.729 Mbytes
+Step Temp f_fxgREM PotEng TotEng Press Volume 
+       0    288.55656    112.20301   -3406.7669   -2977.5609      178.123    11354.789 
+      10    288.31142    112.19886   -3406.6287   -2977.7873    169.48583    11354.791 
+      20     289.8223     112.2004   -3406.6801   -2975.5914     143.0151    11354.796 
+      30    291.70551    112.20808   -3406.9361   -2973.0463     110.8113    11354.804 
+      40     292.3991    112.19188   -3406.3961   -2971.4746      97.5904    11354.814 
+      50     292.5823    112.21058   -3407.0192   -2971.8253    77.444998    11354.825 
+      60     293.9295    112.21708   -3407.2359    -2970.038     57.79557    11354.839 
+      70    296.04201     112.2877   -3409.5899   -2969.2498    13.811528    11354.853 
+      80    296.75736    112.29156   -3409.7185   -2968.3144     11.76625    11354.868 
+      90    295.13392    112.24842   -3408.2806   -2969.2912    48.889984    11354.884 
+     100    292.15244    112.19841   -3406.6138   -2972.0592    101.11822      11354.9 
+     110    289.12916    112.15164   -3405.0545   -2974.9968    152.31767    11354.918 
+     120    287.27612    112.08096   -3402.6986   -2975.3971    202.34047     11354.94 
+     130    287.42354     112.0831   -3402.7701   -2975.2494      207.659    11354.965 
+     140    289.21301    112.14415    -3404.805   -2974.6226    176.72962    11354.993 
+     150    291.22691    112.22079   -3407.3598   -2974.1819    138.20681    11355.026 
+     160     291.8086    112.23001    -3407.667   -2973.6239    136.41994    11355.061 
+     170    290.14945    112.24531   -3408.1771   -2976.6018    147.28873    11355.098 
+     180    287.06496    112.19729   -3406.5762   -2979.5889    189.13996    11355.139 
+     190    284.67717    112.11349   -3403.7829   -2980.3472    235.97079    11355.183 
+     200    284.76856    112.11444   -3403.8146    -2980.243    229.78409    11355.232 
+     210    287.30412    112.19165   -3406.3882   -2979.0451     178.2025    11355.285 
+     220    290.24387     112.2716   -3409.0532   -2977.3375     128.2392    11355.341 
+     230    291.75312    112.26846   -3408.9488   -2974.9881     127.5165      11355.4 
+     240    291.56602    112.24089   -3408.0298   -2974.3475    156.54095    11355.461 
+     250    289.54014    112.18263   -3406.0876   -2975.4186    212.94237    11355.526 
+     260    286.70194    112.15809   -3405.2696   -2978.8222    257.79759    11355.594 
+     270      285.294    112.15348   -3405.1159   -2980.7627    275.81206    11355.668 
+     280    286.55908    112.15001   -3405.0003   -2978.7654    263.50914    11355.747 
+     290    289.68555    112.21705    -3407.235   -2976.3497    203.07914     11355.83 
+     300    292.70849     112.2666   -3408.8867    -2973.505    148.33374    11355.918 
+     310    294.49815    112.29546   -3409.8488   -2971.8051    116.25484    11356.008 
+     320    295.01917    112.26366   -3408.7887     -2969.97    128.97587    11356.101 
+     330    293.62796    112.22757   -3407.5857   -2970.8364    172.03075    11356.196 
+     340    289.75335    112.17364   -3405.7881    -2974.802    251.12304    11356.295 
+     350    284.97643    112.09285   -3403.0949    -2979.214    349.19648    11356.399 
+     360     281.8078    112.02317   -3400.7724   -2981.6047    424.30214    11356.509 
+     370    281.86417    111.99526    -3399.842   -2980.5904    446.31739    11356.627 
+     380    285.76759    112.05907    -3401.969   -2976.9114    388.90905    11356.754 
+     390    292.89931    112.11358   -3403.7861   -2968.1206    299.89217    11356.888 
+     400    300.34739    112.22464    -3407.488    -2960.744    182.63695    11357.028 
+     410    304.41494    112.31486   -3410.4953   -2957.7011    100.39899    11357.171 
+     420    303.85492    112.30406   -3410.1355   -2958.1743    95.619711    11357.317 
+     430    300.81739    112.25584    -3408.528   -2961.0849     126.6436    11357.464 
+     440    298.33667    112.26429   -3408.8098   -2965.0566    131.90634    11357.614 
+     450    297.59531     112.2703   -3409.0098   -2966.3594     123.7656    11357.766 
+     460    297.63297    112.29317   -3409.7725    -2967.066    102.31468    11357.921 
+     470    297.08461    112.30627   -3410.2092   -2968.3183    91.899247    11358.078 
+     480    294.93467    112.27288    -3409.096    -2970.403    117.26815    11358.237 
+     490    290.85555    112.17178    -3405.726   -2973.1004    189.72375    11358.398 
+     500    285.96923    112.05724   -3401.9081   -2976.5506     276.3915    11358.563 
+     510    282.89047    111.98875   -3399.6252    -2978.847     332.0296    11358.733 
+     520    282.00698    111.95278   -3398.4259   -2978.9619    356.61549    11358.909 
+     530    281.59566    111.97984   -3399.3281   -2980.4759     347.9844    11359.092 
+     540    282.13143    112.00287   -3400.0957   -2980.4466    327.18332    11359.282 
+     550    285.29816    112.05396   -3401.7988   -2977.4394    270.12617    11359.477 
+     560    290.61836    112.13691   -3404.5637   -2972.2909    180.78896    11359.678 
+     570    296.03555    112.19783   -3406.5945    -2966.264    98.242808    11359.883 
+     580    300.53871    112.26318   -3408.7725    -2961.744    23.345649    11360.089 
+     590    304.57492    112.35224   -3411.7414   -2958.7093   -51.135366    11360.296 
+     600    307.70286    112.41436   -3413.8121   -2956.1274    -99.74504    11360.502 
+     610     307.4453    112.41196   -3413.7319   -2956.4303   -89.528722    11360.707 
+     620    302.60338    112.36055   -3412.0183   -2961.9187    -20.95705    11360.909 
+     630    295.45279    112.24699   -3408.2329   -2968.7692     88.92139    11361.112 
+     640    288.99864    112.14528   -3404.8425   -2974.9789      184.507    11361.316 
+     650    284.34769    112.06977   -3402.3256   -2979.3799    248.31274    11361.524 
+     660    281.61709    111.99077   -3399.6924   -2980.8083    291.11773    11361.737 
+     670    280.81464    112.02279   -3400.7596   -2983.0691    272.78278    11361.955 
+     680    281.12808    112.05752   -3401.9172   -2983.7605    245.57676    11362.178 
+     690    281.62922    112.06372   -3402.1239   -2983.2218    230.96812    11362.406 
+     700    282.68114    112.07109   -3402.3696   -2981.9028    215.37371    11362.639 
+     710    285.68075    112.10301   -3403.4336   -2978.5051    179.25783    11362.875 
+     720    291.09563    112.17909   -3405.9695   -2972.9868    110.88608    11363.115 
+     730    296.71165    112.25454   -3408.4848   -2967.1487    43.449083    11363.358 
+     740    298.95953    112.34075   -3411.3584   -2966.6788  -0.16353109    11363.601 
+     750    296.12026    112.26709    -3408.903   -2968.4466    55.376662    11363.845 
+     760    290.41552    112.14957   -3404.9858   -2973.0147    143.51434    11364.089 
+     770    286.15427    112.06806   -3402.2686   -2976.6358    197.31982    11364.337 
+     780    286.44173    112.09388   -3403.1293   -2977.0689    166.80088    11364.588 
+     790    291.05969    112.11693   -3403.8977   -2970.9685    101.12001    11364.842 
+     800    296.16373    112.19144   -3406.3812   -2965.8601    17.480161    11365.099 
+     810    297.57076    112.16867   -3405.6224   -2963.0084    10.893497    11365.356 
+     820    295.03676    112.10776   -3403.5921   -2964.7473    62.199066    11365.613 
+     830    291.33925    112.06297   -3402.0989   -2968.7538    126.16879    11365.871 
+     840    288.62338    112.02665   -3400.8882   -2971.5828    181.67525    11366.132 
+     850    287.67016    111.98421   -3399.4736   -2971.5861    220.14947    11366.397 
+     860    288.98767    112.00317   -3400.1058   -2970.2585    209.25845    11366.666 
+     870    292.17389    112.03349   -3401.1163   -2966.5298    174.42425    11366.939 
+     880    295.40208    112.08024   -3402.6746   -2963.2864     133.4123    11367.215 
+     890    296.65783    112.12162   -3404.0539   -2962.7979    113.59974    11367.494 
+     900     295.1242    112.10467    -3403.489   -2964.5141    139.94644    11367.775 
+     910    291.92281    112.00467   -3400.1557   -2965.9426    209.05038    11368.059 
+     920    289.32856    111.97002   -3399.0008   -2968.6465    240.69528    11368.347 
+     930    289.67692    111.96061   -3398.6872   -2967.8147    228.61897    11368.639 
+     940     294.3022     112.0659   -3402.1968   -2964.4446    130.39654    11368.936 
+     950    301.51105    112.13134    -3404.378   -2955.9032     25.61018    11369.235 
+     960    306.83743    112.27981    -3409.327   -2952.9296   -91.059043    11369.535 
+     970     307.4444    112.29416   -3409.8054   -2952.5051   -109.84508    11369.833 
+     980    304.50616    112.27686   -3409.2287   -2956.2989   -78.391305     11370.13 
+     990    301.06082    112.21176   -3407.0587   -2959.2536   -15.295458    11370.425 
+    1000    298.65751    112.14831   -3404.9437   -2960.7133    43.569751    11370.721 
+    1010    297.03945    112.14146   -3404.7155   -2962.8918     73.28153    11371.017 
+    1020    295.59833    112.09804    -3403.268   -2963.5879    110.62196    11371.314 
+    1030    293.93194    112.05872   -3401.9573   -2964.7558      139.816    11371.614 
+    1040    292.24705    112.00732   -3400.2439   -2965.5486    164.01425    11371.917 
+    1050    291.34252    111.98463   -3399.4876   -2966.1376    163.57877    11372.222 
+    1060    291.75453    112.00753   -3400.2511   -2966.2883    132.24681    11372.531 
+    1070    293.50063    112.03285   -3401.0949    -2964.535    90.509052    11372.842 
+    1080    296.32578     112.0879     -3402.93   -2962.1679     34.42726    11373.156 
+    1090    298.98455    112.08885   -3402.9618   -2958.2449    8.5704615     11373.47 
+    1100     299.9828    112.09758   -3403.2527    -2957.051    1.5561287    11373.784 
+    1110    298.93539     112.0604   -3402.0133   -2957.3696    34.967375    11374.099 
+    1120     296.7305    112.04723   -3401.5744   -2960.2103    69.990098    11374.414 
+    1130    295.27674    112.02291   -3400.7635   -2961.5617    100.03863    11374.731 
+    1140    296.45601    112.02269   -3400.7563   -2959.8005    95.241061     11375.05 
+    1150    299.73047     112.0732     -3402.44   -2956.6136    50.324323     11375.37 
+    1160    302.03965    112.15096   -3405.0321    -2955.771     0.470984    11375.692 
+    1170    300.54713    112.07455    -3402.485   -2955.4439    40.510086    11376.014 
+    1180     294.8817    111.98784   -3399.5948   -2960.9806     118.6072    11376.337 
+    1190    287.72897    111.90408   -3396.8027   -2968.8277    206.40841    11376.662 
+    1200    283.05677    111.79866   -3393.2885    -2972.263    279.02297    11376.992 
+    1210    282.91094    111.79618    -3393.206   -2972.3975    272.12528    11377.326 
+    1220    285.66291    111.85359   -3395.1197   -2970.2178    215.47532    11377.666 
+    1230    288.36949    111.92597   -3397.5325   -2968.6047    152.40126     11378.01 
+    1240    289.67758    111.95124   -3398.3748   -2967.5013    118.13181    11378.357 
+    1250    291.00888    111.94924    -3398.308   -2965.4544    96.526587    11378.707 
+    1260    293.84005    111.99979   -3399.9931   -2962.9283    46.221913    11379.058 
+    1270    297.63013    112.03864    -3401.288   -2958.5858   -4.0302383     11379.41 
+    1280    300.44491    112.06113   -3402.0378   -2955.1488    -38.37951    11379.762 
+    1290    300.95481    112.06094   -3402.0312   -2954.3838   -48.631626    11380.114 
+    1300    301.24616    112.05705   -3401.9018    -2953.821   -61.001277    11380.464 
+    1310    305.01154    112.12689   -3404.2298   -2950.5482   -131.36483    11380.814 
+    1320    311.60599    112.19261   -3406.4203     -2942.93   -220.63077    11381.161 
+    1330    316.32472    112.31781   -3410.5936   -2940.0846   -310.56676    11381.504 
+    1340    315.12652    112.28889   -3409.6296   -2940.9028   -285.69651    11381.842 
+    1350    308.72437      112.185   -3406.1667   -2946.9626   -182.76942    11382.174 
+    1360    300.42386    112.07734   -3402.5779   -2955.7202   -57.265006    11382.503 
+    1370    291.86699    111.91447    -3397.149    -2963.019    88.315244    11382.831 
+    1380    285.09338    111.81702   -3393.9007   -2969.8459    183.43851    11383.161 
+    1390    283.26305    111.79401   -3393.1335   -2971.8012    194.92821    11383.494 
+    1400    289.04947    111.87392   -3395.7975   -2965.8583    92.997624    11383.831 
+    1410    298.69036    122.03915    -3401.305   -2957.0257   -21.917871     11384.17 
+    1420    305.72142    122.18925   -3406.3083   -2951.5709   -158.60828    11384.508 
+    1430    306.18416    122.18438   -3406.1461   -2950.7203   -168.54358    11384.845 
+    1440    300.22148    122.07081   -3402.3602   -2955.8035   -71.469632    11385.178 
+    1450    291.42314    121.93755   -3397.9182   -2964.4484    66.749781     11385.51 
+    1460     283.4744    121.77675   -3392.5582   -2970.9115    214.18411    11385.843 
+    1470    277.92785    121.69509   -3389.8362   -2976.4396    312.70165    11386.181 
+    1480    274.55484    121.59371    -3386.457   -2978.0775    399.10464    11386.525 
+    1490    273.23059    121.55309    -3385.103   -2978.6932    441.31809    11386.876 
+    1500    274.01283    121.53082   -3384.3607   -2976.7874    455.32787    11387.235 
+    1510    275.76419    121.54172   -3384.7239   -2974.5456    445.30959    11387.604 
+    1520    277.35277    121.55749   -3385.2497   -2972.7084     430.6344    11387.981 
+    1530    279.24904    121.57869   -3385.9563   -2970.5945    407.78618    11388.366 
+    1540     282.0952    121.64066    -3388.022   -2968.4268    357.15314    11388.759 
+    1550    285.68636    121.69629   -3389.8764   -2964.9396    297.54558    11389.159 
+    1560    289.73011    121.77973   -3392.6576    -2961.706    217.83566    11389.565 
+    1570    294.53429    121.84139   -3394.7129   -2956.6154    138.00068    11389.976 
+    1580    299.54983    121.91472   -3397.1573   -2951.5997    54.361106    11390.389 
+    1590    302.73665    121.94695   -3398.2315   -2947.9337    6.7766333    11390.803 
+    1600    302.26525    121.93259   -3397.7531   -2948.1564    12.134543    11391.218 
+    1610    299.58012    111.87448   -3395.8158   -2950.2131   -8.8182286    11391.632 
+    1620    298.30785    111.86386    -3395.462   -2951.7517   -4.1802827    11392.047 
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+    1770    294.28814      111.697   -3389.9001   -2952.1688    91.747187    11398.105 
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+    1890    295.78471     111.6485   -3388.2835   -2948.3262    98.501625    11402.802 
+    1900    293.15719    111.59748   -3386.5828   -2950.5337    132.42643    11403.179 
+    1910    293.23718    111.56387   -3385.4623   -2949.2942     128.6136    11403.558 
+    1920     295.7208     111.6254   -3387.5134   -2947.6511    63.786379     11403.94 
+    1930    300.35286    111.72266   -3390.7552   -2944.0031   -31.396452    11404.323 
+    1940    305.69582     111.8239   -3394.1299   -2939.4306   -129.74185    11404.706 
+    1950     309.6976    111.91076   -3397.0253   -2936.3736   -206.25068    11405.087 
+    1960     311.1315    111.93134   -3397.7114   -2934.9268   -229.05583    11405.463 
+    1970    309.68047    111.86844   -3395.6148   -2934.9886   -191.25444    11405.836 
+    1980    306.80624    111.84112   -3394.7041   -2938.3531   -153.85545    11406.205 
+    1990    305.41903    111.81899   -3393.9663   -2939.6786   -131.34084    11406.572 
+    2000    307.19197    111.86529   -3395.5097    -2938.585    -161.2466    11406.936 
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+    2020    312.07892    111.94103   -3398.0344   -2933.8407   -225.84464    11407.654 
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+    9540    299.38922    130.71571   -3357.1904   -2911.8716    644.91949    11451.278 
+    9550    304.61534    130.80826   -3360.2752    -2907.183    567.12796    11450.564 
+    9560     308.2118    130.86129   -3362.0431   -2903.6014    519.63194    11449.861 
+    9570    309.67974     130.9321   -3364.4033   -2903.7782     485.4507    11449.167 
+    9580    309.61632     130.9455     -3364.85   -2904.3192    487.11561    11448.482 
+    9590      309.328      130.919   -3363.9668   -2903.8648    505.27085    11447.806 
+    9600    310.14825    130.94573   -3364.8576   -2903.5356    492.49166     11447.14 
+    9610    311.91025    130.97111   -3365.7037   -2901.7609     472.4479    11446.481 
+    9620    312.52224    130.98603   -3366.2011    -2901.348    466.68927    11445.832 
+    9630    310.61312     130.9715   -3365.7167   -2903.7032    494.10973    11445.191 
+    9640    307.17584    130.94291   -3364.7637   -2907.8629    539.71782    11444.559 
+    9650    304.09736    130.88185   -3362.7285   -2910.4067    592.50642    11443.937 
+    9660     302.4362    130.79714   -3359.9048   -2910.0539    639.90038    11443.326 
+    9670    301.86504    130.76119   -3358.7064    -2909.705    656.77165    11442.727 
+    9680    301.77435    130.77397   -3359.1325    -2910.266    650.22315     11442.14 
+    9690    301.90553    130.76734   -3358.9114   -2909.8498    648.64441    11441.564 
+    9700    302.90439    130.80918    -3360.306   -2909.7587    620.88798    11441.001 
+    9710    305.54876    130.85542   -3361.8473   -2907.3667    578.03014    11440.449 
+    9720    309.28161    130.91899   -3363.9664   -2903.9334    523.63499    11439.908 
+    9730    311.72538    130.97724   -3365.9079   -2902.2401    490.08238    11439.377 
+    9740    310.48175    130.94398   -3364.7994   -2902.9814    532.58841    11438.854 
+    9750    305.27899    130.86509   -3362.1697   -2908.0903    634.12318    11438.342 
+    9760     298.8736     130.7234   -3357.4467   -2912.8949    771.70021    11437.842 
+    9770    295.63662    130.65505   -3355.1682   -2915.4311    849.35391    11437.355 
+    9780    298.18574    130.69524   -3356.5078   -2912.9792    829.70901    11436.885 
+    9790    304.03087    130.84699   -3361.5664   -2909.3435    732.38636     11436.43 
+    9800    308.43227    130.90364   -3363.4547   -2904.6851    678.75194    11435.989 
+    9810      309.389    130.94449   -3364.8163   -2904.6236    655.73171     11435.56 
+    9820    309.20478    130.94735   -3364.9117    -2904.993    650.04196    11435.144 
+    9830    311.58621     130.9963   -3366.5432   -2903.0824    597.89887     11434.74 
+    9840    316.80613    131.07312    -3369.104   -2897.8789    507.30369    11434.347 
+    9850    320.92896    131.18393   -3372.7976   -2895.4401    414.42821    11433.963 
+    9860    320.01362    131.12947   -3370.9825   -2894.9865     433.4292    11433.587 
+    9870    313.81089    131.05079   -3368.3598   -2901.5899    515.78327     11433.22 
+    9880    305.53941    130.90419   -3363.4731   -2909.0064    649.28439    11432.862 
+    9890    299.21519     130.7995   -3359.9832   -2914.9233    753.05794    11432.516 
+    9900    297.04137    130.74006   -3358.0021   -2916.1755    801.45219    11432.184 
+    9910    298.82519    130.76151   -3358.7171   -2914.2373    781.78912    11431.867 
+    9920    302.18487    130.79397   -3359.7989   -2910.3219    743.67238    11431.564 
+    9930     304.1639    130.83896   -3361.2986   -2908.8779    716.25452    11431.276 
+    9940    303.39638    130.86995   -3362.3318   -2911.0527    726.22258    11431.001 
+    9950     300.5113    130.78869    -3359.623   -2912.6352    804.30803    11430.741 
+    9960    297.71143    130.74853   -3358.2844   -2915.4612     867.5875    11430.495 
+    9970     297.2169    130.70973    -3356.991   -2914.9034    908.28216    11430.266 
+    9980    299.38293    130.71469   -3357.1564    -2911.847    904.21977    11430.054 
+    9990    303.00811     130.7639   -3358.7965   -2908.0949    865.72383    11429.859 
+   10000    306.41271     130.8167   -3360.5568   -2904.7911    825.76031     11429.68 
+Loop time of 2.50278 on 1 procs for 10000 steps with 500 atoms
 
-Performance: 265.040 ns/day, 0.091 hours/ns, 3067.589 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 345.216 ns/day, 0.070 hours/ns, 3995.560 timesteps/s
+100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.688      | 2.688      | 2.688      |   0.0 | 82.46
-Bond    | 0.00086093 | 0.00086093 | 0.00086093 |   0.0 |  0.03
-Neigh   | 0.03159    | 0.03159    | 0.03159    |   0.0 |  0.97
-Comm    | 0.093323   | 0.093323   | 0.093323   |   0.0 |  2.86
-Output  | 0.0014281  | 0.0014281  | 0.0014281  |   0.0 |  0.04
-Modify  | 0.35664    | 0.35664    | 0.35664    |   0.0 | 10.94
-Other   |            | 0.0881     |            |       |  2.70
+Pair    | 2.0969     | 2.0969     | 2.0969     |   0.0 | 83.78
+Bond    | 0.0007844  | 0.0007844  | 0.0007844  |   0.0 |  0.03
+Neigh   | 0.026091   | 0.026091   | 0.026091   |   0.0 |  1.04
+Comm    | 0.076576   | 0.076576   | 0.076576   |   0.0 |  3.06
+Output  | 0.0075617  | 0.0075617  | 0.0075617  |   0.0 |  0.30
+Modify  | 0.2441     | 0.2441     | 0.2441     |   0.0 |  9.75
+Other   |            | 0.05081    |            |       |  2.03
 
 Nlocal:    500 ave 500 max 500 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -171,4 +1076,4 @@
 Dangerous builds = 0
 
 #write_data      ${rep}/lj-out.data
-Total wall time: 0:00:03
+Total wall time: 0:00:02
diff -Naur lammps-19May17/examples/USER/misc/grem/lj-temper/2/log.lammps.2 lammps-20Jun17/examples/USER/misc/grem/lj-temper/2/log.lammps.2
--- lammps-19May17/examples/USER/misc/grem/lj-temper/2/log.lammps.2	2017-03-21 08:20:55.000000000 -0600
+++ lammps-20Jun17/examples/USER/misc/grem/lj-temper/2/log.lammps.2	2017-06-15 09:50:15.051966000 -0600
@@ -16,10 +16,6 @@
 
 #dump            dump all xyz 1000 ${rep}/dump.xyz
 
-thermo          100
-thermo_style    custom step temp pe etotal press vol
-timestep        1.0
-
 fix             fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
 fix             fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0
 fix             fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0
@@ -27,135 +23,1044 @@
 fix             fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0
 fix             fxgREM all grem ${lambda} -.03 -30000 fxnpt
 fix             fxgREM all grem 920 -.03 -30000 fxnpt
+
+thermo          10
+thermo_style    custom step temp f_fxgREM pe etotal press vol
 thermo_modify   press fxgREM_press
+timestep        1.0
 
 temper/grem     10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
 temper/grem     10000 100 920 fxgREM fxnpt 10294 98392 
 Neighbor list info ...
-  1 neighbor list requests
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 7
   ghost atom cutoff = 7
-  binsize = 3.5 -> bins = 7 7 7
-Memory usage per processor = 5.3797 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0     303.5147   -3379.1918   -2927.7367    939.06157    11374.376 
-     100    318.12855   -3389.1972   -2916.0051    732.24211    11375.313 
-     200    300.55209   -3378.8051   -2931.7566    879.17024    11377.778 
-     300    303.98225   -3382.1398   -2929.9893    688.68264    11381.592 
-     400    315.07191   -3384.8092   -2916.1636    538.20119    11386.698 
-     500    309.36576   -3382.7455   -2922.5874    478.65718    11393.035 
-     600    310.56557   -3382.7619   -2920.8192    337.42905    11400.274 
-     700    304.59438   -3382.4412   -2929.3802    343.41809    11408.201 
-     800    307.37357    -3384.554   -2927.3591    165.57164    11416.925 
-     900    316.86746   -3390.4013    -2919.085   -181.01119    11426.176 
-    1000    299.18538   -3381.9504   -2936.9349   -39.701634     11435.48 
-    1100    300.12698   -3382.5392   -2936.1231   -186.50374    11444.773 
-    1200    296.14975   -3382.3095   -2941.8092   -328.47519    11453.747 
-    1300    290.48513   -3379.3388   -2947.2642   -379.01155    11462.196 
-    1400    307.12598   -3390.0083   -2933.1817   -784.07577     11469.94 
-    1500    292.27399    -3382.948   -2948.2126   -757.50578     11476.37 
-    1600     298.4373   -3386.9034   -2943.0005   -916.53485    11481.206 
-    1700    284.99283   -3380.9051   -2956.9999   -761.53168    11484.379 
-    1800    296.30929   -3387.9389   -2947.2013   -939.04947    11486.001 
-    1900    274.95571   -3376.1525   -2967.1767   -557.57811     11485.93 
-    2000     286.6494   -3387.2487   -2960.8795   -874.00502    11484.534 
-    2100    301.45624   -3391.8264   -2943.4331   -1081.5931     11481.54 
-    2200    294.31641   -3388.9801   -2951.2068   -874.50856    11476.941 
-    2300    308.19066   -3397.6354   -2939.2252    -1180.813     11470.81 
-    2400    294.64485   -3394.5337   -2956.2718   -968.71497    11462.705 
-    2500    298.56162   -3398.2204   -2954.1326    -933.7456    11452.815 
-    2600    294.06753   -3394.6475   -2957.2443   -699.18137    11441.168 
-    2700    293.43299   -3392.0706   -2955.6113   -469.64296    11428.099 
-    2800    294.09756   -3396.3977   -2958.9499    -245.0764     11414.04 
-    2900    299.63675   -3400.8857   -2955.1988   -183.76834    11399.474 
-    3000    289.06398   -3398.5529   -2968.5921    99.751425    11384.569 
-    3100    307.44213   -3408.7747   -2951.4778   -8.3031637    11369.696 
-    3200    302.98498   -3406.3856   -2955.7184    182.98744    11355.058 
-    3300     291.9362   -3402.8973   -2968.6643    497.72457    11340.867 
-    3400    295.54663   -3410.1026   -2970.4993    587.20344    11327.555 
-    3500    304.27556   -3418.4127   -2965.8259    574.20245    11315.364 
-    3600    303.72416    -3418.133   -2966.3663    573.08992    11304.186 
-    3700    309.84914   -3426.5382   -2965.6611    418.30717    11294.016 
-    3800    317.00037   -3430.4681   -2958.9541    467.30843    11284.802 
-    3900    297.49383   -3424.0999   -2981.6004    779.41312    11276.818 
-    4000    299.31354   -3421.8877   -2976.6815    903.93135    11270.237 
-    4100    294.42695   -3423.8465   -2985.9087    1006.7998    11265.197 
-    4200    300.01777   -3428.3819   -2982.1283    922.16275    11261.965 
-    4300    292.77221   -3426.1312   -2990.6547    959.47941    11260.451 
-    4400    300.87895   -3431.0308   -2983.4961    790.75992    11260.593 
-    4500    290.78158   -3422.5048   -2989.9892    1001.9136    11262.315 
-    4600    297.70252    -3430.615   -2987.8051    741.34784    11265.627 
-    4700     303.5284   -3430.3888   -2978.9133    665.85341     11270.32 
-    4800    291.67229   -3426.7342   -2992.8938    674.67006    11276.471 
-    4900    297.00112   -3426.7467     -2984.98    532.96983    11283.928 
-    5000    301.01123   -3430.4774    -2982.746    304.12386    11292.466 
-    5100    302.29794   -3430.5071   -2980.8618      154.274    11301.776 
-    5200    298.81333   -3428.9592    -2984.497    71.617996    11311.612 
-    5300    287.74054   -3421.9947   -2994.0024    126.94546    11321.814 
-    5400     299.8741   -3430.5222   -2984.4822   -283.50833    11332.317 
-    5500    285.30311   -3421.1025   -2996.7357   -152.79946    11342.614 
-    5600     293.4497   -3423.1142     -2986.63   -384.69324    11352.571 
-    5700    292.90437   -3421.8788   -2986.2057   -385.78559    11361.964 
-    5800    295.75086   -3421.8274   -2981.9204    -538.6221    11370.715 
-    5900    285.54471   -3417.8008   -2993.0746    -584.6133    11378.554 
-    6000    279.42138   -3415.0373   -2999.4192   -496.44729    11385.309 
-    6100    292.98635   -3420.2915   -2984.4965    -807.7782    11390.881 
-    6200    285.18497   -3413.9471   -2989.7561   -720.47221     11394.96 
-    6300    296.76693   -3419.0502   -2977.6318   -883.05972    11397.626 
-    6400    288.53322   -3415.8922   -2986.7209   -743.81572    11398.671 
-    6500    301.89212   -3418.3134   -2969.2718   -760.06071    11398.197 
-    6600    295.43874    -3414.401   -2974.9583   -595.49387    11396.453 
-    6700    307.77134   -3414.4111   -2956.6245   -619.65168    11393.607 
-    6800    307.77881    -3415.132   -2957.3343   -598.73379    11389.666 
-    6900    299.95571   -3411.6113   -2965.4499   -414.64515    11384.775 
-    7000    310.48581   -3418.9557   -2957.1316    -554.8734    11379.061 
-    7100    297.78265   -3411.5928   -2968.6637   -204.17877    11372.511 
-    7200    308.16321   -3414.8796   -2956.5102   -168.32518    11365.403 
-    7300    305.49867   -3410.8638   -2956.4577   -63.088242    11357.993 
-    7400    302.44796   -3410.8142   -2960.9458    62.696434    11350.522 
-    7500    312.15684   -3419.0214   -2954.7118    27.395999    11343.127 
-    7600    307.34561   -3414.5741   -2957.4208    257.94209    11335.847 
-    7700    304.79016    -3411.896   -2958.5437    470.94979    11328.999 
-    7800    311.79257   -3417.7252   -2953.9574    385.82094    11322.846 
-    7900    316.24138   -3419.8749   -2949.4899    332.38484    11317.485 
-    8000    315.73781   -3421.0721    -2951.436    300.24782    11312.939 
-    8100    303.38025   -3416.1142   -2964.8591    623.97214    11309.099 
-    8200    313.53945   -3418.4381    -2952.072    462.62665    11306.275 
-    8300    312.90183   -3417.7579   -2952.3402    535.34718    11304.458 
-    8400    302.89319   -3412.1607     -2961.63    754.08676    11303.725 
-    8500    321.89652    -3422.325   -2943.5284    382.37676    11304.219 
-    8600    308.02194   -3419.4464   -2961.2871    471.90335     11305.76 
-    8700    310.12893   -3419.2625   -2957.9692    389.78683     11308.17 
-    8800    306.85617   -3418.0084   -2961.5831    425.37989    11311.375 
-    8900    287.92832   -3407.5424   -2979.2708    659.46236    11315.622 
-    9000    278.06342   -3403.7402    -2990.142    757.54946    11321.103 
-    9100    290.97422   -3412.7395   -2979.9374    406.79415    11327.735 
-    9200    285.14294   -3408.7977   -2984.6692    329.51839    11335.252 
-    9300    280.67249   -3406.8005   -2989.3214    234.83036     11343.32 
-    9400    289.42707   -3416.0941   -2985.5933   -28.179186    11351.699 
-    9500    285.62232   -3407.4208   -2982.5793    10.204022    11360.293 
-    9600    285.51121   -3409.1935   -2984.5173   -102.42078    11368.884 
-    9700    280.01648    -3404.052   -2987.5487   -91.259523    11377.233 
-    9800    289.42587   -3410.2875   -2979.7884   -383.72706    11385.424 
-    9900    291.01583   -3408.3435   -2975.4795   -514.96551    11393.129 
-   10000    290.66211   -3409.5137   -2977.1759   -667.48493    11399.792 
-Loop time of 3.25989 on 1 procs for 10000 steps with 500 atoms
+  binsize = 3.5, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes
+Step Temp f_fxgREM PotEng TotEng Press Volume 
+       0     303.5147    121.37576   -3379.1918   -2927.7367    939.06157    11374.376 
+      10    302.01819    121.39208   -3379.7359   -2930.5067    955.34812    11374.385 
+      20    299.66358    121.35742   -3378.5808    -2932.854    998.03963    11374.412 
+      30    297.90005    121.29795   -3376.5984   -2933.4946    1044.5312    11374.459 
+      40    297.80982    121.28845   -3376.2818   -2933.3122    1054.8591    11374.525 
+      50    299.23154    121.29836   -3376.6121   -2931.5279    1041.3766    11374.611 
+      60    302.03518     121.3687   -3378.9567   -2929.7023    989.46264    11374.717 
+      70    306.89734    121.46445   -3382.1482   -2925.6616    909.21372    11374.842 
+      80    312.96036    121.61757   -3387.2525   -2921.7477    798.74753    11374.984 
+      90    317.17373    121.67419   -3389.1395   -2917.3676    741.54767    11375.141 
+     100    318.12855    121.67592   -3389.1972   -2916.0051    732.24211    11375.313 
+     110    317.40874    121.63553   -3387.8509   -2915.7295    752.10626    11375.498 
+     120    317.26883    121.64121   -3388.0404   -2916.1271    747.01078    11375.698 
+     130    318.44405    121.66687   -3388.8957   -2915.2343    716.45621    11375.912 
+     140    320.49327    121.72022   -3390.6741   -2913.9647    662.18511     11376.14 
+     150    321.57523    121.72069   -3390.6897   -2912.3709     631.6531     11376.38 
+     160     319.8381    121.66628   -3388.8758   -2913.1409    645.43574    11376.633 
+     170    314.72914    121.61398   -3387.1325   -2918.9968    690.12596    11376.897 
+     180    307.88565    121.47522   -3382.5075   -2924.5509    787.49791    11377.175 
+     190     302.4306    121.38539   -3379.5129   -2929.6703    860.06931    11377.468 
+     200    300.55209    121.36415   -3378.8051   -2931.7566    879.17024    11377.778 
+     210     302.1658    121.35469   -3378.4897   -2929.0409    861.25419    11378.104 
+     220    306.03052    121.42929   -3380.9764   -2925.7792    784.32025    11378.447 
+     230    311.24302    121.51255   -3383.7517   -2920.8013    683.50702    11378.804 
+     240    317.19613    121.63306   -3387.7686   -2915.9634    557.05248    11379.175 
+     250    321.84027    121.77732   -3392.5772   -2913.8642    433.86307    11379.556 
+     260    322.49145    121.77838   -3392.6128   -2912.9312    405.00168    11379.945 
+     270    319.15693    121.73888    -3391.296   -2916.5742    434.93244    11380.343 
+     280    313.97609    121.65023    -3388.341   -2921.3254    510.85834    11380.749 
+     290    308.48891    121.54438   -3384.8125   -2925.9586    605.15694    11381.164 
+     300    303.98225    121.46419   -3382.1398   -2929.9893    688.68264    11381.592 
+     310    301.16194    121.35538   -3378.5127   -2930.5572    772.56756    11382.032 
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+     810    304.85262     121.4546   -3381.8199   -2928.3748    199.62236    11417.834 
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+     860    308.14872    121.51752   -3383.9175   -2925.5696    66.802979    11422.449 
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+     900    316.86746    121.71204   -3390.4013    -2919.085   -181.01119    11426.176 
+     910    312.83916    121.63073    -3387.691   -2922.3665   -122.44293    11427.101 
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+     930    298.70537    121.40199   -3380.0665   -2935.7648    85.194278    11428.946 
+     940    293.16469    121.24629   -3374.8762   -2938.8159    191.47072     11429.87 
+     950    290.52469    121.25346   -3375.1154   -2942.9819    203.84747    11430.798 
+     960    291.09669    121.26724   -3375.5747   -2942.5904    178.59821     11431.73 
+     970    293.99694    121.32293   -3377.4311   -2940.1329    112.43402    11432.665 
+     980    297.31974    121.40213    -3380.071   -2937.8304    32.375746    11433.603 
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+    1050    305.62588    121.56886   -3385.6285   -2931.0332   -184.60439     11440.16 
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+    1410    310.72443     111.7597     -3391.99    -2929.811   -903.86882    11470.656 
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+    1480     290.9146    111.41574   -3380.5247   -2947.8112   -685.08466      11475.2 
+    1490     291.6478    111.44708   -3381.5692   -2947.7652   -719.96734    11475.792 
+    1500    292.27399    111.48844    -3382.948   -2948.2126   -757.50578     11476.37 
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+    1520    294.51586    111.45732   -3381.9108   -2943.8408    -796.1939    11477.482 
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+    1540    305.12499     111.6403   -3388.0099   -2934.1596   -977.38849    11478.532 
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+    1580    308.49422    111.77435   -3392.4784   -2933.6166   -1058.3039    11480.397 
+    1590    302.44777    111.67376   -3389.1252   -2939.2571    -970.9529    11480.811 
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+    1630    286.42562     121.4184   -3380.6132   -2954.5768   -688.64573    11482.293 
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+    1690    282.43713     121.3773   -3379.2432   -2959.1394   -689.31476    11484.119 
+    1700    284.99283    121.42715   -3380.9051   -2956.9999   -761.53168    11484.379 
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+    1720    296.08582     121.6352     -3387.84   -2947.4348   -995.24633    11484.854 
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+    1740    302.15032    121.73698   -3391.2328   -2941.8071   -1099.7073    11485.253 
+    1750    298.07233    121.65919   -3388.6396   -2945.2796   -1020.8589    11485.421 
+    1760    290.93001    121.53778   -3384.5926   -2951.8563   -892.10072    11485.569 
+    1770    285.26086    121.43907   -3381.3025   -2956.9986   -786.22861      11485.7 
+    1780    284.88806    121.44393   -3381.4644    -2957.715    -771.2769    11485.816 
+    1790    289.64063    121.48617   -3382.8723   -2952.0538   -822.87904    11485.916 
+    1800    296.30929    121.63817   -3387.9389   -2947.2013   -939.04947    11486.001 
+    1810    301.13771     121.7255     -3390.85   -2942.9304    -1015.958    11486.068 
+    1820    301.47473    121.71962    -3390.654   -2942.2332   -1015.8598    11486.115 
+    1830    297.01319    121.63483   -3387.8276    -2946.043   -940.39404    11486.143 
+    1840    289.90986    121.50232   -3383.4108   -2952.1919    -821.5028    11486.153 
+    1850    283.25206    121.42911   -3380.9702   -2959.6543   -726.30851    11486.147 
+    1860    278.66258    121.30252   -3376.7507   -2962.2613   -628.04206    11486.126 
+    1870    276.10297     121.2717   -3375.7234   -2965.0412   -584.08784    11486.094 
+    1880    274.89473    121.24934   -3374.9781    -2966.093   -555.60277     11486.05 
+    1890    274.54298    121.29759   -3376.5863   -2968.2244   -563.00854    11485.995 
+    1900    274.95571    121.28457   -3376.1525   -2967.1767   -557.57811     11485.93 
+    1910    276.40533    121.29814   -3376.6048   -2965.4728   -577.78348    11485.854 
+    1920    279.06323    121.37291    -3379.097   -2964.0116    -639.4629    11485.767 
+    1930    282.47767    121.45348   -3381.7827   -2961.6186   -715.80565    11485.667 
+    1940    285.48772    121.49126    -3383.042   -2958.4007   -775.98055    11485.553 
+    1950    287.34844    121.52401   -3384.1337   -2956.7247   -823.07479    11485.425 
+    1960    288.21792    121.54289    -3384.763   -2956.0607   -852.59982    11485.281 
+    1970    288.98139    121.59131   -3386.3769    -2956.539   -886.92028     11485.12 
+    1980    289.73397    121.61585   -3387.1949   -2956.2376   -905.93976    11484.942 
+    1990    289.27373     121.6461   -3388.2033   -2957.9305   -911.54108    11484.747 
+    2000     286.6494    121.61746   -3387.2487   -2960.8795   -874.00502    11484.534 
+    2010    282.84677    121.53185   -3384.3952    -2963.682   -804.18466    11484.304 
+    2020    279.86052    121.45311   -3381.7704   -2965.4991   -745.93595    11484.059 
+    2030    279.04789    121.44124   -3381.3748   -2966.3122   -735.05376    11483.799 
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+    2060    286.43496    121.49593   -3383.1977   -2957.1474    -849.1452    11482.932 
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+    2090    299.01064    121.69984   -3389.9948   -2945.2392    -1053.971    11481.917 
+    2100    301.45624    121.75479   -3391.8264   -2943.4331   -1081.5931     11481.54 
+    2110    299.33318     121.6876   -3389.5868   -2944.3514   -1011.2385    11481.143 
+    2120    291.86971    121.55923   -3385.3075   -2951.1734   -864.31793    11480.725 
+    2130    281.47448    121.38978   -3379.6592   -2960.9873   -675.87884    11480.292 
+    2140    272.37144    121.27133   -3375.7109   -2970.5791   -524.70277    11479.845 
+    2150    268.35365    121.21294   -3373.7648   -2974.6091   -451.81594    11479.387 
+    2160    270.64645    121.26049   -3375.3496   -2972.7835   -486.39362    11478.921 
+    2170    277.31677    121.36729   -3378.9095   -2966.4219     -591.385    11478.445 
+    2180    285.30388      121.502   -3383.3999    -2959.032   -722.74702    11477.958 
+    2190    291.79802    121.60187   -3386.7289   -2952.7014     -825.424    11477.457 
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+    2210    292.77892    111.65778   -3388.5928   -2953.1063   -913.32777    11476.407 
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+    2230    287.17962    111.57295   -3385.7649    -2958.607    -834.6994    11475.287 
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+    2250    290.43451    111.64681    -3388.227   -2956.2277   -896.43797    11474.102 
+    2260    295.02086    111.75269   -3391.7563   -2952.9352    -980.6381    11473.484 
+    2270    299.94988    111.80908   -3393.6358   -2947.4831   -1049.9623    11472.847 
+    2280    304.16444    111.89709   -3396.5695    -2944.148   -1125.4267     11472.19 
+    2290    306.92223    111.92938   -3397.6461   -2941.1226   -1167.0169    11471.511 
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+    8270    310.08291    102.52095   -3417.3649     -2956.14    540.93381    11304.901 
+    8280    314.65311    102.57231   -3419.0769   -2951.0543    486.42168    11304.744 
+    8290    316.60623    102.60359   -3420.1196   -2949.1919    466.39209    11304.596 
+    8300    312.90183    102.53274   -3417.7579   -2952.3402    535.34718    11304.458 
+    8310    305.50434    102.39385   -3413.1283   -2958.7137     661.5729    11304.329 
+    8320    300.11671    102.30144   -3410.0479    -2963.647    753.27998    11304.213 
+    8330    301.04861    102.28154   -3409.3848   -2961.5978    764.30692    11304.111 
+    8340    307.56636    102.39808   -3413.2694   -2955.7877    673.32594    11304.023 
+    8350    315.64299    102.53071   -3417.6902   -2948.1952    560.91912    11303.947 
+    8360    320.82215    102.63505   -3421.1682   -2943.9695    482.82386    11303.883 
+    8370     320.3142    102.60932   -3420.3106   -2943.8675    502.19091    11303.827 
+    8380    314.68179    102.51725   -3417.2416   -2949.1763    590.29164    11303.781 
+    8390    307.35495    102.40341    -3413.447   -2956.2798    699.30425    11303.747 
+    8400    302.89319    102.36482   -3412.1607     -2961.63    754.08676    11303.725 
+    8410    303.80412     102.3844   -3412.8135   -2960.9279    739.65753    11303.717 
+    8420    308.39229    102.47984   -3415.9947   -2957.2846    662.48339    11303.724 
+    8430    311.35051    102.53872   -3417.9575   -2954.8472    607.56917    11303.742 
+    8440    309.00725    102.50882   -3416.9608   -2957.3359    625.21106    11303.773 
+    8450     303.0839    102.42442   -3414.1472   -2963.3329    690.65223    11303.815 
+    8460    298.68768    102.34742   -3411.5808   -2967.3055    741.02779     11303.87 
+    8470    299.69771    102.33702    -3411.234   -2965.4564    722.14167    11303.939 
+    8480    306.42395    102.43354   -3414.4515   -2958.6691    616.27733    11304.022 
+    8490    315.54597    102.57861   -3419.2869   -2949.9362    475.09286    11304.116 
+    8500    321.89652    102.66975    -3422.325   -2943.5284    382.37676    11304.219 
+    8510    321.57223    102.66699   -3422.2328   -2943.9185    385.37704     11304.33 
+    8520    314.37995    102.55545   -3418.5151   -2950.8988    487.49536    11304.448 
+    8530     304.4993    102.41487    -3413.829   -2960.9093     619.0431    11304.575 
+    8540    298.74772    102.37673   -3412.5576    -2968.193    672.80222    11304.714 
+    8550     301.6323    102.43471   -3414.4904   -2965.8352    617.93598    11304.865 
+    8560    310.32824    102.59331    -3419.777   -2958.1872    478.78791    11305.028 
+    8570    317.01382    102.71744   -3423.9148   -2952.3808    367.87015    11305.201 
+    8580    317.74303     102.6954   -3423.1801   -2950.5615    362.18441     11305.38 
+    8590    313.77817    102.63333   -3421.1109   -2954.3897    412.41062    11305.566 
+    8600    308.02194    102.58339   -3419.4464   -2961.2871    471.90335     11305.76 
+    8610    303.59903    102.53406    -3417.802   -2966.2214    516.13965    11305.963 
+    8620    302.88535    102.49798   -3416.5992   -2966.0802    522.29894    11306.176 
+    8630    305.55276    102.56481    -3418.827   -2964.3404    461.82938    11306.398 
+    8640    308.64857    102.64618   -3421.5395   -2962.4481    394.00001     11306.63 
+    8650    309.66225    102.68389   -3422.7963   -2962.1972    361.61444    11306.868 
+    8660    308.97524     102.6601   -3422.0035   -2962.4262    370.01922    11307.114 
+    8670    308.49234     102.6395   -3421.3167   -2962.4577    378.11175    11307.367 
+    8680    309.48674    102.64157   -3421.3858   -2961.0478    368.75306    11307.628 
+    8690    310.80383    102.59733   -3419.9111   -2957.6139    376.32587    11307.895 
+    8700    310.12893    102.57787   -3419.2625   -2957.9692    389.78683     11308.17 
+    8710    307.06701    102.48648    -3416.216   -2959.4771    448.52691    11308.452 
+    8720     304.3609    102.45189    -3415.063   -2962.3493    481.69787    11308.743 
+    8730    304.92854    102.45141   -3415.0472   -2961.4891    477.72206    11309.043 
+    8740    307.78938     102.4899     -3416.33   -2958.5166    441.74481    11309.352 
+    8750    309.79398    102.53908   -3417.9693   -2957.1743    408.87798    11309.669 
+    8760    309.56515    102.52265   -3417.4217    -2956.967    417.35016    11309.995 
+    8770    308.71966    102.53231   -3417.7435   -2958.5464    420.92664    11310.328 
+    8780    308.42018    102.55428    -3418.476   -2959.7244    414.78707    11310.669 
+    8790    308.18917    102.54973   -3418.3244   -2959.9163    416.50939    11311.018 
+    8800    306.85617    102.54025   -3418.0084   -2961.5831    425.37989    11311.375 
+    8810    302.68015       112.45   -3415.0001   -2964.7863    550.58788    11311.741 
+    8820    295.06565    112.32197   -3410.7324   -2971.8446    657.43846    11312.118 
+    8830    287.43599    112.21335   -3407.1117   -2979.5725    755.53188    11312.507 
+    8840    283.26323    112.19013   -3406.3378   -2985.0052    788.92367     11312.91 
+    8850    283.69155    112.16477   -3405.4924   -2983.5227    780.74579    11313.328 
+    8860    286.84529    112.23221   -3407.7404   -2981.0798    711.83515    11313.761 
+    8870    289.65279    112.27021   -3409.0069   -2978.1703    655.90054    11314.208 
+    8880    290.55954     112.2646   -3408.8201   -2976.6349    635.60483    11314.667 
+    8890    289.53001    112.23842   -3407.9475   -2977.2935    644.74225    11315.138 
+    8900    287.92832    112.22627   -3407.5424   -2979.2708    659.46236    11315.622 
+    8910    287.68299    112.26053   -3408.6842   -2980.7776    650.61043    11316.118 
+    8920    289.37074    112.27963   -3409.3211    -2978.904    633.34421    11316.627 
+    8930    292.16422    112.34091   -3411.3636   -2976.7915     590.4675    11317.147 
+    8940    294.83192     112.3803   -3412.6767   -2974.1366    556.06469     11317.68 
+    8950    296.43376    112.39792    -3413.264   -2972.3412    536.95027    11318.223 
+    8960    296.42915    112.36904   -3412.3012   -2971.3853    548.12171    11318.776 
+    8970    293.90232    112.35321   -3411.7735   -2974.6161    573.68475     11319.34 
+    8980     288.2636    112.28139   -3409.3796   -2980.6094    640.65982    11319.915 
+    8990    281.75228    112.19099   -3406.3663   -2987.2811    714.63362    11320.502 
+    9000    278.06342    112.11221   -3403.7402    -2990.142    757.54946    11321.103 
+    9010    278.24044    112.13347   -3404.4491   -2990.5875    729.73225    11321.718 
+    9020      280.952     112.1771   -3405.9035   -2988.0087    672.71807    11322.347 
+    9030    285.18758    112.30539   -3410.1796   -2985.9846    571.95995    11322.989 
+    9040    290.15188    112.36692   -3412.2308   -2980.6518    493.24984    11323.642 
+    9050    293.91993    112.43618   -3414.5395   -2977.3558    421.59165    11324.305 
+    9060    295.30954    112.45378   -3415.1261   -2975.8755    388.52328    11324.976 
+    9070    295.28214     112.4634   -3415.4465   -2976.2367    369.82512    11325.655 
+    9080    294.96454    112.44453   -3414.8176   -2976.0802    366.59152    11326.341 
+    9090    293.74912    112.43032   -3414.3441   -2977.4145    371.66433    11327.034 
+    9100    290.97422    112.38218   -3412.7395   -2979.9374    406.79415    11327.735 
+    9110     286.9424    112.30902   -3410.3007   -2983.4957    465.04465    11328.444 
+    9120    282.66758    112.25547   -3408.5157    -2988.069     517.9831    11329.162 
+    9130    279.35291    112.17445   -3405.8151   -2990.2988    568.90646    11329.889 
+    9140    278.47221    112.13019   -3404.3398   -2990.1335    577.72471    11330.628 
+    9150    280.90917    112.16882   -3405.6274   -2987.7963    521.12054    11331.378 
+    9160    285.19775    112.23827   -3407.9424   -2983.7323    432.87276    11332.138 
+    9170    288.55689    112.29617   -3409.8725    -2980.666    356.14862    11332.906 
+    9180    289.10316     112.3386   -3411.2866   -2981.2675    310.78215    11333.682 
+    9190    287.29679    112.28248    -3409.416   -2982.0838    325.33627    11334.464 
+    9200    285.14294    112.26393   -3408.7977   -2984.6692    329.51839    11335.252 
+    9210    284.58233    112.24429    -3408.143   -2984.8483    318.88752    11336.047 
+    9220    287.12216    112.26454   -3408.8181   -2981.7457    264.88469    11336.848 
+    9230    292.71659    112.38709    -3412.903   -2977.5092    144.48506    11337.654 
+    9240    299.31723    112.47919    -3415.973   -2970.7613     28.37347    11338.464 
+    9250    304.06172    112.52849   -3417.6162   -2965.3474   -52.428205    11339.274 
+    9260    305.28094    112.56615   -3418.8716   -2964.7893     -94.2179    11340.084 
+    9270    302.91079    112.51217   -3417.0724   -2966.5155   -63.846936    11340.893 
+    9280    297.44503    112.42611   -3414.2037   -2971.7768    10.963101      11341.7 
+    9290    289.61498    112.30066    -3410.022   -2979.2416    124.10785    11342.509 
+    9300    280.67249    112.20401   -3406.8005   -2989.3214    234.83036     11343.32 
+    9310    272.96168    112.12012   -3404.0039    -2997.994     326.4095    11344.136 
+    9320     269.3507    112.09667   -3403.2222   -3002.5834    355.32865    11344.958 
+    9330    270.67998    112.16748   -3405.5826   -3002.9667    303.79862    11345.787 
+    9340     274.2089    112.18408   -3406.1362   -2998.2712    250.76017    11346.623 
+    9350    277.36176    112.22981   -3407.6604   -2995.1058    186.80097    11347.463 
+    9360    280.24475    112.26306   -3408.7688   -2991.9259    130.92224    11348.307 
+    9370    284.24341    112.34255   -3411.4183   -2988.6278    55.455202    11349.154 
+    9380    288.70811    112.42198   -3414.0659   -2984.6345   -13.589289    11350.002 
+    9390    290.91585    112.48333    -3416.111   -2983.3957    -49.55133    11350.851 
+    9400    289.42707    112.48282   -3416.0941   -2985.5933   -28.179186    11351.699 
+    9410    285.61854    112.41981   -3413.9937   -2989.1578    34.413115    11352.548 
+    9420    282.26883    112.36048    -3412.016   -2992.1625    86.438158    11353.397 
+    9430    281.11902     112.3301   -3411.0033   -2992.8601    103.34353    11354.248 
+    9440    281.58792    112.23988   -3407.9961   -2989.1554    126.40651    11355.101 
+    9450    281.58545    112.17727   -3405.9089   -2987.0719     142.0187    11355.958 
+    9460    279.76031    112.10388   -3403.4628   -2987.3405     175.6611    11356.817 
+    9470    277.11445    112.07592   -3402.5305   -2990.3438    195.66591    11357.681 
+    9480    276.24296    112.04597   -3401.5324    -2990.642     198.1981    11358.548 
+    9490    279.18678    112.10317   -3403.4391   -2988.1699    131.96405    11359.419 
+    9500    285.62232    112.22262   -3407.4208   -2982.5793    10.204022    11360.293 
+    9510    292.92138     112.3565   -3411.8834    -2976.185   -123.66568    11361.168 
+    9520    298.23784    112.46912   -3415.6372    -2972.031   -228.96731     11362.04 
+    9530    300.44065    112.50596   -3416.8654   -2969.9827   -274.29938    11362.909 
+    9540     300.1625    112.49335   -3416.4449    -2969.976   -274.83813    11363.774 
+    9550    298.28409    112.46184   -3415.3945   -2971.7195   -250.45164    11364.633 
+    9560    294.90643    112.39352   -3413.1173   -2974.4663   -199.16543    11365.488 
+    9570    290.40096    112.35764   -3411.9212   -2979.9718   -153.13997     11366.34 
+    9580    286.29201    112.28111   -3409.3702   -2983.5326   -96.522516     11367.19 
+    9590    284.43019    112.24597    -3408.199   -2985.1307   -75.265393    11368.037 
+    9600    285.51121    112.27581   -3409.1935   -2984.5173   -102.42078    11368.884 
+    9610    288.45354    112.34055   -3411.3518    -2982.299   -156.37938    11369.729 
+    9620    291.32182    112.36459   -3412.1531    -2978.834   -190.69292    11370.572 
+    9630    292.39753    112.34679   -3411.5598   -2976.6406   -191.05473    11371.411 
+    9640    290.87259    112.30526   -3410.1755   -2977.5245   -160.91219    11372.247 
+    9650    287.48488     112.2523   -3408.4099   -2980.7979   -115.67801    11373.081 
+    9660    284.41335    112.17697    -3405.899   -2982.8557   -70.471247    11373.913 
+    9670    282.82188    112.12245   -3404.0816   -2983.4055   -50.822758    11374.744 
+    9680    281.77842     112.0967   -3403.2233   -2984.0993   -52.622951    11375.574 
+    9690     280.6217    112.08879   -3402.9598   -2985.5563   -63.071851    11376.404 
+    9700    280.01648    112.12156    -3404.052   -2987.5487   -91.259523    11377.233 
+    9710    280.63233    112.14306   -3404.7687   -2987.3494   -118.33614     11378.06 
+    9720    281.49434    112.20016    -3406.672   -2987.9705    -153.2615    11378.886 
+    9730    280.71403    112.17063   -3405.6877   -2988.1468   -136.13915    11379.709 
+    9740     277.5257    112.10088   -3403.3627   -2990.5643   -84.219794     11380.53 
+    9750    273.74903     112.0686   -3402.2867   -2995.1057   -47.262096    11381.349 
+    9760    272.67467    112.06158   -3402.0527   -2996.4698   -49.270034    11382.169 
+    9770     275.6271    112.12555   -3404.1849   -2994.2105    -119.5902    11382.987 
+    9780    281.13705     112.2005   -3406.6835   -2988.5134   -221.11487    11383.804 
+    9790    286.56255    112.26217   -3408.7391    -2982.499   -317.76211    11384.616 
+    9800    289.42587    112.30862   -3410.2875   -2979.7884   -383.72706    11385.424 
+    9810     288.5641    112.31641   -3410.5471   -2981.3299   -398.67032    11386.224 
+    9820    285.09817    112.22935   -3407.6449    -2983.583   -349.83673    11387.017 
+    9830    281.59835    112.18914   -3406.3045   -2987.4483   -315.26173    11387.804 
+    9840    280.34136    112.17445   -3405.8149   -2988.8283   -309.04836    11388.586 
+    9850     282.1127    112.15105   -3405.0351   -2985.4139    -326.8267    11389.361 
+    9860      285.987    112.19812    -3406.604     -2981.22    -392.3815    11390.131 
+    9870    290.07281    112.22891   -3407.6304   -2976.1691      -455.73    11390.894 
+    9880    292.98661    112.26374   -3408.7915   -2972.9961   -509.79706    11391.648 
+    9890     293.4771    112.31718   -3410.5726   -2974.0477   -548.94532    11392.394 
+    9900    291.01583    112.25031   -3408.3435   -2975.4795   -514.96551    11393.129 
+    9910     288.3146    102.21877   -3407.2925   -2978.4464    -552.6703    11393.854 
+    9920    289.81888     102.2633   -3408.7767   -2977.6931   -595.04901    11394.569 
+    9930    295.20081    102.38658   -3412.8859    -2973.797   -695.95493    11395.273 
+    9940    301.57118    102.49325   -3416.4418   -2967.8775   -794.95454    11395.964 
+    9950    305.76964    102.57072    -3419.024   -2964.2148   -862.85164     11396.64 
+    9960    306.04627     102.5489   -3418.2967    -2963.076    -860.0359    11397.301 
+    9970     302.3909    102.50659   -3416.8863   -2967.1028     -818.623    11397.945 
+    9980    296.77037    102.38306   -3412.7686   -2971.3451   -733.14902    11398.574 
+    9990    292.19734    102.29924   -3409.9746   -2975.3532     -674.286    11399.189 
+   10000    290.66211    102.28541   -3409.5137   -2977.1759   -667.48493    11399.792 
+Loop time of 2.5027 on 1 procs for 10000 steps with 500 atoms
 
-Performance: 265.040 ns/day, 0.091 hours/ns, 3067.591 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 345.227 ns/day, 0.070 hours/ns, 3995.683 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.5437     | 2.5437     | 2.5437     |   0.0 | 78.03
-Bond    | 0.00067735 | 0.00067735 | 0.00067735 |   0.0 |  0.02
-Neigh   | 0.017251   | 0.017251   | 0.017251   |   0.0 |  0.53
-Comm    | 0.08847    | 0.08847    | 0.08847    |   0.0 |  2.71
-Output  | 0.0010381  | 0.0010381  | 0.0010381  |   0.0 |  0.03
-Modify  | 0.33628    | 0.33628    | 0.33628    |   0.0 | 10.32
-Other   |            | 0.2725     |            |       |  8.36
+Pair    | 2.0312     | 2.0312     | 2.0312     |   0.0 | 81.16
+Bond    | 0.00069571 | 0.00069571 | 0.00069571 |   0.0 |  0.03
+Neigh   | 0.013799   | 0.013799   | 0.013799   |   0.0 |  0.55
+Comm    | 0.073534   | 0.073534   | 0.073534   |   0.0 |  2.94
+Output  | 0.0074136  | 0.0074136  | 0.0074136  |   0.0 |  0.30
+Modify  | 0.23759    | 0.23759    | 0.23759    |   0.0 |  9.49
+Other   |            | 0.1385     |            |       |  5.53
 
 Nlocal:    500 ave 500 max 500 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -171,4 +1076,4 @@
 Dangerous builds = 0
 
 #write_data      ${rep}/lj-out.data
-Total wall time: 0:00:03
+Total wall time: 0:00:02
diff -Naur lammps-19May17/examples/USER/misc/grem/lj-temper/3/log.lammps.3 lammps-20Jun17/examples/USER/misc/grem/lj-temper/3/log.lammps.3
--- lammps-19May17/examples/USER/misc/grem/lj-temper/3/log.lammps.3	2017-03-21 08:20:55.000000000 -0600
+++ lammps-20Jun17/examples/USER/misc/grem/lj-temper/3/log.lammps.3	2017-06-15 09:50:15.051966000 -0600
@@ -16,10 +16,6 @@
 
 #dump            dump all xyz 1000 ${rep}/dump.xyz
 
-thermo          100
-thermo_style    custom step temp pe etotal press vol
-timestep        1.0
-
 fix             fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
 fix             fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0
 fix             fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0
@@ -27,135 +23,1044 @@
 fix             fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0
 fix             fxgREM all grem ${lambda} -.03 -30000 fxnpt
 fix             fxgREM all grem 930 -.03 -30000 fxnpt
+
+thermo          10
+thermo_style    custom step temp f_fxgREM pe etotal press vol
 thermo_modify   press fxgREM_press
+timestep        1.0
 
 temper/grem     10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
 temper/grem     10000 100 930 fxgREM fxnpt 10294 98392 
 Neighbor list info ...
-  1 neighbor list requests
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 7
   ghost atom cutoff = 7
-  binsize = 3.5 -> bins = 7 7 7
-Memory usage per processor = 5.38075 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0      290.839   -3356.3647   -2923.7637    13.376266    11488.157 
-     100    285.69508   -3350.6878    -2925.738    167.78531    11487.986 
-     200    303.33832   -3362.4442   -2911.2515   -285.77881    11487.825 
-     300    296.08102   -3356.4942   -2916.0962   -14.958212    11487.267 
-     400    293.47704   -3361.3097   -2924.7849   -10.620913    11486.528 
-     500     299.4194   -3361.7955   -2916.4318   -50.507149    11485.642 
-     600    305.29691   -3363.5524   -2909.4464    -108.7678    11484.625 
-     700    303.76824   -3363.3253    -2911.493    -104.4867    11483.395 
-     800    294.51417   -3359.4431   -2921.3756    69.012038    11481.959 
-     900    317.06683   -3376.5605   -2904.9476   -394.53967    11480.603 
-    1000    295.23442   -3359.4678   -2920.3289    140.84436    11479.118 
-    1100    295.40528   -3359.5295   -2920.1365    238.50053     11477.82 
-    1200     296.4057   -3358.2915   -2917.4104     187.0124    11476.739 
-    1300    301.90051   -3364.4524   -2915.3982    37.401199    11475.788 
-    1400    292.85338   -3358.8438   -2923.2466    166.77089    11474.892 
-    1500    306.57141   -3367.7234   -2911.7217   -37.617278    11474.193 
-    1600    303.60667   -3363.5842   -2911.9923    59.354855    11473.503 
-    1700    309.11038   -3368.2542   -2908.4759   -77.354272    11473.036 
-    1800    300.88534   -3360.8762   -2913.3321    157.35644    11472.739 
-    1900    300.76857   -3362.1419   -2914.7714    64.474646    11472.846 
-    2000    304.83747   -3362.6904   -2909.2678    74.697763    11473.205 
-    2100    303.13383   -3361.2408   -2910.3522    23.427206    11473.697 
-    2200    310.28177   -3369.0928   -2907.5722    -54.59024    11474.389 
-    2300    301.49445   -3364.3099   -2915.8597    57.698577    11475.107 
-    2400    302.32605   -3363.1745   -2913.4874   -101.51258    11475.951 
-    2500     312.1335   -3371.5673   -2907.2924   -298.61384    11476.757 
-    2600    311.48564   -3369.8118   -2906.5005   -248.29721    11477.348 
-    2700    302.70772   -3366.2003   -2915.9455   -112.41764    11477.885 
-    2800    296.91863   -3362.2907   -2920.6467   -11.436148    11478.398 
-    2900    295.20791   -3360.1207   -2921.0213    28.151935    11478.849 
-    3000     298.7181   -3363.3108   -2918.9903   -24.285938    11479.232 
-    3100    299.63105   -3361.6655    -2915.987   -85.460877    11479.532 
-    3200     299.2326   -3362.7204   -2917.6346   -1.4187391     11479.74 
-    3300    292.01842   -3359.6831   -2925.3278    111.54019    11479.801 
-    3400    300.40417   -3364.1372   -2917.3087   -35.829416    11479.821 
-    3500    303.01655   -3366.1156   -2915.4014    -213.6144    11479.867 
-    3600    300.80325   -3367.3344   -2919.9124   -108.94713    11479.727 
-    3700    301.93871   -3365.3419    -2916.231   -108.25614    11479.485 
-    3800    298.59542   -3364.1482   -2920.0102   -73.755956    11479.116 
-    3900    296.82227   -3366.2208   -2924.7202    -102.3413    11478.537 
-    4000    298.85366   -3363.1199   -2918.5977   -141.73373    11477.785 
-    4100    285.93508   -3361.0953   -2935.7885    33.105452    11476.764 
-    4200    294.13198   -3366.6662   -2929.1672   -61.017319    11475.527 
-    4300    289.62881   -3360.4118   -2929.6109    72.508715    11474.117 
-    4400    292.16548   -3363.2769   -2928.7029    69.460552    11472.679 
-    4500    296.10391   -3364.7776   -2924.3455   -44.256514    11471.222 
-    4600    298.19488   -3367.9838   -2924.4415   -79.787912    11469.536 
-    4700    285.80539   -3358.8854   -2933.7716    197.88821    11467.664 
-    4800    306.36811   -3371.2406   -2915.5413    -88.96311    11465.916 
-    4900    292.49926   -3361.8643   -2926.7938    185.57775     11464.23 
-    5000    290.88226   -3361.5861   -2928.9208    259.04414    11462.735 
-    5100    307.58823   -3374.2434   -2916.7292   -29.448909    11461.464 
-    5200    302.16928   -3370.5539      -2921.1    -33.25034    11460.298 
-    5300    316.06674    -3376.741   -2906.6157   -242.91365    11458.915 
-    5400    303.96005   -3370.8575   -2918.7399   -141.06744    11457.186 
-    5500    311.74544   -3377.0044   -2913.3067   -274.23168    11455.241 
-    5600    300.49781   -3366.7267   -2919.7589    112.99595    11452.946 
-    5700    292.28467   -3363.6982   -2928.9469    345.58668    11450.884 
-    5800    306.41131   -3375.5954   -2919.8318    44.031034    11449.306 
-    5900    304.59946   -3373.6282   -2920.5596    11.550291    11447.886 
-    6000     311.8961   -3377.6423   -2913.7205   -109.77328    11446.479 
-    6100    291.20342    -3368.383     -2935.24    203.83576    11445.011 
-    6200    297.89834   -3373.1747   -2930.0735    26.610471    11443.642 
-    6300    300.56911   -3378.1564   -2931.0826   -35.208037     11442.15 
-    6400    307.53502   -3382.2265   -2924.7914   -91.070456    11440.514 
-    6500    303.68877   -3381.5242   -2929.8102   -47.863863    11438.647 
-    6600     307.2743   -3383.4914   -2926.4441   -176.63601    11436.802 
-    6700    294.30769   -3379.6274   -2941.8671    24.164729    11434.849 
-    6800    303.13931   -3381.7922   -2930.8954   -111.95234    11432.875 
-    6900    296.26164   -3381.8788   -2941.2121   -57.549381    11430.738 
-    7000    289.01191   -3378.9354   -2949.0521    126.23987    11428.513 
-    7100    302.81602   -3388.9706   -2938.5547   -237.78388    11426.322 
-    7200    294.50663   -3383.9162   -2945.8599   -39.728782    11423.859 
-    7300    290.35305   -3382.6487   -2950.7705    94.790713    11421.387 
-    7400    282.82774    -3377.867   -2957.1822     250.1436    11419.087 
-    7500    300.09907   -3388.5306   -2942.1559    -155.8278    11416.997 
-    7600    297.08335   -3388.2429    -2946.354   -74.771931    11414.718 
-    7700    296.10041   -3389.0183   -2948.5914    39.612836    11412.516 
-    7800    302.26382   -3392.6735    -2943.079   -108.12678     11410.56 
-    7900    299.45316   -3389.6586   -2944.2447   -67.016831    11408.644 
-    8000    279.75796   -3383.3458    -2967.227    212.04894    11406.742 
-    8100     296.1234   -3391.5243   -2951.0632    14.909942    11405.025 
-    8200    283.90018   -3385.3372   -2963.0572      242.009    11403.233 
-    8300    294.40491   -3390.3819   -2952.4769    144.49126    11401.685 
-    8400    284.83989   -3386.3812   -2962.7034    294.44578    11400.452 
-    8500    310.91803     -3399.32    -2936.853   -187.72128    11399.607 
-    8600    280.73817    -3381.818   -2964.2413    368.28406    11398.828 
-    8700    293.03064    -3389.802   -2953.9412    60.228584    11398.442 
-    8800    284.38203   -3385.0501   -2962.0534    283.35374    11398.194 
-    8900    296.26156   -3391.0805   -2950.4139    105.69366    11398.307 
-    9000    293.15104   -3388.0276   -2951.9876    176.06272    11398.732 
-    9100    296.37884   -3387.4524   -2946.6113    188.95802    11399.501 
-    9200    299.22093   -3389.1839   -2944.1154    146.14576    11400.688 
-    9300    284.90575   -3379.3036   -2955.5278    411.30367    11402.307 
-    9400    300.14961   -3385.9354   -2939.4856    205.76471    11404.592 
-    9500    298.23305   -3382.4734   -2938.8744    283.06153    11407.279 
-    9600    282.24345   -3371.4137    -2951.598    615.47273    11410.426 
-    9700    318.39873   -3390.0399   -2916.4459    -28.07165    11414.311 
-    9800    311.94009   -3386.2127   -2922.2255    70.507396    11418.547 
-    9900    317.20428   -3383.9541   -2912.1367   -26.751232    11423.218 
-   10000    318.36799   -3382.5532   -2909.0049   -46.362454    11428.313 
-Loop time of 3.25989 on 1 procs for 10000 steps with 500 atoms
+  binsize = 3.5, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.726 | 5.726 | 5.726 Mbytes
+Step Temp f_fxgREM PotEng TotEng Press Volume 
+       0      290.839    130.69094   -3356.3647   -2923.7637    13.376266    11488.157 
+      10    298.49016    130.86737   -3362.2456   -2918.2641   -139.01604    11488.157 
+      20    305.83037    130.96693   -3365.5642   -2910.6647   -254.45224    11488.154 
+      30    310.23182    131.06065   -3368.6884   -2907.2421   -332.60751    11488.147 
+      40    310.27284     131.0497   -3368.3232   -2906.8159   -322.86391    11488.133 
+      50    306.53667    130.92563   -3364.1878   -2908.2377   -229.32421    11488.113 
+      60    301.05575    130.86235   -3362.0784   -2914.2808   -139.22921    11488.089 
+      70    295.62185    130.74887   -3358.2958   -2918.5807   -30.488671    11488.062 
+      80    291.00386    130.62365   -3354.1217   -2921.2755    71.019816    11488.035 
+      90    287.64085    130.55052    -3351.684     -2923.84    136.24318    11488.009 
+     100    285.69508    130.52063   -3350.6878    -2925.738    167.78531    11487.986 
+     110    285.01446    130.47978   -3349.3259   -2925.3885    187.55076    11487.966 
+     120     285.5602    130.50213   -3350.0709   -2925.3218    166.71919     11487.95 
+     130     287.3227    130.55196   -3351.7321   -2924.3613    117.78775    11487.937 
+     140    290.25957    130.63244   -3354.4147   -2922.6756    40.299682    11487.926 
+     150    294.42021    130.70913   -3356.9709   -2919.0432   -49.667147    11487.916 
+     160    299.06616     130.7992   -3359.9734   -2915.1351   -148.10202    11487.905 
+     170    302.27193    130.85741   -3361.9138   -2912.3072   -219.90367    11487.892 
+     180    303.13784    130.86602   -3362.2007   -2911.3062   -249.85871    11487.874 
+     190    302.80628    130.87507   -3362.5024    -2912.101   -267.67656    11487.852 
+     200    303.33832    130.87333   -3362.4442   -2911.2515   -285.77881    11487.825 
+     210     305.5023    130.89943   -3363.3144   -2908.9029   -322.79381    11487.792 
+     220    307.85065    130.92123   -3364.0411   -2906.1366   -351.67602    11487.753 
+     230    308.22104    130.93218    -3364.406   -2905.9506   -348.91637    11487.707 
+     240    305.74564    130.91929   -3363.9764   -2909.2029   -303.52406    11487.654 
+     250    301.78413    130.84598   -3361.5326   -2912.6516   -216.19532    11487.596 
+     260    298.46788    130.79715   -3359.9048   -2915.9565   -141.52764    11487.534 
+     270    296.63349     130.7376     -3357.92   -2916.7002   -78.205751    11487.469 
+     280    295.89932    130.72322   -3357.4406   -2917.3128   -46.177821    11487.402 
+     290    295.70212    130.70344   -3356.7815    -2916.947   -22.759891    11487.335 
+     300    296.08102    130.69483   -3356.4942   -2916.0962   -14.958212    11487.267 
+     310    297.44455     130.7448   -3358.1599   -2915.7337   -42.692278    11487.199 
+     320    299.60732    130.81428   -3360.4761    -2914.833   -85.527147     11487.13 
+     330    301.41392    130.84528   -3361.5094    -2913.179   -109.23287    11487.059 
+     340    301.95602    130.87141   -3362.3802   -2913.2435   -116.52949    11486.987 
+     350    301.04313    130.87719    -3362.573   -2914.7942   -99.370101    11486.912 
+     360    298.75171    130.86396   -3362.1319   -2917.7614   -61.477019    11486.836 
+     370    295.31919    130.80085   -3360.0283   -2920.7634    2.7109805    11486.758 
+     380    292.01147    130.74417   -3358.1391   -2923.7942    56.679543     11486.68 
+     390    291.02267    130.76412   -3358.8039   -2925.9297    52.137334    11486.604 
+     400    293.47704    130.83929   -3361.3097   -2924.7849   -10.620913    11486.528 
+     410    298.04072    130.90419   -3363.4731   -2920.1601   -92.539319    11486.453 
+     420    302.65763     130.9386   -3364.6201   -2914.4398   -161.34189    11486.375 
+     430    305.58577    130.94802   -3364.9342   -2910.3985   -199.69054    11486.295 
+     440    306.15192    130.96265   -3365.4217   -2910.0439   -210.24137    11486.211 
+     450    304.70394       130.95   -3365.0002   -2911.7761   -185.30124    11486.122 
+     460    302.72281    130.89534    -3363.178   -2912.9008    -135.5125    11486.031 
+     470      301.565    130.87256   -3362.4188   -2913.8637   -103.42872    11485.936 
+     480    301.09466    130.88295   -3362.7649   -2914.9094   -90.679055     11485.84 
+     490    300.36785    130.88439   -3362.8128   -2916.0384   -75.984213    11485.742 
+     500     299.4194    130.85387   -3361.7955   -2916.4318   -50.507149    11485.642 
+     510    299.01319    130.85365   -3361.7883   -2917.0289   -42.892731    11485.542 
+     520     299.3401    130.84795   -3361.5982   -2916.3525   -40.095555    11485.441 
+     530    299.80119    130.82122   -3360.7075   -2914.7759   -29.794671    11485.339 
+     540    299.83338    130.81373   -3360.4575   -2914.4781   -22.047344    11485.237 
+     550     299.4037    130.80908   -3360.3026   -2914.9623   -9.5687775    11485.134 
+     560    298.26531    130.81036   -3360.3454   -2916.6984     6.360308    11485.031 
+     570     296.7951    130.74597   -3358.1989   -2916.7387    46.627791    11484.928 
+     580    296.86944    130.75106   -3358.3685   -2916.7977    42.347178    11484.827 
+     590    299.99401    130.76813   -3358.9377   -2912.7193    1.8547224    11484.726 
+     600    305.29691    130.90657   -3363.5524   -2909.4464    -108.7678    11484.625 
+     610    310.53262    131.03199   -3367.7329   -2905.8391   -214.98857    11484.522 
+     620    313.26727    131.11668   -3370.5559   -2904.5946   -282.25441    11484.415 
+     630    312.85585     131.1203   -3370.6767   -2905.3274   -288.19236    11484.303 
+     640    311.07096    131.06565   -3368.8551   -2906.1606   -255.80573    11484.185 
+     650    309.45998    131.02234   -3367.4112   -2907.1129   -224.31879    11484.062 
+     660    307.97753    131.01314   -3367.1047   -2909.0115   -203.40277    11483.936 
+     670    306.45975    130.95203   -3365.0678   -2909.2321   -160.61231    11483.805 
+     680    305.20067    130.95516   -3365.1719   -2911.2091   -144.94169    11483.671 
+     690    304.53788     130.9068   -3363.5599   -2910.5829   -116.21585    11483.534 
+     700    303.76824    130.89976   -3363.3253    -2911.493    -104.4867    11483.395 
+     710    302.08413    130.82356   -3360.7855   -2911.4582   -59.828868    11483.254 
+     720    299.94321    130.81746   -3360.5821   -2914.4393    -37.62374    11483.112 
+     730    298.41328    130.79559   -3359.8529   -2915.9857   -15.228868     11482.97 
+     740    298.24134    130.78445   -3359.4815   -2915.8701   -8.1016813    11482.827 
+     750    299.35763    130.83783    -3361.261   -2915.9892    -34.63294    11482.684 
+     760    300.68466    130.88347   -3362.7823   -2915.5367   -56.018851     11482.54 
+     770    300.46889    130.91881   -3363.9604   -2917.0357   -58.629961    11482.395 
+     780    298.60969    130.84715   -3361.5716   -2917.4123   -6.2774696     11482.25 
+     790    296.34564    130.80308   -3360.1027   -2919.3111    38.355568    11482.104 
+     800    294.51417    130.78329   -3359.4431   -2921.3756    69.012038    11481.959 
+     810    292.88964    130.75567   -3358.5224   -2922.8713    100.11987    11481.815 
+     820    291.00259    130.68345   -3356.1148   -2923.2705    149.04294    11481.674 
+     830    289.35715    130.65539   -3355.1797   -2924.7829    177.16152    11481.535 
+     840    288.98728    130.64016   -3354.6719   -2924.8252    184.02622    11481.399 
+     850    290.93491    130.73708   -3357.9026    -2925.159     120.8681    11481.268 
+     860    295.66458    130.80129   -3360.0429   -2920.2643    38.832849    11481.138 
+     870     302.5264    130.93467   -3364.4891    -2914.504   -92.377319    11481.009 
+     880    309.52977    131.07094   -3369.0313   -2908.6292   -225.81971    11480.879 
+     890    314.79857    131.22892   -3374.2973   -2906.0583     -345.569    11480.744 
+     900    317.06683    131.29681   -3376.5605   -2904.9476   -394.53967    11480.603 
+     910    315.46623    131.26165   -3375.3882   -2906.1561   -358.20311    11480.454 
+     920    309.86806    131.12874   -3370.9581   -2910.0529   -239.56321    11480.299 
+     930    301.86853    130.97293   -3365.7644   -2916.7579   -84.084273    11480.139 
+     940    293.87732    130.75829   -3358.6098   -2921.4896    99.699044    11479.978 
+     950    287.08521    130.63024   -3354.3413   -2927.3238    241.77818    11479.819 
+     960    281.87799    130.53697   -3351.2325   -2931.9603    352.23356    11479.664 
+     970    278.97756    130.50825   -3350.2749    -2935.317    408.09623    11479.516 
+     980     279.5637    130.51545   -3350.5149   -2934.6851    405.94257    11479.376 
+     990    285.08084    130.59476   -3353.1586   -2929.1224    318.75105    11479.244 
+    1000    295.23442    130.78403   -3359.4678   -2920.3289    140.84436    11479.118 
+    1010    306.39662    131.00504   -3366.8348    -2911.093   -57.300039    11478.994 
+    1020    313.99268    131.17269   -3372.4229   -2905.3825   -196.39271     11478.87 
+    1030    316.09081    131.17397   -3372.4657   -2902.3045   -212.08799    11478.742 
+    1040    313.79676    131.11716   -3370.5719    -2903.823   -154.55598    11478.611 
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+    2000    304.83747    130.88071   -3362.6904   -2909.2678    74.697763    11473.205 
+    2010    301.69967    130.87889   -3362.6298   -2913.8744    106.07778    11473.244 
+    2020    299.17067    130.79034   -3359.6779   -2914.6842    159.02318    11473.286 
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+    8950    289.73668    121.61142   -3387.0474    -2956.086    184.38724    11398.478 
+    8960    297.49232    121.73754   -3391.2513    -2948.754    63.139523    11398.527 
+    8970    301.90764    121.77947    -3392.649   -2943.5843    10.003678    11398.577 
+    8980    301.25088     121.7847   -3392.8234   -2944.7355    22.305957    11398.627 
+    8990    297.22125    121.70917   -3390.3056   -2948.2115    99.477754    11398.678 
+    9000    293.15104    121.64083   -3388.0276   -2951.9876    176.06272    11398.732 
+    9010    291.39011    121.59061   -3386.3535   -2952.9328    224.34907    11398.788 
+    9020    291.98975    121.59098    -3386.366   -2952.0534    230.33662    11398.849 
+    9030    293.49771    121.61557   -3387.1858   -2950.6301     217.2585    11398.915 
+    9040    294.31425    121.61969   -3387.3229   -2949.5528    215.48784    11398.985 
+    9050     293.7006    121.61756   -3387.2519   -2950.3945    226.42499    11399.059 
+    9060    292.28726    121.58916   -3386.3053   -2951.5501    252.28989    11399.138 
+    9070     291.7129      121.568   -3385.5999   -2951.6991    265.29971    11399.221 
+    9080    293.04446    121.59302    -3386.434   -2950.5526    242.03179     11399.31 
+    9090    295.24417    121.65345   -3388.4485   -2949.2951    194.81576    11399.403 
+    9100    296.37884    121.62357   -3387.4524   -2946.6113    188.95802    11399.501 
+    9110    295.23505    121.61548   -3387.1827   -2948.0429    191.19521    11399.602 
+    9120    292.90824    121.56618   -3385.5393   -2949.8605    218.67123    11399.706 
+    9130    291.58905    121.50746   -3383.5819   -2949.8652    242.83745    11399.816 
+    9140    292.25301    121.56348   -3385.4492    -2950.745    210.12144     11399.93 
+    9150    294.12366    121.59386   -3386.4621   -2948.9755    181.87082    11400.048 
+    9160    295.81477     121.6525   -3388.4167   -2948.4147    148.20394     11400.17 
+    9170    296.64574    121.62445   -3387.4818   -2946.2438      157.497    11400.295 
+    9180    297.28156    121.65595   -3388.5316   -2946.3478    148.91035    11400.423 
+    9190    298.31972     121.6907   -3389.6899   -2945.9619    137.15003    11400.554 
+    9200    299.22093    121.67552   -3389.1839   -2944.1154    146.14576    11400.688 
+    9210    298.78222    121.63221   -3387.7402   -2943.3243    178.25077    11400.825 
+    9220    296.43598    121.57788   -3385.9295   -2945.0034    230.31154    11400.966 
+    9230    293.26285    121.50868   -3383.6227   -2947.4164    291.88416    11401.111 
+    9240    291.29012    121.49662   -3383.2207   -2949.9488     316.6004    11401.263 
+    9250     291.2153    121.46745   -3382.2483   -2949.0876      327.441     11401.42 
+    9260    291.54379    121.49683   -3383.2276   -2949.5784    309.86491    11401.584 
+    9270    290.57005    121.43944   -3381.3148   -2949.1139    335.99199    11401.754 
+    9280    288.23138     121.3968   -3379.8934   -2951.1711    370.00494    11401.931 
+    9290    285.91423    121.38208   -3379.4025   -2954.1268    397.04401    11402.115 
+    9300    284.90575    121.37911   -3379.3036   -2955.5278    411.30367    11402.307 
+    9310    285.42822    121.37995   -3379.3318   -2954.7789    412.44678    11402.507 
+    9320    286.82007    121.40428   -3380.1425   -2953.5194    395.69373    11402.715 
+    9330    288.91408    121.46087   -3382.0289   -2952.2911    357.81461    11402.932 
+    9340    292.09688    121.48175   -3382.7249   -2948.2529    321.45139    11403.155 
+    9350    296.56634    121.57704   -3385.9015   -2944.7815    244.68683    11403.385 
+    9360     301.5146    121.64133   -3388.0442   -2939.5641    176.68016     11403.62 
+    9370    305.17646    121.69805   -3389.9351   -2936.0082    123.87169    11403.859 
+    9380    305.87527    121.73266   -3391.0886   -2936.1223    104.95438    11404.101 
+    9390    303.44747    121.69083   -3389.6944   -2938.3393    139.38301    11404.344 
+    9400    300.14961    121.57806   -3385.9354   -2939.4856    205.76471    11404.592 
+    9410    298.87347    121.55313   -3385.1045   -2940.5529    219.68891    11404.843 
+    9420    300.64536    121.59112   -3386.3708   -2939.1836    184.36019    11405.098 
+    9430    303.88367    121.61609   -3387.2029   -2935.1989    144.23619    11405.358 
+    9440    306.12219    121.60308   -3386.7693   -2931.4357    131.48715    11405.621 
+    9450    305.90898     121.6167   -3387.2234   -2932.2069    134.21971    11405.887 
+    9460     303.4797    121.60203   -3386.7342   -2935.3311    170.09512    11406.155 
+    9470    300.23214    121.54105   -3384.7016    -2938.129    232.29244    11406.428 
+    9480    297.52756    121.44255   -3381.4183   -2938.8686    301.13182    11406.706 
+    9490    296.66368    121.45619   -3381.8728   -2940.6081    306.20888    11406.989 
+    9500    298.23305     121.4742   -3382.4734   -2938.8744    283.06153    11407.279 
+    9510    301.69507    121.51052   -3383.6839   -2934.9354    232.47928    11407.574 
+    9520    305.65307    121.54783   -3384.9276   -2930.2918    175.42728    11407.875 
+    9530    308.96601    121.63652   -3387.8839   -2928.3204    105.97393    11408.179 
+    9540    310.90613    121.65292   -3388.4306   -2925.9813    83.616787    11408.486 
+    9550    310.34517     121.6161   -3387.2034   -2925.5885     114.7155    11408.795 
+    9560    306.11703    121.50118   -3383.3726   -2928.0467    217.12485    11409.107 
+    9570    298.57301    121.39359   -3379.7864   -2935.6817    347.79888    11409.424 
+    9580     290.5066    121.24927   -3374.9755    -2942.869    492.52626    11409.748 
+    9590     284.8869    121.21634   -3373.8779   -2950.1302    564.58935    11410.081 
+    9600    282.24345    121.14241   -3371.4137    -2951.598    615.47273    11410.426 
+    9610    281.54477    121.17453   -3372.4844   -2953.7079    597.63074    11410.783 
+    9620    282.37592    121.16698   -3372.2327     -2952.22    572.73408    11411.152 
+    9630    285.87631    121.23507   -3374.5024    -2949.283    489.72728    11411.532 
+    9640    293.23863    121.32922   -3377.6407   -2941.4704    359.22268    11411.922 
+    9650    303.78977    121.52811   -3384.2703    -2932.406     160.0119     11412.32 
+    9660    314.90908    121.70572   -3390.1907   -2921.7873    -31.00397    11412.721 
+    9670    323.19384    121.81222   -3393.7407   -2913.0144   -159.81088    11413.122 
+    9680    326.47698    121.83596   -3394.5319   -2908.9221   -197.94728    11413.521 
+    9690    324.49204    121.77608   -3392.5359   -2909.8786   -140.96579    11413.917 
+    9700    318.39873     121.7012   -3390.0399   -2916.4459    -28.07165    11414.311 
+    9710     309.9298    121.56798   -3385.5994   -2924.6024    134.24289    11414.705 
+    9720    301.40115    121.38285   -3379.4283    -2931.117    314.19572    11415.102 
+    9730    295.50304    121.29689   -3376.5631   -2937.0247    424.36683    11415.506 
+    9740    293.69194    121.24535    -3374.845   -2938.0005    472.17246    11415.918 
+    9750    295.82738    121.28075   -3376.0249   -2936.0041    436.99987     11416.34 
+    9760    300.84709    121.36028   -3378.6761   -2931.1888    346.71992     11416.77 
+    9770    306.75344    121.43996   -3381.3319   -2925.0594    241.24451    11417.208 
+    9780    311.02557     121.5807   -3386.0235   -2923.3965    124.30422    11417.651 
+    9790    312.54333    121.58098   -3386.0327   -2921.1481    86.777327    11418.098 
+    9800    311.94009    121.58638   -3386.2127   -2922.2255    70.507396    11418.547 
+    9810    310.63038    121.53963   -3384.6545   -2922.6153    85.926164    11418.997 
+    9820    310.24158    121.54915   -3384.9716   -2923.5107    80.534768    11419.451 
+    9830    310.26239    121.57399   -3385.7997   -2924.3079    74.796432    11419.906 
+    9840    308.09463    121.48045   -3382.6815   -2924.4141    137.35072    11420.364 
+    9850    303.25155    121.36246   -3378.7487    -2927.685    230.41562    11420.825 
+    9860    298.15768    121.24027   -3374.6756   -2931.1886    319.73318    11421.291 
+    9870    296.24967    121.20328   -3373.4426   -2932.7936    338.78078    11421.764 
+    9880    299.74146    121.24008   -3374.6695   -2928.8268     273.4407    11422.244 
+    9890    308.03575     121.3596   -3378.6534   -2920.4736     131.9849    11422.729 
+    9900    317.20428    121.51862   -3383.9541   -2912.1367   -26.751232    11423.218 
+    9910    322.01402    121.62253   -3387.4177   -2908.4463   -114.41883    11423.707 
+    9920    319.17778    121.54485   -3384.8285   -2910.0757   -51.898249    11424.195 
+    9930      309.068    121.37161   -3379.0535   -2919.3383    121.82333    11424.683 
+    9940    295.19905    121.13123   -3371.0411   -2931.9549    355.38766    11425.174 
+    9950    283.24166    120.94189   -3364.7297   -2943.4292    543.86415    11425.673 
+    9960    278.89942    120.87426   -3362.4754   -2947.6337    605.50591    11426.182 
+    9970    284.59829    120.96752   -3365.5839   -2942.2655    505.31899    11426.703 
+    9980    297.42507    121.21278   -3373.7593   -2931.3621    277.96374    11427.235 
+    9990    310.57569    121.40093   -3380.0309   -2918.0731    68.495001    11427.773 
+   10000    318.36799    121.47659   -3382.5532   -2909.0049   -46.362454    11428.313 
+Loop time of 2.5028 on 1 procs for 10000 steps with 500 atoms
 
-Performance: 265.040 ns/day, 0.091 hours/ns, 3067.588 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 345.213 ns/day, 0.070 hours/ns, 3995.527 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.5437     | 2.5437     | 2.5437     |   0.0 | 78.03
-Bond    | 0.00088167 | 0.00088167 | 0.00088167 |   0.0 |  0.03
-Neigh   | 0.027397   | 0.027397   | 0.027397   |   0.0 |  0.84
-Comm    | 0.088112   | 0.088112   | 0.088112   |   0.0 |  2.70
-Output  | 0.0010602  | 0.0010602  | 0.0010602  |   0.0 |  0.03
-Modify  | 0.33726    | 0.33726    | 0.33726    |   0.0 | 10.35
-Other   |            | 0.2614     |            |       |  8.02
+Pair    | 2.0314     | 2.0314     | 2.0314     |   0.0 | 81.16
+Bond    | 0.00091743 | 0.00091743 | 0.00091743 |   0.0 |  0.04
+Neigh   | 0.022412   | 0.022412   | 0.022412   |   0.0 |  0.90
+Comm    | 0.074236   | 0.074236   | 0.074236   |   0.0 |  2.97
+Output  | 0.0073647  | 0.0073647  | 0.0073647  |   0.0 |  0.29
+Modify  | 0.23464    | 0.23464    | 0.23464    |   0.0 |  9.38
+Other   |            | 0.1319     |            |       |  5.27
 
 Nlocal:    500 ave 500 max 500 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -171,4 +1076,4 @@
 Dangerous builds = 0
 
 #write_data      ${rep}/lj-out.data
-Total wall time: 0:00:03
+Total wall time: 0:00:02
diff -Naur lammps-19May17/examples/USER/misc/grem/lj-temper/in.gREM-temper lammps-20Jun17/examples/USER/misc/grem/lj-temper/in.gREM-temper
--- lammps-19May17/examples/USER/misc/grem/lj-temper/in.gREM-temper	2016-11-22 08:20:24.000000000 -0700
+++ lammps-20Jun17/examples/USER/misc/grem/lj-temper/in.gREM-temper	2017-06-15 09:50:15.051966000 -0600
@@ -18,14 +18,14 @@
 
 #dump            dump all xyz 1000 ${rep}/dump.xyz
 
-thermo          10
-thermo_style    custom step temp pe etotal press vol
-timestep        1.0
-
 fix             fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 
 fix             fxgREM all grem ${lambda} -.03 -30000 fxnpt
+
+thermo          10
+thermo_style    custom step temp f_fxgREM pe etotal press vol
 thermo_modify   press fxgREM_press
+timestep        1.0
 
-temper/grem            10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
+temper/grem     10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
 
 #write_data      ${rep}/lj-out.data
diff -Naur lammps-19May17/examples/USER/tally/log.12Jun17.force.1 lammps-20Jun17/examples/USER/tally/log.12Jun17.force.1
--- lammps-19May17/examples/USER/tally/log.12Jun17.force.1	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/USER/tally/log.12Jun17.force.1	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,177 @@
+LAMMPS (19 May 2017)
+
+units		real
+atom_style	full
+
+read_data	data.spce
+  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  4500 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  3000 bonds
+  reading angles ...
+  1500 angles
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  1 = max # of 1-4 neighbors
+  2 = max # of special neighbors
+
+pair_style	lj/cut/coul/long 12.0 12.0
+kspace_style	pppm 1.0e-4
+
+pair_coeff	1 1 0.15535 3.166
+pair_coeff	* 2 0.0000 0.0000
+
+bond_style	harmonic
+angle_style	harmonic
+dihedral_style	none
+improper_style	none
+
+bond_coeff	1 1000.00 1.000
+angle_coeff	1 100.0 109.47
+
+special_bonds   lj/coul 0.0 0.0 1.0
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  2 = max # of special neighbors
+
+neighbor        2.0 bin
+
+fix		1 all shake 0.0001 20 0 b 1 a 1
+  0 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  1500 = # of frozen angles
+fix		2 all nvt temp 300.0 300.0 100.0
+
+# make certain that shake constraints are satisfied
+run 0 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.218482
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0319435
+  estimated relative force accuracy = 9.61968e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 8000 3375
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 26.54 | 26.54 | 26.54 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -16692.358            0   -16692.358   -1289.8319 
+Loop time of 3e-06 on 1 procs for 0 steps with 4500 atoms
+
+
+group		one molecule 1 2
+6 atoms in group one
+
+# the following section shows equivalences between using the force/tally compute and other computes and thermo keywords
+
+# compute pairwise force between two molecules and everybody
+compute		fpa one group/group all pair yes kspace no boundary no
+# tally pairwise force between two molecules and the all molecules
+compute		c1 one force/tally all
+# tally the force of all with all (should be zero)
+compute		c2 all force/tally all
+# collect per atom data. only reduce over the first group.
+compute		one one reduce sum c_c1[1] c_c1[2] c_c1[3]
+compute		red all reduce sum c_c2[1] c_c2[2] c_c2[3]
+# determine magnitude of force
+variable	fpa equal sqrt(c_fpa[1]*c_fpa[1]+c_fpa[2]*c_fpa[2]+c_fpa[3]*c_fpa[3])
+variable	for equal sqrt(c_one[1]*c_one[1]+c_one[2]*c_one[2]+c_one[3]*c_one[3])
+# round to 10**-10 absolute precision.
+variable	ref equal round(1e10*sqrt(c_red[1]*c_red[1]+c_red[2]*c_red[2]+c_red[3]*c_red[3]))*1e-10
+variable	all equal round(1e10*c_c2)*1e-10
+
+velocity	all create 300 432567 dist uniform
+
+timestep	2.0
+
+# v_fpa and v_for and c_c1, c_fpa[] and c_one[] should all each have the same value. v_ref and c_c2 should be zero
+thermo_style    custom step v_fpa v_for c_c1 c_fpa[1] c_one[1] c_fpa[2] c_one[2] c_fpa[3] c_one[3] v_ref v_all
+thermo		10
+
+run 50
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.218482
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0319435
+  estimated relative force accuracy = 9.61968e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 8000 3375
+WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:77)
+WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:77)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute group/group, occasional, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 28.47 | 28.47 | 28.47 Mbytes
+Step v_fpa v_for c_c1 c_fpa[1] c_one[1] c_fpa[2] c_one[2] c_fpa[3] c_one[3] v_ref v_all 
+       0      22.7331      22.7331      22.7331   -17.068295   -17.068295   -8.8348335   -8.8348334   -12.141369   -12.141369            0            0 
+      10    11.736901    11.736901    11.736901   -3.3897029   -3.3897029    9.1193856    9.1193856   -6.5651786   -6.5651786            0            0 
+      20    5.6120339    5.6120339    5.6120339  -0.60046861  -0.60046861   -4.4481306   -4.4481306    3.3687528    3.3687528            0            0 
+      30     17.29261     17.29261     17.29261     6.179302     6.179302   -10.593979   -10.593979    12.190906    12.190906            0            0 
+      40    18.664433    18.664433    18.664433    5.4727782    5.4727782   -6.9329319   -6.9329319    16.442148    16.442148            0            0 
+      50    12.130407    12.130407    12.130407   -1.0321196   -1.0321196    8.0035558    8.0035558   -9.0567428   -9.0567428            0            0 
+Loop time of 13.9507 on 1 procs for 50 steps with 4500 atoms
+
+Performance: 0.619 ns/day, 38.752 hours/ns, 3.584 timesteps/s
+32.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 12.594     | 12.594     | 12.594     |   0.0 | 90.27
+Bond    | 7.3e-05    | 7.3e-05    | 7.3e-05    |   0.0 |  0.00
+Kspace  | 0.56296    | 0.56296    | 0.56296    |   0.0 |  4.04
+Neigh   | 0.65858    | 0.65858    | 0.65858    |   0.0 |  4.72
+Comm    | 0.019093   | 0.019093   | 0.019093   |   0.0 |  0.14
+Output  | 0.055025   | 0.055025   | 0.055025   |   0.0 |  0.39
+Modify  | 0.057276   | 0.057276   | 0.057276   |   0.0 |  0.41
+Other   |            | 0.004003   |            |       |  0.03
+
+Nlocal:    4500 ave 4500 max 4500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    21131 ave 21131 max 21131 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    2.60198e+06 ave 2.60198e+06 max 2.60198e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2601983
+Ave neighs/atom = 578.218
+Ave special neighs/atom = 2
+Neighbor list builds = 4
+Dangerous builds = 1
+
+Total wall time: 0:00:15
diff -Naur lammps-19May17/examples/USER/tally/log.12Jun17.force.4 lammps-20Jun17/examples/USER/tally/log.12Jun17.force.4
--- lammps-19May17/examples/USER/tally/log.12Jun17.force.4	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/USER/tally/log.12Jun17.force.4	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,177 @@
+LAMMPS (19 May 2017)
+
+units		real
+atom_style	full
+
+read_data	data.spce
+  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  4500 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  3000 bonds
+  reading angles ...
+  1500 angles
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  1 = max # of 1-4 neighbors
+  2 = max # of special neighbors
+
+pair_style	lj/cut/coul/long 12.0 12.0
+kspace_style	pppm 1.0e-4
+
+pair_coeff	1 1 0.15535 3.166
+pair_coeff	* 2 0.0000 0.0000
+
+bond_style	harmonic
+angle_style	harmonic
+dihedral_style	none
+improper_style	none
+
+bond_coeff	1 1000.00 1.000
+angle_coeff	1 100.0 109.47
+
+special_bonds   lj/coul 0.0 0.0 1.0
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  2 = max # of special neighbors
+
+neighbor        2.0 bin
+
+fix		1 all shake 0.0001 20 0 b 1 a 1
+  0 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  1500 = # of frozen angles
+fix		2 all nvt temp 300.0 300.0 100.0
+
+# make certain that shake constraints are satisfied
+run 0 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.218482
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0319435
+  estimated relative force accuracy = 9.61968e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 3380 960
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.6 | 10.61 | 10.61 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -16692.358            0   -16692.358   -1289.8319 
+Loop time of 4.5e-06 on 4 procs for 0 steps with 4500 atoms
+
+
+group		one molecule 1 2
+6 atoms in group one
+
+# the following section shows equivalences between using the force/tally compute and other computes and thermo keywords
+
+# compute pairwise force between two molecules and everybody
+compute		fpa one group/group all pair yes kspace no boundary no
+# tally pairwise force between two molecules and the all molecules
+compute		c1 one force/tally all
+# tally the force of all with all (should be zero)
+compute		c2 all force/tally all
+# collect per atom data. only reduce over the first group.
+compute		one one reduce sum c_c1[1] c_c1[2] c_c1[3]
+compute		red all reduce sum c_c2[1] c_c2[2] c_c2[3]
+# determine magnitude of force
+variable	fpa equal sqrt(c_fpa[1]*c_fpa[1]+c_fpa[2]*c_fpa[2]+c_fpa[3]*c_fpa[3])
+variable	for equal sqrt(c_one[1]*c_one[1]+c_one[2]*c_one[2]+c_one[3]*c_one[3])
+# round to 10**-10 absolute precision.
+variable	ref equal round(1e10*sqrt(c_red[1]*c_red[1]+c_red[2]*c_red[2]+c_red[3]*c_red[3]))*1e-10
+variable	all equal round(1e10*c_c2)*1e-10
+
+velocity	all create 300 432567 dist uniform
+
+timestep	2.0
+
+# v_fpa and v_for and c_c1, c_fpa[] and c_one[] should all each have the same value. v_ref and c_c2 should be zero
+thermo_style    custom step v_fpa v_for c_c1 c_fpa[1] c_one[1] c_fpa[2] c_one[2] c_fpa[3] c_one[3] v_ref v_all
+thermo		10
+
+run 50
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.218482
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0319435
+  estimated relative force accuracy = 9.61968e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 3380 960
+WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:77)
+WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:77)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute group/group, occasional, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 11.58 | 11.59 | 11.6 Mbytes
+Step v_fpa v_for c_c1 c_fpa[1] c_one[1] c_fpa[2] c_one[2] c_fpa[3] c_one[3] v_ref v_all 
+       0      22.7331      22.7331      22.7331   -17.068295   -17.068295   -8.8348335   -8.8348334   -12.141369   -12.141369            0            0 
+      10    11.736901    11.736901    11.736901   -3.3897029   -3.3897029    9.1193856    9.1193856   -6.5651786   -6.5651786            0            0 
+      20    5.6120339    5.6120339    5.6120339  -0.60046861  -0.60046861   -4.4481306   -4.4481306    3.3687528    3.3687528            0            0 
+      30     17.29261     17.29261     17.29261     6.179302     6.179302   -10.593979   -10.593979    12.190906    12.190906            0            0 
+      40    18.664433    18.664433    18.664433    5.4727782    5.4727782   -6.9329319   -6.9329319    16.442148    16.442148            0            0 
+      50    12.130407    12.130407    12.130407   -1.0321196   -1.0321196    8.0035558    8.0035558   -9.0567428   -9.0567428            0            0 
+Loop time of 4.31614 on 4 procs for 50 steps with 4500 atoms
+
+Performance: 2.002 ns/day, 11.989 hours/ns, 11.584 timesteps/s
+31.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.5075     | 3.6114     | 3.7489     |   4.7 | 83.67
+Bond    | 8.6e-05    | 0.00010525 | 0.000141   |   0.0 |  0.00
+Kspace  | 0.2581     | 0.39489    | 0.49723    |  14.2 |  9.15
+Neigh   | 0.19826    | 0.19888    | 0.19918    |   0.1 |  4.61
+Comm    | 0.034639   | 0.037137   | 0.038938   |   0.9 |  0.86
+Output  | 0.025465   | 0.025997   | 0.027558   |   0.6 |  0.60
+Modify  | 0.044022   | 0.044175   | 0.044407   |   0.1 |  1.02
+Other   |            | 0.003593   |            |       |  0.08
+
+Nlocal:    1125 ave 1148 max 1097 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+Nghost:    12212.5 ave 12269 max 12162 min
+Histogram: 1 0 0 1 0 1 0 0 0 1
+Neighs:    650496 ave 675112 max 631353 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+
+Total # of neighbors = 2601983
+Ave neighs/atom = 578.218
+Ave special neighs/atom = 2
+Neighbor list builds = 4
+Dangerous builds = 1
+
+Total wall time: 0:00:04
diff -Naur lammps-19May17/examples/USER/tally/log.12Jun17.pe.1 lammps-20Jun17/examples/USER/tally/log.12Jun17.pe.1
--- lammps-19May17/examples/USER/tally/log.12Jun17.pe.1	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/USER/tally/log.12Jun17.pe.1	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,184 @@
+LAMMPS (19 May 2017)
+
+units		real
+atom_style	full
+
+read_data	data.spce
+  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  4500 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  3000 bonds
+  reading angles ...
+  1500 angles
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  1 = max # of 1-4 neighbors
+  2 = max # of special neighbors
+
+pair_style	lj/cut/coul/long 12.0 12.0
+kspace_style	pppm 1.0e-4
+
+pair_coeff	1 1 0.15535 3.166
+pair_coeff	* 2 0.0000 0.0000
+
+bond_style	harmonic
+angle_style	harmonic
+dihedral_style	none
+improper_style	none
+
+bond_coeff	1 1000.00 1.000
+angle_coeff	1 100.0 109.47
+
+special_bonds   lj/coul 0.0 0.0 1.0
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  2 = max # of special neighbors
+
+neighbor        2.0 bin
+
+fix		1 all shake 0.0001 20 0 b 1 a 1
+  0 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  1500 = # of frozen angles
+fix		2 all nvt temp 300.0 300.0 100.0
+
+# make certain that shake constraints are satisfied
+run 0 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.218482
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0319435
+  estimated relative force accuracy = 9.61968e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 8000 3375
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 26.54 | 26.54 | 26.54 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -16692.358            0   -16692.358   -1289.8319 
+Loop time of 1e-06 on 1 procs for 0 steps with 4500 atoms
+
+
+group		oxy type 1
+1500 atoms in group oxy
+group		hyd type 2
+3000 atoms in group hyd
+
+# the following section shows equivalences between using the pe/tally compute and other computes and thermo keywords
+
+# compute pairwise energy between all oxygen and all hydrogen
+compute		epa oxy group/group hyd pair yes kspace no boundary no
+# tally pairwise energy between all oygen and all hydrogen
+compute		c1 oxy pe/tally hyd
+# tally pairwise energy beween all atoms to compare with globals
+compute		c2 all pe/tally all
+# collect per atom energies
+compute		c3 all pe/atom pair
+# reduce over the first group only the per-atom data is storing VDW and Coulomb separately...
+compute		oxy oxy reduce sum c_c1[1] c_c1[2]
+compute		red all reduce sum c_c2[1] c_c2[2] c_c3
+# ... thus to get the same as compute group/group, we need to add the two
+# ... and multiply by 2.0 since compute group/group sums the pair energy, while we collect only for the first group.
+variable	epa equal 2.0*(c_oxy[1]+c_oxy[2])
+# compute equivalent values to globals
+variable	vdwl equal c_red[1]
+variable	coul equal c_red[2]
+variable	pe   equal c_red[3]
+variable	pair equal v_vdwl+v_coul
+variable	eref equal epair-elong
+
+velocity	all create 300 432567 dist uniform
+
+timestep	2.0
+
+# c_epa and v_epa, evdwl and v_vdwl, ecoul and v_coul, and the last 4 columns each should have identical value
+thermo_style    custom step c_epa v_epa evdwl v_vdwl ecoul v_coul v_eref v_pe c_c2 v_pair
+thermo		10
+
+run 50
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.218482
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0319435
+  estimated relative force accuracy = 9.61968e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 8000 3375
+WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:77)
+WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:77)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute group/group, occasional, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 29.08 | 29.08 | 29.08 Mbytes
+Step c_epa v_epa E_vdwl v_vdwl E_coul v_coul v_eref v_pe c_c2 v_pair 
+       0   -516634.27   -516634.27    3169.9427    3169.9427    46212.482    46212.482    49382.425    49382.425    49382.425    49382.425 
+      10   -517027.35   -517027.35    3099.1374    3099.1374    45891.866    45891.866    48991.003    48991.003    48991.003    48991.003 
+      20   -516828.05   -516828.05    3101.4373    3101.4373    45884.156    45884.156    48985.594    48985.594    48985.594    48985.594 
+      30   -517032.07   -517032.07    3198.5951    3198.5951    45793.595    45793.595    48992.191    48992.191    48992.191    48992.191 
+      40   -517095.54   -517095.54    3244.0771    3244.0771    45715.292    45715.292    48959.369    48959.369    48959.369    48959.369 
+      50    -517273.5    -517273.5    3274.9097    3274.9097    45666.025    45666.025    48940.935    48940.935    48940.935    48940.935 
+Loop time of 15.3339 on 1 procs for 50 steps with 4500 atoms
+
+Performance: 0.563 ns/day, 42.594 hours/ns, 3.261 timesteps/s
+32.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 13.432     | 13.432     | 13.432     |   0.0 | 87.60
+Bond    | 0.000365   | 0.000365   | 0.000365   |   0.0 |  0.00
+Kspace  | 0.581      | 0.581      | 0.581      |   0.0 |  3.79
+Neigh   | 0.66081    | 0.66081    | 0.66081    |   0.0 |  4.31
+Comm    | 0.019908   | 0.019908   | 0.019908   |   0.0 |  0.13
+Output  | 0.57731    | 0.57731    | 0.57731    |   0.0 |  3.76
+Modify  | 0.058515   | 0.058515   | 0.058515   |   0.0 |  0.38
+Other   |            | 0.003889   |            |       |  0.03
+
+Nlocal:    4500 ave 4500 max 4500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    21131 ave 21131 max 21131 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    2.60198e+06 ave 2.60198e+06 max 2.60198e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2601983
+Ave neighs/atom = 578.218
+Ave special neighs/atom = 2
+Neighbor list builds = 4
+Dangerous builds = 1
+
+Total wall time: 0:00:16
diff -Naur lammps-19May17/examples/USER/tally/log.12Jun17.pe.4 lammps-20Jun17/examples/USER/tally/log.12Jun17.pe.4
--- lammps-19May17/examples/USER/tally/log.12Jun17.pe.4	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/USER/tally/log.12Jun17.pe.4	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,184 @@
+LAMMPS (19 May 2017)
+
+units		real
+atom_style	full
+
+read_data	data.spce
+  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  4500 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  3000 bonds
+  reading angles ...
+  1500 angles
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  1 = max # of 1-4 neighbors
+  2 = max # of special neighbors
+
+pair_style	lj/cut/coul/long 12.0 12.0
+kspace_style	pppm 1.0e-4
+
+pair_coeff	1 1 0.15535 3.166
+pair_coeff	* 2 0.0000 0.0000
+
+bond_style	harmonic
+angle_style	harmonic
+dihedral_style	none
+improper_style	none
+
+bond_coeff	1 1000.00 1.000
+angle_coeff	1 100.0 109.47
+
+special_bonds   lj/coul 0.0 0.0 1.0
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  2 = max # of special neighbors
+
+neighbor        2.0 bin
+
+fix		1 all shake 0.0001 20 0 b 1 a 1
+  0 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  1500 = # of frozen angles
+fix		2 all nvt temp 300.0 300.0 100.0
+
+# make certain that shake constraints are satisfied
+run 0 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.218482
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0319435
+  estimated relative force accuracy = 9.61968e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 3380 960
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.6 | 10.61 | 10.61 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -16692.358            0   -16692.358   -1289.8319 
+Loop time of 1.75e-06 on 4 procs for 0 steps with 4500 atoms
+
+
+group		oxy type 1
+1500 atoms in group oxy
+group		hyd type 2
+3000 atoms in group hyd
+
+# the following section shows equivalences between using the pe/tally compute and other computes and thermo keywords
+
+# compute pairwise energy between all oxygen and all hydrogen
+compute		epa oxy group/group hyd pair yes kspace no boundary no
+# tally pairwise energy between all oygen and all hydrogen
+compute		c1 oxy pe/tally hyd
+# tally pairwise energy beween all atoms to compare with globals
+compute		c2 all pe/tally all
+# collect per atom energies
+compute		c3 all pe/atom pair
+# reduce over the first group only the per-atom data is storing VDW and Coulomb separately...
+compute		oxy oxy reduce sum c_c1[1] c_c1[2]
+compute		red all reduce sum c_c2[1] c_c2[2] c_c3
+# ... thus to get the same as compute group/group, we need to add the two
+# ... and multiply by 2.0 since compute group/group sums the pair energy, while we collect only for the first group.
+variable	epa equal 2.0*(c_oxy[1]+c_oxy[2])
+# compute equivalent values to globals
+variable	vdwl equal c_red[1]
+variable	coul equal c_red[2]
+variable	pe   equal c_red[3]
+variable	pair equal v_vdwl+v_coul
+variable	eref equal epair-elong
+
+velocity	all create 300 432567 dist uniform
+
+timestep	2.0
+
+# c_epa and v_epa, evdwl and v_vdwl, ecoul and v_coul, and the last 4 columns each should have identical value
+thermo_style    custom step c_epa v_epa evdwl v_vdwl ecoul v_coul v_eref v_pe c_c2 v_pair
+thermo		10
+
+run 50
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.218482
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0319435
+  estimated relative force accuracy = 9.61968e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 3380 960
+WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:77)
+WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:77)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute group/group, occasional, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 11.86 | 11.87 | 11.88 Mbytes
+Step c_epa v_epa E_vdwl v_vdwl E_coul v_coul v_eref v_pe c_c2 v_pair 
+       0   -516634.27   -516634.27    3169.9427    3169.9427    46212.482    46212.482    49382.425    49382.425    49382.425    49382.425 
+      10   -517027.35   -517027.35    3099.1374    3099.1374    45891.866    45891.866    48991.003    48991.003    48991.003    48991.003 
+      20   -516828.05   -516828.05    3101.4373    3101.4373    45884.156    45884.156    48985.594    48985.594    48985.594    48985.594 
+      30   -517032.07   -517032.07    3198.5951    3198.5951    45793.595    45793.595    48992.191    48992.191    48992.191    48992.191 
+      40   -517095.54   -517095.54    3244.0771    3244.0771    45715.292    45715.292    48959.369    48959.369    48959.369    48959.369 
+      50    -517273.5    -517273.5    3274.9097    3274.9097    45666.025    45666.025    48940.935    48940.935    48940.935    48940.935 
+Loop time of 2.32344 on 4 procs for 50 steps with 4500 atoms
+
+Performance: 3.719 ns/day, 6.454 hours/ns, 21.520 timesteps/s
+64.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.5561     | 1.8883     | 2.0327     |  14.1 | 81.27
+Bond    | 8.8e-05    | 0.000116   | 0.000135   |   0.0 |  0.00
+Kspace  | 0.094718   | 0.1933     | 0.26055    |  14.1 |  8.32
+Neigh   | 0.085117   | 0.1073     | 0.1147     |   3.9 |  4.62
+Comm    | 0.014156   | 0.017907   | 0.020005   |   1.8 |  0.77
+Output  | 0.071634   | 0.090599   | 0.097665   |   3.6 |  3.90
+Modify  | 0.019447   | 0.024101   | 0.026277   |   1.8 |  1.04
+Other   |            | 0.001804   |            |       |  0.08
+
+Nlocal:    1125 ave 1148 max 1097 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+Nghost:    12212.5 ave 12269 max 12162 min
+Histogram: 1 0 0 1 0 1 0 0 0 1
+Neighs:    650496 ave 675112 max 631353 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+
+Total # of neighbors = 2601983
+Ave neighs/atom = 578.218
+Ave special neighs/atom = 2
+Neighbor list builds = 4
+Dangerous builds = 1
+
+Total wall time: 0:00:02
diff -Naur lammps-19May17/examples/USER/tally/log.12Jun17.stress.1 lammps-20Jun17/examples/USER/tally/log.12Jun17.stress.1
--- lammps-19May17/examples/USER/tally/log.12Jun17.stress.1	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/USER/tally/log.12Jun17.stress.1	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,158 @@
+LAMMPS (19 May 2017)
+
+units		real
+atom_style	full
+
+read_data	data.spce
+  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  4500 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  3000 bonds
+  reading angles ...
+  1500 angles
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  1 = max # of 1-4 neighbors
+  2 = max # of special neighbors
+
+pair_style	lj/cut/coul/long 12.0 12.0
+kspace_style	pppm 1.0e-4
+
+pair_coeff	1 1 0.15535 3.166
+pair_coeff	* 2 0.0000 0.0000
+
+bond_style	harmonic
+angle_style	harmonic
+dihedral_style	none
+improper_style	none
+
+bond_coeff	1 1000.00 1.000
+angle_coeff	1 100.0 109.47
+
+special_bonds   lj/coul 0.0 0.0 1.0
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  2 = max # of special neighbors
+
+neighbor        2.0 bin
+
+fix		1 all shake 0.0001 20 0 b 1 a 1
+  0 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  1500 = # of frozen angles
+fix		2 all nvt temp 300.0 300.0 100.0
+
+# make certain that shake constraints are satisfied
+run 0 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.218482
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0319435
+  estimated relative force accuracy = 9.61968e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 8000 3375
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 26.54 | 26.54 | 26.54 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -16692.358            0   -16692.358   -1289.8319 
+Loop time of 2e-06 on 1 procs for 0 steps with 4500 atoms
+
+
+group		one molecule 1 2
+6 atoms in group one
+
+# the following section shows equivalences between using the stress/tally compute and other computes and thermo keywords
+
+# compute per atom stress contributions
+compute		spa all stress/atom NULL pair
+compute		press all pressure NULL pair
+# compute stress contributions from one group with all
+compute		c1 one stress/tally all
+# collect stress contributions from all with all
+compute		c2 all stress/tally all
+compute		one one reduce sum c_c1[1] c_c1[2] c_c1[3] c_spa[1] c_spa[2] c_spa[3]
+compute		red all reduce sum c_spa[1] c_spa[2] c_spa[3] c_c2[1] c_c2[2] c_c2[3]
+#
+variable	spa equal -(c_red[1]+c_red[2]+c_red[3])/(3.0*vol)
+variable	press equal -(c_red[4]+c_red[5]+c_red[6])/(3.0*vol)
+variable	one equal (c_one[1]+c_one[2]+c_one[3])/3.0
+variable	ref equal (c_one[4]+c_one[5]+c_one[6])/3.0
+
+#velocity	all create 300 432567 dist uniform
+
+timestep	2.0
+
+thermo_style    custom step c_press v_spa v_press v_one v_ref
+thermo		10
+
+run 50
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.218482
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0319435
+  estimated relative force accuracy = 9.61968e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 8000 3375
+WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:79)
+WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:79)
+Per MPI rank memory allocation (min/avg/max) = 35.9 | 35.9 | 35.9 Mbytes
+Step c_press v_spa v_press v_one v_ref 
+       0    26496.811    26496.811    26496.811   -2356992.7   -2356992.7 
+      10    23665.129    23665.129    23665.129     -2096059     -2096059 
+      20    23338.197    23338.197    23338.197   -2034284.1   -2034284.1 
+      30    25946.434    25946.434    25946.434   -2002815.3   -2002815.3 
+      40    27238.374    27238.374    27238.374   -2155408.7   -2155408.7 
+      50    27783.107    27783.107    27783.107   -1862191.5   -1862191.5 
+Loop time of 14.2089 on 1 procs for 50 steps with 4500 atoms
+
+Performance: 0.608 ns/day, 39.469 hours/ns, 3.519 timesteps/s
+32.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 12.983     | 12.983     | 12.983     |   0.0 | 91.37
+Bond    | 0.002788   | 0.002788   | 0.002788   |   0.0 |  0.02
+Kspace  | 0.62745    | 0.62745    | 0.62745    |   0.0 |  4.42
+Neigh   | 0.49839    | 0.49839    | 0.49839    |   0.0 |  3.51
+Comm    | 0.018597   | 0.018597   | 0.018597   |   0.0 |  0.13
+Output  | 0.015852   | 0.015852   | 0.015852   |   0.0 |  0.11
+Modify  | 0.058415   | 0.058415   | 0.058415   |   0.0 |  0.41
+Other   |            | 0.004126   |            |       |  0.03
+
+Nlocal:    4500 ave 4500 max 4500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    21226 ave 21226 max 21226 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    2.60175e+06 ave 2.60175e+06 max 2.60175e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2601750
+Ave neighs/atom = 578.167
+Ave special neighs/atom = 2
+Neighbor list builds = 3
+Dangerous builds = 0
+
+Total wall time: 0:00:15
diff -Naur lammps-19May17/examples/USER/tally/log.12Jun17.stress.4 lammps-20Jun17/examples/USER/tally/log.12Jun17.stress.4
--- lammps-19May17/examples/USER/tally/log.12Jun17.stress.4	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/USER/tally/log.12Jun17.stress.4	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,158 @@
+LAMMPS (19 May 2017)
+
+units		real
+atom_style	full
+
+read_data	data.spce
+  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  4500 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  3000 bonds
+  reading angles ...
+  1500 angles
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  1 = max # of 1-4 neighbors
+  2 = max # of special neighbors
+
+pair_style	lj/cut/coul/long 12.0 12.0
+kspace_style	pppm 1.0e-4
+
+pair_coeff	1 1 0.15535 3.166
+pair_coeff	* 2 0.0000 0.0000
+
+bond_style	harmonic
+angle_style	harmonic
+dihedral_style	none
+improper_style	none
+
+bond_coeff	1 1000.00 1.000
+angle_coeff	1 100.0 109.47
+
+special_bonds   lj/coul 0.0 0.0 1.0
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  2 = max # of special neighbors
+
+neighbor        2.0 bin
+
+fix		1 all shake 0.0001 20 0 b 1 a 1
+  0 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  1500 = # of frozen angles
+fix		2 all nvt temp 300.0 300.0 100.0
+
+# make certain that shake constraints are satisfied
+run 0 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.218482
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0319435
+  estimated relative force accuracy = 9.61968e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 3380 960
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.6 | 10.61 | 10.61 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -16692.358            0   -16692.358   -1289.8319 
+Loop time of 4e-06 on 4 procs for 0 steps with 4500 atoms
+
+
+group		one molecule 1 2
+6 atoms in group one
+
+# the following section shows equivalences between using the stress/tally compute and other computes and thermo keywords
+
+# compute per atom stress contributions
+compute		spa all stress/atom NULL pair
+compute		press all pressure NULL pair
+# compute stress contributions from one group with all
+compute		c1 one stress/tally all
+# collect stress contributions from all with all
+compute		c2 all stress/tally all
+compute		one one reduce sum c_c1[1] c_c1[2] c_c1[3] c_spa[1] c_spa[2] c_spa[3]
+compute		red all reduce sum c_spa[1] c_spa[2] c_spa[3] c_c2[1] c_c2[2] c_c2[3]
+#
+variable	spa equal -(c_red[1]+c_red[2]+c_red[3])/(3.0*vol)
+variable	press equal -(c_red[4]+c_red[5]+c_red[6])/(3.0*vol)
+variable	one equal (c_one[1]+c_one[2]+c_one[3])/3.0
+variable	ref equal (c_one[4]+c_one[5]+c_one[6])/3.0
+
+#velocity	all create 300 432567 dist uniform
+
+timestep	2.0
+
+thermo_style    custom step c_press v_spa v_press v_one v_ref
+thermo		10
+
+run 50
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.218482
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0319435
+  estimated relative force accuracy = 9.61968e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 3380 960
+WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:79)
+WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:79)
+Per MPI rank memory allocation (min/avg/max) = 15.25 | 15.26 | 15.27 Mbytes
+Step c_press v_spa v_press v_one v_ref 
+       0    26496.811    26496.811    26496.811   -2356992.7   -2356992.7 
+      10    23665.129    23665.129    23665.129     -2096059     -2096059 
+      20    23338.197    23338.197    23338.197   -2034284.1   -2034284.1 
+      30    25946.434    25946.434    25946.434   -2002815.3   -2002815.3 
+      40    27238.374    27238.374    27238.374   -2155408.7   -2155408.7 
+      50    27783.107    27783.107    27783.107   -1862191.5   -1862191.5 
+Loop time of 4.32017 on 4 procs for 50 steps with 4500 atoms
+
+Performance: 2.000 ns/day, 12.000 hours/ns, 11.574 timesteps/s
+31.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.5816     | 3.6917     | 3.839      |   4.9 | 85.45
+Bond    | 0.001579   | 0.0016563  | 0.001709   |   0.1 |  0.04
+Kspace  | 0.22505    | 0.3716     | 0.48023    |  15.3 |  8.60
+Neigh   | 0.14558    | 0.14568    | 0.14575    |   0.0 |  3.37
+Comm    | 0.032009   | 0.03441    | 0.036274   |   0.8 |  0.80
+Output  | 0.02253    | 0.023115   | 0.024844   |   0.7 |  0.54
+Modify  | 0.046954   | 0.047086   | 0.047132   |   0.0 |  1.09
+Other   |            | 0.004935   |            |       |  0.11
+
+Nlocal:    1125 ave 1154 max 1092 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Nghost:    12263.5 ave 12300 max 12219 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+Neighs:    650438 ave 678787 max 626279 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+
+Total # of neighbors = 2601750
+Ave neighs/atom = 578.167
+Ave special neighs/atom = 2
+Neighbor list builds = 3
+Dangerous builds = 0
+
+Total wall time: 0:00:04
diff -Naur lammps-19May17/examples/USER/tally/log.21Aug15.force.1 lammps-20Jun17/examples/USER/tally/log.21Aug15.force.1
--- lammps-19May17/examples/USER/tally/log.21Aug15.force.1	2015-08-28 17:50:01.000000000 -0600
+++ lammps-20Jun17/examples/USER/tally/log.21Aug15.force.1	1969-12-31 17:00:00.000000000 -0700
@@ -1,136 +0,0 @@
-LAMMPS (21 Aug 2015-ICMS)
-  using 1 OpenMP thread(s) per MPI task
-
-units		real
-atom_style	full
-
-read_data	data.spce
-  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  4500 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  3000 bonds
-  reading angles ...
-  1500 angles
-  2 = max # of 1-2 neighbors
-  1 = max # of 1-3 neighbors
-  1 = max # of 1-4 neighbors
-  2 = max # of special neighbors
-
-pair_style	lj/cut/coul/long 12.0 12.0
-kspace_style	pppm 1.0e-4
-
-pair_coeff	1 1 0.15535 3.166
-pair_coeff	* 2 0.0000 0.0000
-
-bond_style	harmonic
-angle_style	harmonic
-dihedral_style	none
-improper_style	none
-
-bond_coeff	1 1000.00 1.000
-angle_coeff	1 100.0 109.47
-
-special_bonds   lj/coul 0.0 0.0 1.0
-  2 = max # of 1-2 neighbors
-  1 = max # of 1-3 neighbors
-  2 = max # of special neighbors
-
-neighbor        2.0 bin
-
-fix		1 all shake 0.0001 20 0 b 1 a 1
-  0 = # of size 2 clusters
-  0 = # of size 3 clusters
-  0 = # of size 4 clusters
-  1500 = # of frozen angles
-fix		2 all nvt temp 300.0 300.0 100.0
-
-group		one molecule 1 2
-6 atoms in group one
-
-# the following section shows equivalences between using the pe/tally compute and other computes and thermo keywords
-
-# compute pairwise force between two molecules and everybody
-compute		fpa one group/group all pair yes kspace no boundary no
-# tally pairwise force between two molecules and the all molecules
-compute		c1 one force/tally all
-# tally the force of all with all (should be zero)
-compute		c2 all force/tally all
-# collect per atom data. only reduce over the first group.
-compute		one one reduce sum c_c1[1] c_c1[2] c_c1[3]
-compute		red all reduce sum c_c2[1] c_c2[2] c_c2[3]
-# determine magnitude of force
-variable	fpa equal sqrt(c_fpa[1]*c_fpa[1]+c_fpa[2]*c_fpa[2]+c_fpa[3]*c_fpa[3])
-variable	for equal sqrt(c_one[1]*c_one[1]+c_one[2]*c_one[2]+c_one[3]*c_one[3])
-# round to 10**-10 absolute precision.
-variable	ref equal round(1e10*sqrt(c_red[1]*c_red[1]+c_red[2]*c_red[2]+c_red[3]*c_red[3]))*1e-10
-
-velocity	all create 300 432567 dist uniform
-
-timestep	2.0
-
-# v_fpa and v_for and c_c1, c_fpa[] and c_one[] should all each have the same value. v_ref and c_c2 should be zero
-thermo_style    custom step v_fpa v_for c_c1 c_fpa[1] c_one[1] c_fpa[2] c_one[2] c_fpa[3] c_one[3] v_ref  c_c2
-thermo		10
-
-run 50
-PPPM initialization ...
-  G vector (1/distance) = 0.218482
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0319435
-  estimated relative force accuracy = 9.61968e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 8000 3375
-WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:75)
-WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:75)
-Neighbor list info ...
-  2 neighbor list requests
-  update every 1 steps, delay 10 steps, check yes
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7 -> bins = 6 6 6
-Memory usage per processor = 16.7648 Mbytes
-Step fpa for c1 fpa[1] one[1] fpa[2] one[2] fpa[3] one[3] ref c2 
-       0    22.732789    22.732789    22.732789   -17.068392   -17.068392   -8.8345214   -8.8345214   -12.140878   -12.140878            0            0 
-      10    11.736915    11.736915    11.736915   -3.3898298   -3.3898298     9.119272     9.119272   -6.5652948   -6.5652948            0            0 
-      20    5.6119761    5.6119761    5.6119761  -0.60028931  -0.60028931   -4.4479886   -4.4479886     3.368876     3.368876            0            0 
-      30    17.292617    17.292617    17.292617    6.1793856    6.1793856   -10.593927   -10.593927    12.190919    12.190919            0            0 
-      40    18.664226    18.664226    18.664226    5.4725079    5.4725079    -6.933046    -6.933046    16.441955    16.441955            0            0 
-      50    12.130282    12.130282    12.130282   -1.0321244   -1.0321244    8.0032646    8.0032646   -9.0568326   -9.0568326            0            0 
-
-Loop time of 4.11825 on 1 procs for 50 steps with 4500 atoms
-100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
-Performance: 2.098 ns/day  11.440 hours/ns  12.141 timesteps/s
-
-MPI task timings breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 3.5286     | 3.5286     | 3.5286     |   0.0 | 85.68
-Bond    | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 |   0.0 |  0.00
-Kspace  | 0.1937     | 0.1937     | 0.1937     |   0.0 |  4.70
-Neigh   | 0.31454    | 0.31454    | 0.31454    |   0.0 |  7.64
-Comm    | 0.01037    | 0.01037    | 0.01037    |   0.0 |  0.25
-Output  | 0.039355   | 0.039355   | 0.039355   |   0.0 |  0.96
-Modify  | 0.029273   | 0.029273   | 0.029273   |   0.0 |  0.71
-Other   |            | 0.002351   |            |       |  0.06
-
-Nlocal:    4500 ave 4500 max 4500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    21131 ave 21131 max 21131 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    2.60198e+06 ave 2.60198e+06 max 2.60198e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 2601984
-Ave neighs/atom = 578.219
-Ave special neighs/atom = 2
-Neighbor list builds = 4
-Dangerous builds = 1
-
-Total wall time: 0:00:04
diff -Naur lammps-19May17/examples/USER/tally/log.21Aug15.force.4 lammps-20Jun17/examples/USER/tally/log.21Aug15.force.4
--- lammps-19May17/examples/USER/tally/log.21Aug15.force.4	2015-08-28 17:50:01.000000000 -0600
+++ lammps-20Jun17/examples/USER/tally/log.21Aug15.force.4	1969-12-31 17:00:00.000000000 -0700
@@ -1,136 +0,0 @@
-LAMMPS (21 Aug 2015-ICMS)
-  using 1 OpenMP thread(s) per MPI task
-
-units		real
-atom_style	full
-
-read_data	data.spce
-  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
-  2 by 2 by 1 MPI processor grid
-  reading atoms ...
-  4500 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  3000 bonds
-  reading angles ...
-  1500 angles
-  2 = max # of 1-2 neighbors
-  1 = max # of 1-3 neighbors
-  1 = max # of 1-4 neighbors
-  2 = max # of special neighbors
-
-pair_style	lj/cut/coul/long 12.0 12.0
-kspace_style	pppm 1.0e-4
-
-pair_coeff	1 1 0.15535 3.166
-pair_coeff	* 2 0.0000 0.0000
-
-bond_style	harmonic
-angle_style	harmonic
-dihedral_style	none
-improper_style	none
-
-bond_coeff	1 1000.00 1.000
-angle_coeff	1 100.0 109.47
-
-special_bonds   lj/coul 0.0 0.0 1.0
-  2 = max # of 1-2 neighbors
-  1 = max # of 1-3 neighbors
-  2 = max # of special neighbors
-
-neighbor        2.0 bin
-
-fix		1 all shake 0.0001 20 0 b 1 a 1
-  0 = # of size 2 clusters
-  0 = # of size 3 clusters
-  0 = # of size 4 clusters
-  1500 = # of frozen angles
-fix		2 all nvt temp 300.0 300.0 100.0
-
-group		one molecule 1 2
-6 atoms in group one
-
-# the following section shows equivalences between using the pe/tally compute and other computes and thermo keywords
-
-# compute pairwise force between two molecules and everybody
-compute		fpa one group/group all pair yes kspace no boundary no
-# tally pairwise force between two molecules and the all molecules
-compute		c1 one force/tally all
-# tally the force of all with all (should be zero)
-compute		c2 all force/tally all
-# collect per atom data. only reduce over the first group.
-compute		one one reduce sum c_c1[1] c_c1[2] c_c1[3]
-compute		red all reduce sum c_c2[1] c_c2[2] c_c2[3]
-# determine magnitude of force
-variable	fpa equal sqrt(c_fpa[1]*c_fpa[1]+c_fpa[2]*c_fpa[2]+c_fpa[3]*c_fpa[3])
-variable	for equal sqrt(c_one[1]*c_one[1]+c_one[2]*c_one[2]+c_one[3]*c_one[3])
-# round to 10**-10 absolute precision.
-variable	ref equal round(1e10*sqrt(c_red[1]*c_red[1]+c_red[2]*c_red[2]+c_red[3]*c_red[3]))*1e-10
-
-velocity	all create 300 432567 dist uniform
-
-timestep	2.0
-
-# v_fpa and v_for and c_c1, c_fpa[] and c_one[] should all each have the same value. v_ref and c_c2 should be zero
-thermo_style    custom step v_fpa v_for c_c1 c_fpa[1] c_one[1] c_fpa[2] c_one[2] c_fpa[3] c_one[3] v_ref  c_c2
-thermo		10
-
-run 50
-PPPM initialization ...
-  G vector (1/distance) = 0.218482
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0319435
-  estimated relative force accuracy = 9.61968e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 3380 960
-WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:75)
-WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:75)
-Neighbor list info ...
-  2 neighbor list requests
-  update every 1 steps, delay 10 steps, check yes
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7 -> bins = 6 6 6
-Memory usage per processor = 8.16441 Mbytes
-Step fpa for c1 fpa[1] one[1] fpa[2] one[2] fpa[3] one[3] ref c2 
-       0    22.732789    22.732789    22.732789   -17.068392   -17.068392   -8.8345214   -8.8345214   -12.140878   -12.140878            0            0 
-      10    11.736915    11.736915    11.736915   -3.3898298   -3.3898298     9.119272     9.119272   -6.5652948   -6.5652948            0            0 
-      20    5.6119761    5.6119761    5.6119761  -0.60028931  -0.60028931   -4.4479886   -4.4479886     3.368876     3.368876            0            0 
-      30    17.292617    17.292617    17.292617    6.1793856    6.1793856   -10.593927   -10.593927    12.190919    12.190919            0            0 
-      40    18.664226    18.664226    18.664226    5.4725079    5.4725079    -6.933046    -6.933046    16.441955    16.441955            0            0 
-      50    12.130282    12.130282    12.130282   -1.0321244   -1.0321244    8.0032646    8.0032646   -9.0568326   -9.0568326            0            0 
-
-Loop time of 1.13658 on 4 procs for 50 steps with 4500 atoms
-100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
-Performance: 7.602 ns/day  3.157 hours/ns  43.991 timesteps/s
-
-MPI task timings breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.85795    | 0.89088    | 0.93636    |   3.0 | 78.38
-Bond    | 3.4571e-05 | 4.4644e-05 | 5.4598e-05 |   0.1 |  0.00
-Kspace  | 0.059847   | 0.1051     | 0.1384     |   8.9 |  9.25
-Neigh   | 0.085891   | 0.085954   | 0.086      |   0.0 |  7.56
-Comm    | 0.01758    | 0.018091   | 0.019178   |   0.5 |  1.59
-Output  | 0.013697   | 0.013725   | 0.013805   |   0.0 |  1.21
-Modify  | 0.021068   | 0.021137   | 0.021205   |   0.0 |  1.86
-Other   |            | 0.001656   |            |       |  0.15
-
-Nlocal:    1125 ave 1148 max 1097 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-Nghost:    12212.5 ave 12269 max 12162 min
-Histogram: 1 0 0 1 0 1 0 0 0 1
-Neighs:    650496 ave 675112 max 631353 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-
-Total # of neighbors = 2601984
-Ave neighs/atom = 578.219
-Ave special neighs/atom = 2
-Neighbor list builds = 4
-Dangerous builds = 1
-
-Total wall time: 0:00:01
diff -Naur lammps-19May17/examples/USER/tally/log.21Aug15.pe.1 lammps-20Jun17/examples/USER/tally/log.21Aug15.pe.1
--- lammps-19May17/examples/USER/tally/log.21Aug15.pe.1	2015-08-28 17:50:01.000000000 -0600
+++ lammps-20Jun17/examples/USER/tally/log.21Aug15.pe.1	1969-12-31 17:00:00.000000000 -0700
@@ -1,144 +0,0 @@
-LAMMPS (21 Aug 2015-ICMS)
-  using 1 OpenMP thread(s) per MPI task
-
-units		real
-atom_style	full
-
-read_data	data.spce
-  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  4500 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  3000 bonds
-  reading angles ...
-  1500 angles
-  2 = max # of 1-2 neighbors
-  1 = max # of 1-3 neighbors
-  1 = max # of 1-4 neighbors
-  2 = max # of special neighbors
-
-pair_style	lj/cut/coul/long 12.0 12.0
-kspace_style	pppm 1.0e-4
-
-pair_coeff	1 1 0.15535 3.166
-pair_coeff	* 2 0.0000 0.0000
-
-bond_style	harmonic
-angle_style	harmonic
-dihedral_style	none
-improper_style	none
-
-bond_coeff	1 1000.00 1.000
-angle_coeff	1 100.0 109.47
-
-special_bonds   lj/coul 0.0 0.0 1.0
-  2 = max # of 1-2 neighbors
-  1 = max # of 1-3 neighbors
-  2 = max # of special neighbors
-
-neighbor        2.0 bin
-
-fix		1 all shake 0.0001 20 0 b 1 a 1
-  0 = # of size 2 clusters
-  0 = # of size 3 clusters
-  0 = # of size 4 clusters
-  1500 = # of frozen angles
-fix		2 all nvt temp 300.0 300.0 100.0
-
-group		oxy type 1
-1500 atoms in group oxy
-group		hyd type 2
-3000 atoms in group hyd
-
-# the following section shows equivalences between using the pe/tally compute and other computes and thermo keywords
-
-# compute pairwise energy between all oxygen and all hydrogen
-compute		epa oxy group/group hyd pair yes kspace no boundary no
-# tally pairwise energy between all oygen and all hydrogen
-compute		c1 oxy pe/tally hyd
-# tally pairwise energy beween all atoms to compare with globals
-compute		c2 all pe/tally all
-# collect per atom energies
-compute		c3 all pe/atom pair
-# reduce over the first group only the per-atom data is storing VDW and Coulomb separately...
-compute		oxy oxy reduce sum c_c1[1] c_c1[2]
-compute		red all reduce sum c_c2[1] c_c2[2] c_c3
-# ... thus to get the same as compute group/group, we need to add the two
-# ... and multiply by 2.0 since compute group/group sums the pair energy, while we collect only for the first group.
-variable	epa equal 2.0*(c_oxy[1]+c_oxy[2])
-# compute equivalent values to globals
-variable	vdwl equal c_red[1]
-variable	coul equal c_red[2]
-variable	pe   equal c_red[3]
-variable	pair equal v_vdwl+v_coul
-variable	eref equal epair-elong
-
-velocity	all create 300 432567 dist uniform
-
-timestep	2.0
-
-# c_epa and v_epa, evdwl and v_vdwl, ecoul and v_coul, and the last 4 columns each should have identical value
-thermo_style    custom step c_epa v_epa evdwl v_vdwl ecoul v_coul v_eref v_pe c_c2 v_pair
-thermo		10
-
-run 50
-PPPM initialization ...
-  G vector (1/distance) = 0.218482
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0319435
-  estimated relative force accuracy = 9.61968e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 8000 3375
-WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:75)
-WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:75)
-Neighbor list info ...
-  2 neighbor list requests
-  update every 1 steps, delay 10 steps, check yes
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7 -> bins = 6 6 6
-Memory usage per processor = 17.381 Mbytes
-Step epa epa E_vdwl vdwl E_coul coul eref pe c2 pair 
-       0   -516632.19   -516632.19    3169.9382    3169.9382    46213.889    46213.889    49383.827    49383.827    49383.827    49383.827 
-      10   -517027.36   -517027.36    3099.1322    3099.1322     45891.84     45891.84    48990.972    48990.972    48990.972    48990.972 
-      20   -516828.06   -516828.06    3101.4321    3101.4321     45884.14     45884.14    48985.572    48985.572    48985.572    48985.572 
-      30    -517032.1    -517032.1    3198.5939    3198.5939    45793.571    45793.571    48992.165    48992.165    48992.165    48992.165 
-      40   -517095.56   -517095.56    3244.0797    3244.0797    45715.265    45715.265    48959.345    48959.345    48959.345    48959.345 
-      50   -517273.54   -517273.54    3274.9142    3274.9142    45665.997    45665.997    48940.911    48940.911    48940.911    48940.911 
-
-Loop time of 4.31105 on 1 procs for 50 steps with 4500 atoms
-100.1% CPU use with 1 MPI tasks x 1 OpenMP threads
-Performance: 2.004 ns/day  11.975 hours/ns  11.598 timesteps/s
-
-MPI task timings breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 3.5071     | 3.5071     | 3.5071     |   0.0 | 81.35
-Bond    | 0.00025034 | 0.00025034 | 0.00025034 |   0.0 |  0.01
-Kspace  | 0.19991    | 0.19991    | 0.19991    |   0.0 |  4.64
-Neigh   | 0.31459    | 0.31459    | 0.31459    |   0.0 |  7.30
-Comm    | 0.010338   | 0.010338   | 0.010338   |   0.0 |  0.24
-Output  | 0.24722    | 0.24722    | 0.24722    |   0.0 |  5.73
-Modify  | 0.029466   | 0.029466   | 0.029466   |   0.0 |  0.68
-Other   |            | 0.002182   |            |       |  0.05
-
-Nlocal:    4500 ave 4500 max 4500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    21131 ave 21131 max 21131 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    2.60198e+06 ave 2.60198e+06 max 2.60198e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 2601984
-Ave neighs/atom = 578.219
-Ave special neighs/atom = 2
-Neighbor list builds = 4
-Dangerous builds = 1
-
-Total wall time: 0:00:04
diff -Naur lammps-19May17/examples/USER/tally/log.21Aug15.pe.4 lammps-20Jun17/examples/USER/tally/log.21Aug15.pe.4
--- lammps-19May17/examples/USER/tally/log.21Aug15.pe.4	2015-08-28 17:50:01.000000000 -0600
+++ lammps-20Jun17/examples/USER/tally/log.21Aug15.pe.4	1969-12-31 17:00:00.000000000 -0700
@@ -1,144 +0,0 @@
-LAMMPS (21 Aug 2015-ICMS)
-  using 1 OpenMP thread(s) per MPI task
-
-units		real
-atom_style	full
-
-read_data	data.spce
-  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
-  2 by 2 by 1 MPI processor grid
-  reading atoms ...
-  4500 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  3000 bonds
-  reading angles ...
-  1500 angles
-  2 = max # of 1-2 neighbors
-  1 = max # of 1-3 neighbors
-  1 = max # of 1-4 neighbors
-  2 = max # of special neighbors
-
-pair_style	lj/cut/coul/long 12.0 12.0
-kspace_style	pppm 1.0e-4
-
-pair_coeff	1 1 0.15535 3.166
-pair_coeff	* 2 0.0000 0.0000
-
-bond_style	harmonic
-angle_style	harmonic
-dihedral_style	none
-improper_style	none
-
-bond_coeff	1 1000.00 1.000
-angle_coeff	1 100.0 109.47
-
-special_bonds   lj/coul 0.0 0.0 1.0
-  2 = max # of 1-2 neighbors
-  1 = max # of 1-3 neighbors
-  2 = max # of special neighbors
-
-neighbor        2.0 bin
-
-fix		1 all shake 0.0001 20 0 b 1 a 1
-  0 = # of size 2 clusters
-  0 = # of size 3 clusters
-  0 = # of size 4 clusters
-  1500 = # of frozen angles
-fix		2 all nvt temp 300.0 300.0 100.0
-
-group		oxy type 1
-1500 atoms in group oxy
-group		hyd type 2
-3000 atoms in group hyd
-
-# the following section shows equivalences between using the pe/tally compute and other computes and thermo keywords
-
-# compute pairwise energy between all oxygen and all hydrogen
-compute		epa oxy group/group hyd pair yes kspace no boundary no
-# tally pairwise energy between all oygen and all hydrogen
-compute		c1 oxy pe/tally hyd
-# tally pairwise energy beween all atoms to compare with globals
-compute		c2 all pe/tally all
-# collect per atom energies
-compute		c3 all pe/atom pair
-# reduce over the first group only the per-atom data is storing VDW and Coulomb separately...
-compute		oxy oxy reduce sum c_c1[1] c_c1[2]
-compute		red all reduce sum c_c2[1] c_c2[2] c_c3
-# ... thus to get the same as compute group/group, we need to add the two
-# ... and multiply by 2.0 since compute group/group sums the pair energy, while we collect only for the first group.
-variable	epa equal 2.0*(c_oxy[1]+c_oxy[2])
-# compute equivalent values to globals
-variable	vdwl equal c_red[1]
-variable	coul equal c_red[2]
-variable	pe   equal c_red[3]
-variable	pair equal v_vdwl+v_coul
-variable	eref equal epair-elong
-
-velocity	all create 300 432567 dist uniform
-
-timestep	2.0
-
-# c_epa and v_epa, evdwl and v_vdwl, ecoul and v_coul, and the last 4 columns each should have identical value
-thermo_style    custom step c_epa v_epa evdwl v_vdwl ecoul v_coul v_eref v_pe c_c2 v_pair
-thermo		10
-
-run 50
-PPPM initialization ...
-  G vector (1/distance) = 0.218482
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0319435
-  estimated relative force accuracy = 9.61968e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 3380 960
-WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:75)
-WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:75)
-Neighbor list info ...
-  2 neighbor list requests
-  update every 1 steps, delay 10 steps, check yes
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7 -> bins = 6 6 6
-Memory usage per processor = 8.44413 Mbytes
-Step epa epa E_vdwl vdwl E_coul coul eref pe c2 pair 
-       0   -516632.19   -516632.19    3169.9382    3169.9382    46213.889    46213.889    49383.827    49383.827    49383.827    49383.827 
-      10   -517027.36   -517027.36    3099.1322    3099.1322     45891.84     45891.84    48990.972    48990.972    48990.972    48990.972 
-      20   -516828.06   -516828.06    3101.4321    3101.4321     45884.14     45884.14    48985.572    48985.572    48985.572    48985.572 
-      30    -517032.1    -517032.1    3198.5939    3198.5939    45793.571    45793.571    48992.165    48992.165    48992.165    48992.165 
-      40   -517095.56   -517095.56    3244.0797    3244.0797    45715.265    45715.265    48959.345    48959.345    48959.345    48959.345 
-      50   -517273.54   -517273.54    3274.9142    3274.9142    45665.997    45665.997    48940.911    48940.911    48940.911    48940.911 
-
-Loop time of 1.20533 on 4 procs for 50 steps with 4500 atoms
-100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
-Performance: 7.168 ns/day  3.348 hours/ns  41.482 timesteps/s
-
-MPI task timings breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.87053    | 0.90325    | 0.94364    |   2.8 | 74.94
-Bond    | 0.00015402 | 0.00018191 | 0.00020909 |   0.2 |  0.02
-Kspace  | 0.061657   | 0.10164    | 0.13394    |   8.4 |  8.43
-Neigh   | 0.088292   | 0.088332   | 0.088373   |   0.0 |  7.33
-Comm    | 0.017319   | 0.017806   | 0.018291   |   0.4 |  1.48
-Output  | 0.07067    | 0.070706   | 0.070813   |   0.0 |  5.87
-Modify  | 0.021655   | 0.021694   | 0.02173    |   0.0 |  1.80
-Other   |            | 0.001719   |            |       |  0.14
-
-Nlocal:    1125 ave 1148 max 1097 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-Nghost:    12212.5 ave 12269 max 12162 min
-Histogram: 1 0 0 1 0 1 0 0 0 1
-Neighs:    650496 ave 675112 max 631353 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-
-Total # of neighbors = 2601984
-Ave neighs/atom = 578.219
-Ave special neighs/atom = 2
-Neighbor list builds = 4
-Dangerous builds = 1
-
-Total wall time: 0:00:01
diff -Naur lammps-19May17/examples/USER/tally/log.21Aug15.stress.1 lammps-20Jun17/examples/USER/tally/log.21Aug15.stress.1
--- lammps-19May17/examples/USER/tally/log.21Aug15.stress.1	2015-08-28 17:50:01.000000000 -0600
+++ lammps-20Jun17/examples/USER/tally/log.21Aug15.stress.1	1969-12-31 17:00:00.000000000 -0700
@@ -1,135 +0,0 @@
-LAMMPS (21 Aug 2015-ICMS)
-  using 1 OpenMP thread(s) per MPI task
-
-units		real
-atom_style	full
-
-read_data	data.spce
-  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  4500 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  3000 bonds
-  reading angles ...
-  1500 angles
-  2 = max # of 1-2 neighbors
-  1 = max # of 1-3 neighbors
-  1 = max # of 1-4 neighbors
-  2 = max # of special neighbors
-
-pair_style	lj/cut/coul/long 12.0 12.0
-kspace_style	pppm 1.0e-4
-
-pair_coeff	1 1 0.15535 3.166
-pair_coeff	* 2 0.0000 0.0000
-
-bond_style	harmonic
-angle_style	harmonic
-dihedral_style	none
-improper_style	none
-
-bond_coeff	1 1000.00 1.000
-angle_coeff	1 100.0 109.47
-
-special_bonds   lj/coul 0.0 0.0 1.0
-  2 = max # of 1-2 neighbors
-  1 = max # of 1-3 neighbors
-  2 = max # of special neighbors
-
-neighbor        2.0 bin
-
-fix		1 all shake 0.0001 20 0 b 1 a 1
-  0 = # of size 2 clusters
-  0 = # of size 3 clusters
-  0 = # of size 4 clusters
-  1500 = # of frozen angles
-fix		2 all nvt temp 300.0 300.0 100.0
-
-group		one molecule 1 2
-6 atoms in group one
-
-# the following section shows equivalences between using the stress/tally compute and other computes and thermo keywords
-
-# compute per atom stress contributions
-compute		spa all stress/atom NULL pair
-compute		press all pressure NULL pair
-# compute stress contributions from one group with all
-compute		c1 one stress/tally all
-# collect stress contributions from all with all
-compute		c2 all stress/tally all
-compute		one one reduce sum c_c1[1] c_c1[2] c_c1[3] c_spa[1] c_spa[2] c_spa[3]
-compute		red all reduce sum c_spa[1] c_spa[2] c_spa[3] c_c2[1] c_c2[2] c_c2[3]
-#
-variable	spa equal -(c_red[1]+c_red[2]+c_red[3])/(3.0*vol)
-variable	press equal -(c_red[4]+c_red[5]+c_red[6])/(3.0*vol)
-variable	one equal (c_one[1]+c_one[2]+c_one[3])/3.0
-variable	ref equal (c_one[4]+c_one[5]+c_one[6])/3.0
-
-#velocity	all create 300 432567 dist uniform
-
-timestep	2.0
-
-thermo_style    custom step c_press v_spa v_press v_one v_ref
-thermo		10
-
-run 50
-PPPM initialization ...
-  G vector (1/distance) = 0.218482
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0319435
-  estimated relative force accuracy = 9.61968e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 8000 3375
-WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:75)
-WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:75)
-Neighbor list info ...
-  1 neighbor list requests
-  update every 1 steps, delay 10 steps, check yes
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7 -> bins = 6 6 6
-Memory usage per processor = 24.631 Mbytes
-Step press spa press one ref 
-       0    26497.547    26497.547    26497.547   -2357033.6   -2357033.6 
-      10    23665.073    23665.073    23665.073   -2096057.3   -2096057.3 
-      20    23338.149    23338.149    23338.149     -2034283     -2034283 
-      30      25946.4      25946.4      25946.4     -2002817     -2002817 
-      40    27238.349    27238.349    27238.349   -2155411.5   -2155411.5 
-      50    27783.092    27783.092    27783.092   -1862190.3   -1862190.3 
-
-Loop time of 4.15609 on 1 procs for 50 steps with 4500 atoms
-100.1% CPU use with 1 MPI tasks x 1 OpenMP threads
-Performance: 2.079 ns/day  11.545 hours/ns  12.031 timesteps/s
-
-MPI task timings breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 3.6444     | 3.6444     | 3.6444     |   0.0 | 87.69
-Bond    | 0.0016105  | 0.0016105  | 0.0016105  |   0.0 |  0.04
-Kspace  | 0.22345    | 0.22345    | 0.22345    |   0.0 |  5.38
-Neigh   | 0.23588    | 0.23588    | 0.23588    |   0.0 |  5.68
-Comm    | 0.010035   | 0.010035   | 0.010035   |   0.0 |  0.24
-Output  | 0.0084085  | 0.0084085  | 0.0084085  |   0.0 |  0.20
-Modify  | 0.029978   | 0.029978   | 0.029978   |   0.0 |  0.72
-Other   |            | 0.002368   |            |       |  0.06
-
-Nlocal:    4500 ave 4500 max 4500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    21226 ave 21226 max 21226 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    2.60175e+06 ave 2.60175e+06 max 2.60175e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 2601750
-Ave neighs/atom = 578.167
-Ave special neighs/atom = 2
-Neighbor list builds = 3
-Dangerous builds = 0
-
-Total wall time: 0:00:04
diff -Naur lammps-19May17/examples/USER/tally/log.21Aug15.stress.4 lammps-20Jun17/examples/USER/tally/log.21Aug15.stress.4
--- lammps-19May17/examples/USER/tally/log.21Aug15.stress.4	2015-08-28 17:50:01.000000000 -0600
+++ lammps-20Jun17/examples/USER/tally/log.21Aug15.stress.4	1969-12-31 17:00:00.000000000 -0700
@@ -1,135 +0,0 @@
-LAMMPS (21 Aug 2015-ICMS)
-  using 1 OpenMP thread(s) per MPI task
-
-units		real
-atom_style	full
-
-read_data	data.spce
-  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
-  2 by 2 by 1 MPI processor grid
-  reading atoms ...
-  4500 atoms
-  scanning bonds ...
-  2 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  3000 bonds
-  reading angles ...
-  1500 angles
-  2 = max # of 1-2 neighbors
-  1 = max # of 1-3 neighbors
-  1 = max # of 1-4 neighbors
-  2 = max # of special neighbors
-
-pair_style	lj/cut/coul/long 12.0 12.0
-kspace_style	pppm 1.0e-4
-
-pair_coeff	1 1 0.15535 3.166
-pair_coeff	* 2 0.0000 0.0000
-
-bond_style	harmonic
-angle_style	harmonic
-dihedral_style	none
-improper_style	none
-
-bond_coeff	1 1000.00 1.000
-angle_coeff	1 100.0 109.47
-
-special_bonds   lj/coul 0.0 0.0 1.0
-  2 = max # of 1-2 neighbors
-  1 = max # of 1-3 neighbors
-  2 = max # of special neighbors
-
-neighbor        2.0 bin
-
-fix		1 all shake 0.0001 20 0 b 1 a 1
-  0 = # of size 2 clusters
-  0 = # of size 3 clusters
-  0 = # of size 4 clusters
-  1500 = # of frozen angles
-fix		2 all nvt temp 300.0 300.0 100.0
-
-group		one molecule 1 2
-6 atoms in group one
-
-# the following section shows equivalences between using the stress/tally compute and other computes and thermo keywords
-
-# compute per atom stress contributions
-compute		spa all stress/atom NULL pair
-compute		press all pressure NULL pair
-# compute stress contributions from one group with all
-compute		c1 one stress/tally all
-# collect stress contributions from all with all
-compute		c2 all stress/tally all
-compute		one one reduce sum c_c1[1] c_c1[2] c_c1[3] c_spa[1] c_spa[2] c_spa[3]
-compute		red all reduce sum c_spa[1] c_spa[2] c_spa[3] c_c2[1] c_c2[2] c_c2[3]
-#
-variable	spa equal -(c_red[1]+c_red[2]+c_red[3])/(3.0*vol)
-variable	press equal -(c_red[4]+c_red[5]+c_red[6])/(3.0*vol)
-variable	one equal (c_one[1]+c_one[2]+c_one[3])/3.0
-variable	ref equal (c_one[4]+c_one[5]+c_one[6])/3.0
-
-#velocity	all create 300 432567 dist uniform
-
-timestep	2.0
-
-thermo_style    custom step c_press v_spa v_press v_one v_ref
-thermo		10
-
-run 50
-PPPM initialization ...
-  G vector (1/distance) = 0.218482
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0319435
-  estimated relative force accuracy = 9.61968e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 3380 960
-WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:75)
-WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:75)
-Neighbor list info ...
-  1 neighbor list requests
-  update every 1 steps, delay 10 steps, check yes
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7 -> bins = 6 6 6
-Memory usage per processor = 12.0691 Mbytes
-Step press spa press one ref 
-       0    26497.547    26497.547    26497.547   -2357033.6   -2357033.6 
-      10    23665.073    23665.073    23665.073   -2096057.3   -2096057.3 
-      20    23338.149    23338.149    23338.149     -2034283     -2034283 
-      30      25946.4      25946.4      25946.4     -2002817     -2002817 
-      40    27238.349    27238.349    27238.349   -2155411.5   -2155411.5 
-      50    27783.092    27783.092    27783.092   -1862190.3   -1862190.3 
-
-Loop time of 1.17266 on 4 procs for 50 steps with 4500 atoms
-100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
-Performance: 7.368 ns/day  3.257 hours/ns  42.638 timesteps/s
-
-MPI task timings breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.89832    | 0.93222    | 0.98611    |   3.4 | 79.50
-Bond    | 0.00081754 | 0.00096095 | 0.0011327  |   0.4 |  0.08
-Kspace  | 0.068058   | 0.12154    | 0.15522    |   9.4 | 10.36
-Neigh   | 0.065756   | 0.065785   | 0.065824   |   0.0 |  5.61
-Comm    | 0.017489   | 0.017982   | 0.018623   |   0.4 |  1.53
-Output  | 0.010985   | 0.011017   | 0.011111   |   0.1 |  0.94
-Modify  | 0.021429   | 0.021491   | 0.021551   |   0.0 |  1.83
-Other   |            | 0.001671   |            |       |  0.14
-
-Nlocal:    1125 ave 1154 max 1092 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-Nghost:    12263.5 ave 12300 max 12219 min
-Histogram: 1 0 1 0 0 0 0 0 0 2
-Neighs:    650438 ave 678786 max 626279 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-
-Total # of neighbors = 2601750
-Ave neighs/atom = 578.167
-Ave special neighs/atom = 2
-Neighbor list builds = 3
-Dangerous builds = 0
-
-Total wall time: 0:00:01
diff -Naur lammps-19May17/examples/neb/README lammps-20Jun17/examples/neb/README
--- lammps-19May17/examples/neb/README	2016-09-27 15:28:06.000000000 -0600
+++ lammps-20Jun17/examples/neb/README	2017-06-20 08:08:24.562812000 -0600
@@ -2,12 +2,16 @@
 
 mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop1
 mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop2
+mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop1.end
 mpirun -np 3 lmp_g++ -partition 3x1 -in in.neb.sivac
 
 mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop1
 mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop2
-mpirun -np 6 lmp_g++ -partition 3x2 -in in.neb.sivac
-mpirun -np 9 lmp_g++ -partition 3x3 -in in.neb.sivac
+mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop1.end
+mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.sivac
+
+Note that more than 4 replicas should be used for a precise estimate 
+of the activation energy corresponding to a transition.
 
 If you uncomment the dump command lines in the input scripts, you can
 create dump files to do visualization from via Python tools: (see
diff -Naur lammps-19May17/examples/neb/in.neb.hop1 lammps-20Jun17/examples/neb/in.neb.hop1
--- lammps-19May17/examples/neb/in.neb.hop1	2016-09-27 15:24:10.000000000 -0600
+++ lammps-20Jun17/examples/neb/in.neb.hop1	2017-06-20 08:08:24.562812000 -0600
@@ -51,7 +51,7 @@
 group		nonneb subtract all nebatoms
 
 fix		1 lower setforce 0.0 0.0 0.0
-fix		2 nebatoms neb 1.0
+fix		2 nebatoms neb 1.0 parallel ideal
 fix		3 all enforce2d
 
 thermo		100
diff -Naur lammps-19May17/examples/neb/in.neb.hop1.end lammps-20Jun17/examples/neb/in.neb.hop1.end
--- lammps-19May17/examples/neb/in.neb.hop1.end	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/neb/in.neb.hop1.end	2017-06-20 08:08:24.562812000 -0600
@@ -0,0 +1,56 @@
+# 2d NEB surface simulation, hop from surface to become adatom
+
+dimension	2
+boundary	p s p
+
+atom_style	atomic
+neighbor	0.3 bin
+neigh_modify	delay 5
+atom_modify	map array sort 0 0.0
+
+variable	u uloop 20
+
+# create geometry with flat surface
+
+lattice		hex 0.9
+region		box block 0 20 0 10 -0.25 0.25
+
+read_data        initial.hop1.end
+
+# LJ potentials
+
+pair_style	lj/cut 2.5
+pair_coeff	* * 1.0 1.0 2.5
+pair_modify	shift yes
+
+# define groups
+
+region	        1 block INF INF INF 1.25 INF INF
+group		lower region 1
+group		mobile subtract all lower
+set		group lower type 2
+
+timestep	0.05
+
+# group of NEB atoms - either block or single atom ID 412
+
+region		surround block 10 18 17 20 0 0 units box
+group		nebatoms region surround
+#group		nebatoms id 412
+set		group nebatoms type 3
+group		nonneb subtract all nebatoms
+
+fix		1 lower setforce 0.0 0.0 0.0
+fix		2 nebatoms neb 1.0 parallel ideal end first 1.0
+fix		3 all enforce2d
+
+thermo		100
+
+#dump		1 nebatoms atom 10 dump.neb.$u
+#dump		2 nonneb atom 10 dump.nonneb.$u
+
+# run NEB for 2000 steps or to force tolerance
+
+min_style	quickmin
+
+neb		0.0 0.1 1000 1000 100 final final.hop1
diff -Naur lammps-19May17/examples/neb/in.neb.hop2 lammps-20Jun17/examples/neb/in.neb.hop2
--- lammps-19May17/examples/neb/in.neb.hop2	2016-09-27 15:24:10.000000000 -0600
+++ lammps-20Jun17/examples/neb/in.neb.hop2	2017-06-20 07:46:34.290563000 -0600
@@ -53,7 +53,7 @@
 group		nonneb subtract all nebatoms
 
 fix		1 lower setforce 0.0 0.0 0.0
-fix		2 nebatoms neb 1.0
+fix		2 nebatoms neb 1.0 
 fix		3 all enforce2d
 
 thermo		100
@@ -65,4 +65,4 @@
 
 min_style	fire
 
-neb		0.0 0.01 1000 1000 100 final final.hop2
+neb		0.0 0.05 1000 1000 100 final final.hop2
diff -Naur lammps-19May17/examples/neb/in.neb.sivac lammps-20Jun17/examples/neb/in.neb.sivac
--- lammps-19May17/examples/neb/in.neb.sivac	2016-09-27 15:24:10.000000000 -0600
+++ lammps-20Jun17/examples/neb/in.neb.sivac	2017-06-15 09:50:15.051966000 -0600
@@ -66,7 +66,7 @@
 
 reset_timestep	0
 
-fix		1 all neb 1.0
+fix		1 all neb 1.0 
 
 thermo		100
 
diff -Naur lammps-19May17/examples/neb/initial.hop1.end lammps-20Jun17/examples/neb/initial.hop1.end
--- lammps-19May17/examples/neb/initial.hop1.end	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/neb/initial.hop1.end	2017-06-16 16:43:29.247200000 -0600
@@ -0,0 +1,860 @@
+LAMMPS data file via write_data, version 4 May 2017, timestep = 155
+
+420 atoms
+3 atom types
+
+0.0000000000000000e+00 2.2653923264628304e+01 xlo xhi
+2.1918578738841410e-01 1.9932852254455714e+01 ylo yhi
+-2.8317404080785380e-01 2.8317404080785380e-01 zlo zhi
+
+Masses
+
+1 1
+2 1
+3 1
+
+Atoms # atomic
+
+1 2 0.0000000000000000e+00 2.2114806707013038e-01 0.0000000000000000e+00 0 0 0
+2 2 5.6634808161570760e-01 1.1832938184587634e+00 0.0000000000000000e+00 0 0 0
+3 2 1.1326961632314152e+00 2.2114806707013018e-01 0.0000000000000000e+00 0 0 0
+4 2 1.6990442448471228e+00 1.1832938184587634e+00 0.0000000000000000e+00 0 0 0
+5 2 2.2653923264628304e+00 2.2114806707013032e-01 0.0000000000000000e+00 0 0 0
+6 2 2.8317404080785380e+00 1.1832938184587634e+00 0.0000000000000000e+00 0 0 0
+7 2 3.3980884896942456e+00 2.2114806707013024e-01 0.0000000000000000e+00 0 0 0
+8 2 3.9644365713099532e+00 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+9 2 4.5307846529256608e+00 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+10 2 5.0971327345413684e+00 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+11 2 5.6634808161570760e+00 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+12 2 6.2298288977727836e+00 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+13 2 6.7961769793884912e+00 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+14 2 7.3625250610041988e+00 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+15 2 7.9288731426199064e+00 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+16 2 8.4952212242356140e+00 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+17 2 9.0615693058513216e+00 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+18 2 9.6279173874670292e+00 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+19 2 1.0194265469082737e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+20 2 1.0760613550698444e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+21 2 1.1326961632314152e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+22 2 1.1893309713929860e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+23 2 1.2459657795545567e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+24 2 1.3026005877161275e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+25 2 1.3592353958776982e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+26 2 1.4158702040392690e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+27 2 1.4725050122008398e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+28 2 1.5291398203624105e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+29 2 1.5857746285239813e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+30 2 1.6424094366855520e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+31 2 1.6990442448471228e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+32 2 1.7556790530086936e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+33 2 1.8123138611702643e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+34 2 1.8689486693318351e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+35 2 1.9255834774934058e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+36 2 1.9822182856549766e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+37 2 2.0388530938165474e+01 2.2114806707013024e-01 0.0000000000000000e+00 0 0 0
+38 2 2.0954879019781181e+01 1.1832938184587634e+00 0.0000000000000000e+00 0 0 0
+39 2 2.1521227101396889e+01 2.2114806707013043e-01 0.0000000000000000e+00 0 0 0
+40 2 2.2087575183012596e+01 1.1832938184587634e+00 0.0000000000000000e+00 0 0 0
+41 2 5.5197595012095140e-17 2.1414943053865136e+00 0.0000000000000000e+00 0 0 0
+42 1 5.6653050195082300e-01 3.1000166664180786e+00 0.0000000000000000e+00 0 0 0
+43 2 1.1326961632314152e+00 2.1414943053865136e+00 0.0000000000000000e+00 0 0 0
+44 1 1.6992713312703549e+00 3.1000339212153092e+00 0.0000000000000000e+00 0 0 0
+45 2 2.2653923264628304e+00 2.1414943053865136e+00 0.0000000000000000e+00 0 0 0
+46 1 2.8319979330663916e+00 3.1000568858502824e+00 0.0000000000000000e+00 0 0 0
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diff -Naur lammps-19May17/examples/neb/log.19Jun17.neb.hop1.end.g++.4 lammps-20Jun17/examples/neb/log.19Jun17.neb.hop1.end.g++.4
--- lammps-19May17/examples/neb/log.19Jun17.neb.hop1.end.g++.4	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/neb/log.19Jun17.neb.hop1.end.g++.4	2017-06-20 08:08:32.082367000 -0600
@@ -0,0 +1,11 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0    229.26196    146.68251    2.9774577    4.4127369    233.11559  0.023301843    0.0224626    1.4763579            0    -3.048332   0.33333333   -3.0250302   0.66666667   -3.0291888            1   -3.0474928 
+100   0.11027532  0.085410308    3.0967938  0.024201563   0.38551033 0.0017583261 0.0021866943    1.7710358            0   -3.0483469   0.31192818   -3.0465886   0.61093022   -3.0466143            1   -3.0487752 
+130   0.09954083  0.075481108    3.0927626  0.015664388   0.37491833 0.0017573704 0.0021913201    1.7713726            0    -3.048342   0.31428487   -3.0465846   0.61762817   -3.0466296            1    -3.048776 
+Climbing replica = 2
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+130   0.37838747    0.3502435    3.0927626  0.015664388   0.37491833 0.0017573704 0.0021913201    1.7713726            0    -3.048342   0.31428487   -3.0465846   0.61762817   -3.0466296            1    -3.048776 
+230   0.22757286   0.12027481    3.1250243 0.0081260569   0.14019507 0.0018364585  0.002278918      1.76926            0   -3.0483347   0.39730698   -3.0464983   0.64450769   -3.0466973            1   -3.0487772 
+278  0.096184498  0.085088496    3.1405655 0.0068164307  0.093861113 0.0018426056  0.002286256    1.7684765            0   -3.0483338   0.41277997   -3.0464912   0.65562984   -3.0467294            1   -3.0487775 
diff -Naur lammps-19May17/examples/neb/log.19Jun17.neb.hop1.end.g++.8 lammps-20Jun17/examples/neb/log.19Jun17.neb.hop1.end.g++.8
--- lammps-19May17/examples/neb/log.19Jun17.neb.hop1.end.g++.8	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/neb/log.19Jun17.neb.hop1.end.g++.8	2017-06-20 08:08:32.082367000 -0600
@@ -0,0 +1,11 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0    229.26196    146.68251    2.9774577    4.4127369    233.11559  0.023301843    0.0224626    1.4763579            0    -3.048332   0.33333333   -3.0250302   0.66666667   -3.0291888            1   -3.0474928 
+100   0.11375359  0.085350745    3.0966418    0.0236765   0.38531777 0.0017582606 0.0021868783    1.7710738            0   -3.0483467   0.31201141   -3.0465884   0.61117406   -3.0466149            1   -3.0487753 
+119   0.09996986  0.078639268    3.0937691  0.017444108    0.3780308 0.0017574935 0.0021899317    1.7713574            0   -3.0483433   0.31354192   -3.0465858   0.61555533   -3.0466249            1   -3.0487758 
+Climbing replica = 2
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+119    0.3793192   0.35281863    3.0937691  0.017444108    0.3780308 0.0017574935 0.0021899317    1.7713574            0   -3.0483433   0.31354192   -3.0465858   0.61555533   -3.0466249            1   -3.0487758 
+219   0.20159133   0.12247026    3.1244061 0.0085896057   0.13938632 0.0018362816 0.0022783681    1.7693295            0    -3.048335   0.39646633   -3.0464988   0.64277703   -3.0466925            1   -3.0487771 
+266  0.099868725  0.086180598    3.1401661 0.0070922949  0.095128081  0.001842608  0.002286044    1.7685191            0    -3.048334   0.41231024   -3.0464914   0.65425179   -3.0467252            1   -3.0487774 
diff -Naur lammps-19May17/examples/neb/log.19Jun17.neb.hop1.g++.4 lammps-20Jun17/examples/neb/log.19Jun17.neb.hop1.g++.4
--- lammps-19May17/examples/neb/log.19Jun17.neb.hop1.g++.4	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/neb/log.19Jun17.neb.hop1.g++.4	2017-06-20 08:08:32.082367000 -0600
@@ -0,0 +1,9 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0    4327.2753    2746.3378  0.082169072    4.9967651    4514.5424   0.42933428   0.42323635    1.8941131            0   -3.0535948   0.33333333   -2.6242605   0.66666667   -2.7623811            1   -3.0474969 
+87  0.095951502  0.052720903  0.005588927  0.065110105   0.12467831 0.0071014928 0.0022798007    2.3003372            0   -3.0535967   0.32435271   -3.0473127   0.62805027   -3.0464952            1    -3.048775 
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+87   0.14137277   0.11108954  0.005588927  0.065110105   0.12467831 0.0071014928 0.0022798007    2.3003372            0   -3.0535967   0.32435271   -3.0473127   0.62805027   -3.0464952            1    -3.048775 
+124  0.099583263  0.085936899 0.0044220372  0.023873795  0.091308308 0.0071061754 0.0022863931     2.308121            0   -3.0535968   0.32223905   -3.0473329   0.61673898   -3.0464906            1    -3.048777 
diff -Naur lammps-19May17/examples/neb/log.19Jun17.neb.hop1.g++.8 lammps-20Jun17/examples/neb/log.19Jun17.neb.hop1.g++.8
--- lammps-19May17/examples/neb/log.19Jun17.neb.hop1.g++.8	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/neb/log.19Jun17.neb.hop1.g++.8	2017-06-20 08:08:32.082367000 -0600
@@ -0,0 +1,9 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0    4327.2753    2746.3378  0.082169072    4.9967651    4514.5424   0.42933428   0.42323635    1.8941131            0   -3.0535948   0.33333333   -2.6242605   0.66666667   -2.7623811            1   -3.0474969 
+87  0.095951792  0.052720902 0.0055889267  0.065110091   0.12467831 0.0071014928 0.0022798007    2.3003372            0   -3.0535967   0.32435271   -3.0473127   0.62805027   -3.0464952            1    -3.048775 
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+87   0.14137297   0.11108954 0.0055889267  0.065110091   0.12467831 0.0071014928 0.0022798007    2.3003372            0   -3.0535967   0.32435271   -3.0473127   0.62805027   -3.0464952            1    -3.048775 
+124  0.099582186   0.08593683 0.0044220345  0.023873731  0.091308197 0.0071061754 0.0022863931    2.3081211            0   -3.0535968   0.32223904   -3.0473329   0.61673896   -3.0464906            1    -3.048777 
diff -Naur lammps-19May17/examples/neb/log.19Jun17.neb.hop2.g++.4 lammps-20Jun17/examples/neb/log.19Jun17.neb.hop2.g++.4
--- lammps-19May17/examples/neb/log.19Jun17.neb.hop2.g++.4	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/neb/log.19Jun17.neb.hop2.g++.4	2017-06-20 08:08:32.082367000 -0600
@@ -0,0 +1,12 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0    14.104748    10.419633    0.1227071     4.999238    8.2087606 0.0018276223 0.00064050211   0.98401186            0   -3.0514921   0.33333333   -3.0496673   0.66666667   -3.0496645            1    -3.050305 
+100   0.24646695   0.10792196 0.0077146918  0.058733261   0.63504706  0.001516756 0.0015151635     1.165391            0   -3.0514939    0.2890334   -3.0503533   0.59718494   -3.0499771            1   -3.0514923 
+200  0.061777741  0.050288749 0.0047486883 0.0095236035   0.88698597 0.0014465772 0.0014462528    1.1692938            0   -3.0514941   0.29975094   -3.0503052   0.62768286   -3.0500476            1   -3.0514938 
+261  0.048699591  0.038138604 0.0040083594 0.0074854409   0.95722712 0.0014243579 0.0014241377    1.1696848            0   -3.0514942   0.30525481   -3.0502812    0.6357998   -3.0500698            1    -3.051494 
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+261   0.95753855   0.94297239 0.0040083594 0.0074854409   0.95722712 0.0014243579 0.0014241377    1.1696848            0   -3.0514942   0.30525481   -3.0502812    0.6357998   -3.0500698            1    -3.051494 
+361  0.072509627   0.06580631 0.0027545765 0.0044749366  0.016746483 0.0016018879 0.0016017805    1.1704611            0   -3.0514943   0.28176307   -3.0503855   0.50355454   -3.0498924            1   -3.0514942 
+381   0.04884836  0.040787876 0.0023445904 0.0035162935  0.017959209 0.0016017716 0.0016016898    1.1713862            0   -3.0514943   0.27120138   -3.0504399   0.50428218   -3.0498925            1   -3.0514942 
diff -Naur lammps-19May17/examples/neb/log.19Jun17.neb.hop2.g++.8 lammps-20Jun17/examples/neb/log.19Jun17.neb.hop2.g++.8
--- lammps-19May17/examples/neb/log.19Jun17.neb.hop2.g++.8	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/neb/log.19Jun17.neb.hop2.g++.8	2017-06-20 08:08:32.082367000 -0600
@@ -0,0 +1,12 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0    14.104748    10.419633    0.1227071     4.999238    8.2087606 0.0018276223 0.00064050211   0.98401186            0   -3.0514921   0.33333333   -3.0496673   0.66666667   -3.0496645            1    -3.050305 
+100   0.24646695   0.10792196 0.0077146918  0.058733261   0.63504706  0.001516756 0.0015151635     1.165391            0   -3.0514939    0.2890334   -3.0503533   0.59718494   -3.0499771            1   -3.0514923 
+200  0.061777741  0.050288749 0.0047486883 0.0095236035   0.88698597 0.0014465772 0.0014462528    1.1692938            0   -3.0514941   0.29975094   -3.0503052   0.62768286   -3.0500476            1   -3.0514938 
+261  0.048699591  0.038138604 0.0040083594 0.0074854409   0.95722712 0.0014243579 0.0014241377    1.1696848            0   -3.0514942   0.30525481   -3.0502812    0.6357998   -3.0500698            1    -3.051494 
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+261   0.95753855   0.94297239 0.0040083594 0.0074854409   0.95722712 0.0014243579 0.0014241377    1.1696848            0   -3.0514942   0.30525481   -3.0502812    0.6357998   -3.0500698            1    -3.051494 
+361  0.072509627   0.06580631 0.0027545765 0.0044749366  0.016746483 0.0016018879 0.0016017805    1.1704611            0   -3.0514943   0.28176307   -3.0503855   0.50355454   -3.0498924            1   -3.0514942 
+381   0.04884836  0.040787876 0.0023445904 0.0035162935  0.017959209 0.0016017716 0.0016016898    1.1713862            0   -3.0514943   0.27120138   -3.0504399   0.50428218   -3.0498925            1   -3.0514942 
diff -Naur lammps-19May17/examples/neb/log.19Jun17.neb.sivac.g++.4 lammps-20Jun17/examples/neb/log.19Jun17.neb.sivac.g++.4
--- lammps-19May17/examples/neb/log.19Jun17.neb.sivac.g++.4	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/neb/log.19Jun17.neb.sivac.g++.4	2017-06-20 08:08:32.082367000 -0600
@@ -0,0 +1,17 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0    7.5525391    1.6345605   0.16683659    7.5525391    7.5525391    1.5383951            0    1.6207355            0   -2213.3343   0.33333333   -2212.7428   0.66666667   -2212.2247            1   -2211.7959 
+10   0.24005275  0.036502104  0.036483049   0.24005275   0.68351722   0.42916118   0.41794425    1.6989349            0   -2213.3365   0.32909183   -2212.9587   0.65386736   -2212.9073            1   -2213.3253 
+20   0.07940898  0.016398055  0.024706844   0.07940898   0.71637784   0.41387872   0.41157886    1.7343662            0   -2213.3369   0.32478734   -2212.9621   0.65348766    -2212.923            1   -2213.3346 
+30  0.094973707 0.0083631681  0.015145947  0.035267404    0.7535772   0.40072717   0.40024605    1.7504612            0   -2213.3372   0.32705584   -2212.9584   0.65894506   -2212.9365            1   -2213.3367 
+40  0.027727472 0.0044528145  0.011618173  0.022562656   0.76133752   0.39614635   0.39591731    1.7547519            0   -2213.3373   0.32873163   -2212.9562   0.66124255   -2212.9411            1    -2213.337 
+50  0.019429348 0.0030110281 0.0087135563  0.015391975   0.76952681   0.39274846    0.3926388    1.7578616            0   -2213.3373   0.33022595   -2212.9543   0.66307279   -2212.9446            1   -2213.3372 
+60  0.019009471 0.0016234562 0.0053426307 0.0086166186   0.77759617   0.38936861   0.38933364    1.7610433            0   -2213.3374   0.33187548   -2212.9523   0.66497617    -2212.948            1   -2213.3373 
+63 0.0097365134 0.0012734598  0.004777604 0.0076121987   0.77865149   0.38888778   0.38886047    1.7615294            0   -2213.3374   0.33212107    -2212.952   0.66525385   -2212.9485            1   -2213.3373 
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+63   0.77865149   0.31085821  0.004777604 0.0076121987   0.77865149   0.38888778   0.38886047    1.7615294            0   -2213.3374   0.33212107    -2212.952   0.66525385   -2212.9485            1   -2213.3373 
+73  0.098175496  0.033609035 0.0027886955 0.0042742148  0.036594003   0.51024838   0.51023983    1.7607181            0   -2213.3374   0.27574151   -2213.0416   0.50432348   -2212.8271            1   -2213.3374 
+83   0.03341862  0.012760857 0.0020868177 0.0031625649  0.010189924   0.51014634   0.51014168    1.7602562            0   -2213.3374   0.26045338   -2213.0672   0.50355193   -2212.8272            1   -2213.3374 
+93 0.0097374358 0.0028416114 0.0014003718 0.0020986584 0.0053485291   0.51011052   0.51010848    1.7601202            0   -2213.3374   0.25397887   -2213.0783   0.50388111   -2212.8273            1   -2213.3374 
diff -Naur lammps-19May17/examples/neb/log.19Jun17.neb.sivac.g++.8 lammps-20Jun17/examples/neb/log.19Jun17.neb.sivac.g++.8
--- lammps-19May17/examples/neb/log.19Jun17.neb.sivac.g++.8	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/examples/neb/log.19Jun17.neb.sivac.g++.8	2017-06-20 08:08:32.082367000 -0600
@@ -0,0 +1,18 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0    7.5525391    1.6345605   0.16683659    7.5525391    7.5525391    1.5383951            0    1.6207355            0   -2213.3343   0.33333333   -2212.7428   0.66666667   -2212.2247            1   -2211.7959 
+10   0.24005275  0.036502104  0.036483049   0.24005275   0.68351722   0.42916118   0.41794425    1.6989349            0   -2213.3365   0.32909183   -2212.9587   0.65386736   -2212.9073            1   -2213.3253 
+20   0.07940898  0.016398055  0.024706844   0.07940898   0.71637784   0.41387872   0.41157886    1.7343662            0   -2213.3369   0.32478734   -2212.9621   0.65348766    -2212.923            1   -2213.3346 
+30  0.094973708 0.0083631681  0.015145947  0.035267404    0.7535772   0.40072717   0.40024605    1.7504612            0   -2213.3372   0.32705584   -2212.9584   0.65894506   -2212.9365            1   -2213.3367 
+40  0.027727472 0.0044528144  0.011618173  0.022562656   0.76133752   0.39614635   0.39591731    1.7547519            0   -2213.3373   0.32873163   -2212.9562   0.66124255   -2212.9411            1    -2213.337 
+50  0.019429341 0.0030110281 0.0087135565  0.015391975    0.7695268   0.39274846    0.3926388    1.7578616            0   -2213.3373   0.33022595   -2212.9543   0.66307279   -2212.9446            1   -2213.3372 
+60  0.019048963 0.0016262345 0.0053426844 0.0086167196   0.77759655   0.38936867    0.3893337    1.7610433            0   -2213.3374   0.33187545   -2212.9523   0.66497615    -2212.948            1   -2213.3373 
+63 0.0097037048 0.0012761841 0.0047749367 0.0076075138   0.77865545   0.38888554   0.38885827    1.7615318            0   -2213.3374   0.33212221    -2212.952   0.66525512   -2212.9485            1   -2213.3373 
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+63   0.77865545    0.3108551 0.0047749367 0.0076075138   0.77865545   0.38888554   0.38885827    1.7615318            0   -2213.3374   0.33212221    -2212.952   0.66525512   -2212.9485            1   -2213.3373 
+73  0.098595989  0.033659485 0.0027927196 0.0042813387  0.038224344   0.51024759   0.51023901    1.7607156            0   -2213.3374   0.27595612   -2213.0413   0.50453988   -2212.8271            1   -2213.3374 
+83  0.033344977  0.012868685 0.0020880608 0.0031645847  0.010250413   0.51014677    0.5101421    1.7602601            0   -2213.3374   0.26053624    -2213.067   0.50358775   -2212.8272            1   -2213.3374 
+93  0.013254873 0.0038176141 0.0014928226 0.0022407967 0.0058577818   0.51011371   0.51011138    1.7601272            0   -2213.3374   0.25452741   -2213.0774   0.50382161   -2212.8273            1   -2213.3374 
+95 0.0099964951 0.0031053214 0.0014131665 0.0021184362 0.0053683638   0.51011105   0.51010897    1.7601232            0   -2213.3374    0.2540975   -2213.0781   0.50387313   -2212.8273            1   -2213.3374 
diff -Naur lammps-19May17/examples/neb/log.5Oct16.neb.hop1.g++.4 lammps-20Jun17/examples/neb/log.5Oct16.neb.hop1.g++.4
--- lammps-19May17/examples/neb/log.5Oct16.neb.hop1.g++.4	2016-10-06 12:03:27.000000000 -0600
+++ lammps-20Jun17/examples/neb/log.5Oct16.neb.hop1.g++.4	1969-12-31 17:00:00.000000000 -0700
@@ -1,10 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 4 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0    4327.2753    2746.3378    0.3387091    5.0075576    4514.5424   0.42933428   0.42323635    1.8941131            0   -3.0535948   0.33333333   -2.6242605   0.66666667   -2.7623811            1   -3.0474969 
-100   0.10482184  0.085218486  0.014588241  0.066178594   0.19602237 0.0070900402 0.0022691875    2.3031875            0   -3.0535967   0.31839181   -3.0473647   0.63987598   -3.0465067            1   -3.0487759 
-111  0.096708467   0.07803707  0.013922973   0.05417562    0.2023467 0.0070871172 0.0022668002    2.3052945            0   -3.0535968   0.31853431   -3.0473633   0.64178871   -3.0465096            1   -3.0487764 
-Climbing replica = 3
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-111    0.2023467    0.1777038  0.013922973   0.05417562    0.2023467 0.0070871172 0.0022668002    2.3052945            0   -3.0535968   0.31853431   -3.0473633   0.64178871   -3.0465096            1   -3.0487764 
-179  0.096874474  0.090676856   0.01040177  0.023364005  0.096874474 0.0071047642 0.0022856172    2.3122768            0   -3.0535969   0.31577311   -3.0473955   0.61798541   -3.0464922            1   -3.0487778 
diff -Naur lammps-19May17/examples/neb/log.5Oct16.neb.hop1.g++.8 lammps-20Jun17/examples/neb/log.5Oct16.neb.hop1.g++.8
--- lammps-19May17/examples/neb/log.5Oct16.neb.hop1.g++.8	2016-10-06 12:03:27.000000000 -0600
+++ lammps-20Jun17/examples/neb/log.5Oct16.neb.hop1.g++.8	1969-12-31 17:00:00.000000000 -0700
@@ -1,10 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 4 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0    4327.2753    2746.3378    0.3387091    5.0075576    4514.5424   0.42933428   0.42323635    1.8941131            0   -3.0535948   0.33333333   -2.6242605   0.66666667   -2.7623811            1   -3.0474969 
-100   0.10482171  0.085218406  0.014588234  0.066178435   0.19602242 0.0070900401 0.0022691875    2.3031875            0   -3.0535967   0.31839181   -3.0473647     0.639876   -3.0465067            1   -3.0487759 
-111  0.096708718  0.078036984  0.013922966  0.054175505   0.20234693 0.0070871172 0.0022668002    2.3052946            0   -3.0535968   0.31853431   -3.0473633   0.64178873   -3.0465096            1   -3.0487764 
-Climbing replica = 3
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-111   0.20234693   0.17770387  0.013922966  0.054175505   0.20234693 0.0070871172 0.0022668002    2.3052946            0   -3.0535968   0.31853431   -3.0473633   0.64178873   -3.0465096            1   -3.0487764 
-178   0.09975409  0.093814031  0.010577358  0.024247224   0.09975409 0.0071042931 0.0022851195     2.312004            0   -3.0535969   0.31607934   -3.0473923     0.618931   -3.0464926            1   -3.0487777 
diff -Naur lammps-19May17/examples/neb/log.5Oct16.neb.hop2.g++.4 lammps-20Jun17/examples/neb/log.5Oct16.neb.hop2.g++.4
--- lammps-19May17/examples/neb/log.5Oct16.neb.hop2.g++.4	2016-10-06 12:03:27.000000000 -0600
+++ lammps-20Jun17/examples/neb/log.5Oct16.neb.hop2.g++.4	1969-12-31 17:00:00.000000000 -0700
@@ -1,18 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 4 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0    14.104748    10.419633   0.24852044    5.0039071    8.2116049 0.0018276223 0.00064050211   0.98401186            0   -3.0514921   0.33333333   -3.0496673   0.66666667   -3.0496645            1    -3.050305 
-100   0.24646695   0.10792196   0.01781018  0.098854684   0.63725646  0.001516756 0.0015151635     1.165391            0   -3.0514939    0.2890334   -3.0503533   0.59718494   -3.0499771            1   -3.0514923 
-200  0.061777741  0.050288749  0.012466513  0.020420207   0.88741041 0.0014465772 0.0014462528    1.1692938            0   -3.0514941   0.29975094   -3.0503052   0.62768286   -3.0500476            1   -3.0514938 
-300  0.056346766  0.030000618 0.0093152917  0.013765031    1.0101529 0.0014069751 0.0014068154    1.1699608            0   -3.0514942   0.30992449   -3.0502613   0.64174291   -3.0500873            1   -3.0514941 
-400  0.025589489  0.015671005 0.0061287063  0.008588518    1.1136424  0.001370987 0.0013709154    1.1704204            0   -3.0514943   0.32016645   -3.0502198   0.65324019   -3.0501233            1   -3.0514943 
-500  0.014778626 0.0092108366 0.0042668521 0.0059963914    1.1636579 0.0013527466 0.0013527072    1.1706283            0   -3.0514944   0.32550275   -3.0501993   0.65875414   -3.0501416            1   -3.0514943 
-600   0.08786211  0.020876327 0.0031421548 0.0051657363    1.1898894 0.0013430848 0.0013430599    1.1707681            0   -3.0514944   0.32831927   -3.0501889   0.66160681   -3.0501513            1   -3.0514944 
-633 0.0098132678 0.0055392541 0.0030063464 0.0043091323    1.1924486 0.0013420127 0.0013419893    1.1707818            0   -3.0514944   0.32862625   -3.0501878   0.66191769   -3.0501524            1   -3.0514944 
-Climbing replica = 3
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-633    1.1924486    1.1648685 0.0030063464 0.0043091323    1.1924486 0.0013420127 0.0013419893    1.1707818            0   -3.0514944   0.32862625   -3.0501878   0.66191769   -3.0501524            1   -3.0514944 
-733  0.095331134  0.089136608 0.0021551441 0.0031844438  0.043042998 0.0016022317 0.0016022168     1.170789            0   -3.0514944   0.29157063   -3.0503375   0.50358402   -3.0498922            1   -3.0514944 
-833   0.10539135  0.030724373 0.0013749699  0.002221013   0.10539135 0.0016019798  0.001601971    1.1732118            0   -3.0514944   0.26249002   -3.0504848   0.50415223   -3.0498924            1   -3.0514944 
-933   0.01883894  0.011496399 0.0011058925 0.0018178041  0.014621806 0.0016018934 0.0016018865     1.173866            0   -3.0514944   0.25788763   -3.0505113   0.50466375   -3.0498925            1   -3.0514944 
-996 0.0082457876 0.0036336551 0.00077325986 0.0013910671 0.0068823708 0.0016018293 0.0016018244     1.174511            0   -3.0514944    0.2544553   -3.0505324   0.50520462   -3.0498926            1   -3.0514944 
diff -Naur lammps-19May17/examples/neb/log.5Oct16.neb.hop2.g++.8 lammps-20Jun17/examples/neb/log.5Oct16.neb.hop2.g++.8
--- lammps-19May17/examples/neb/log.5Oct16.neb.hop2.g++.8	2016-10-06 12:03:27.000000000 -0600
+++ lammps-20Jun17/examples/neb/log.5Oct16.neb.hop2.g++.8	1969-12-31 17:00:00.000000000 -0700
@@ -1,18 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 4 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0    14.104748    10.419633   0.24852044    5.0039071    8.2116049 0.0018276223 0.00064050211   0.98401186            0   -3.0514921   0.33333333   -3.0496673   0.66666667   -3.0496645            1    -3.050305 
-100   0.24646695   0.10792196   0.01781018  0.098854684   0.63725646  0.001516756 0.0015151635     1.165391            0   -3.0514939    0.2890334   -3.0503533   0.59718494   -3.0499771            1   -3.0514923 
-200  0.061777741  0.050288749  0.012466513  0.020420207   0.88741041 0.0014465772 0.0014462528    1.1692938            0   -3.0514941   0.29975094   -3.0503052   0.62768286   -3.0500476            1   -3.0514938 
-300  0.056346766  0.030000618 0.0093152917  0.013765031    1.0101529 0.0014069751 0.0014068154    1.1699608            0   -3.0514942   0.30992449   -3.0502613   0.64174291   -3.0500873            1   -3.0514941 
-400  0.025589489  0.015671005 0.0061287063  0.008588518    1.1136424  0.001370987 0.0013709154    1.1704204            0   -3.0514943   0.32016645   -3.0502198   0.65324019   -3.0501233            1   -3.0514943 
-500  0.014778626 0.0092108366 0.0042668521 0.0059963914    1.1636579 0.0013527466 0.0013527072    1.1706283            0   -3.0514944   0.32550275   -3.0501993   0.65875414   -3.0501416            1   -3.0514943 
-600   0.08786211  0.020876327 0.0031421548 0.0051657363    1.1898894 0.0013430848 0.0013430599    1.1707681            0   -3.0514944   0.32831927   -3.0501889   0.66160681   -3.0501513            1   -3.0514944 
-633 0.0098132678 0.0055392541 0.0030063464 0.0043091323    1.1924486 0.0013420127 0.0013419893    1.1707818            0   -3.0514944   0.32862625   -3.0501878   0.66191769   -3.0501524            1   -3.0514944 
-Climbing replica = 3
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-633    1.1924486    1.1648685 0.0030063464 0.0043091323    1.1924486 0.0013420127 0.0013419893    1.1707818            0   -3.0514944   0.32862625   -3.0501878   0.66191769   -3.0501524            1   -3.0514944 
-733  0.095331134  0.089136608 0.0021551441 0.0031844438  0.043042998 0.0016022317 0.0016022168     1.170789            0   -3.0514944   0.29157063   -3.0503375   0.50358402   -3.0498922            1   -3.0514944 
-833   0.10539135  0.030724373 0.0013749699  0.002221013   0.10539135 0.0016019798  0.001601971    1.1732118            0   -3.0514944   0.26249002   -3.0504848   0.50415223   -3.0498924            1   -3.0514944 
-933   0.01883894  0.011496399 0.0011058925 0.0018178041  0.014621806 0.0016018934 0.0016018865     1.173866            0   -3.0514944   0.25788763   -3.0505113   0.50466375   -3.0498925            1   -3.0514944 
-996 0.0082457876 0.0036336551 0.00077325986 0.0013910671 0.0068823708 0.0016018293 0.0016018244     1.174511            0   -3.0514944    0.2544553   -3.0505324   0.50520462   -3.0498926            1   -3.0514944 
diff -Naur lammps-19May17/examples/neb/log.5Oct16.neb.sivac.g++.3 lammps-20Jun17/examples/neb/log.5Oct16.neb.sivac.g++.3
--- lammps-19May17/examples/neb/log.5Oct16.neb.sivac.g++.3	2016-10-06 12:03:27.000000000 -0600
+++ lammps-20Jun17/examples/neb/log.5Oct16.neb.sivac.g++.3	1969-12-31 17:00:00.000000000 -0700
@@ -1,14 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 3 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0    7.5525391    1.6345605   0.16683659    7.5525391    7.5525391    1.5383951            0    1.6207355            0   -2213.3343          0.5   -2212.4096            1   -2211.7959 
-10   0.27332818  0.040944923  0.039164338   0.27332818   0.17804882   0.51235911     0.497084    1.6790474            0   -2213.3364   0.49024121    -2212.824            1   -2213.3211 
-20    0.1820396  0.018049916  0.024428411    0.1820396   0.08601739   0.51038174    0.5080746    1.7224961            0    -2213.337   0.49199582   -2212.8266            1   -2213.3347 
-30  0.043288796 0.0068108825  0.017372479  0.043288796  0.049466709   0.51032316    0.5095943    1.7304745            0   -2213.3371   0.49553568   -2212.8268            1   -2213.3364 
-40    0.0421393 0.0037035761   0.01173707    0.0421393  0.026104735   0.51022733    0.5100163    1.7366752            0   -2213.3373   0.49838067   -2212.8271            1   -2213.3371 
-50  0.025897844 0.0022804241 0.0081056535  0.025897844  0.016908913    0.5101712   0.51008591     1.739143            0   -2213.3373   0.49923344   -2212.8272            1   -2213.3373 
-59   0.00962839 0.0012946076  0.005657505  0.009365729  0.012040803   0.51014185   0.51010207    1.7404554            0   -2213.3374   0.49955698   -2212.8272            1   -2213.3373 
-Climbing replica = 2
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-59  0.012040803 0.0031505502  0.005657505  0.009365729  0.012040803   0.51014185   0.51010207    1.7404554            0   -2213.3374   0.49955698   -2212.8272            1   -2213.3373 
-63  0.009152118 0.0016692472 0.0049645771 0.0081967836  0.009152118   0.51013743   0.51010776    1.7409028            0   -2213.3374   0.50022239   -2212.8272            1   -2213.3373 
diff -Naur lammps-19May17/examples/neb/log.5Oct16.neb.sivac.g++.6 lammps-20Jun17/examples/neb/log.5Oct16.neb.sivac.g++.6
--- lammps-19May17/examples/neb/log.5Oct16.neb.sivac.g++.6	2016-10-06 12:03:27.000000000 -0600
+++ lammps-20Jun17/examples/neb/log.5Oct16.neb.sivac.g++.6	1969-12-31 17:00:00.000000000 -0700
@@ -1,14 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 3 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0    7.5525391    1.6345605   0.16683659    7.5525391    7.5525391    1.5383951            0    1.6207355            0   -2213.3343          0.5   -2212.4096            1   -2211.7959 
-10   0.27332818  0.040944923  0.039164338   0.27332818   0.17804882   0.51235911     0.497084    1.6790474            0   -2213.3364   0.49024121    -2212.824            1   -2213.3211 
-20    0.1820396  0.018049916  0.024428411    0.1820396   0.08601739   0.51038174    0.5080746    1.7224961            0    -2213.337   0.49199582   -2212.8266            1   -2213.3347 
-30  0.043288796 0.0068108825  0.017372479  0.043288796  0.049466709   0.51032316    0.5095943    1.7304745            0   -2213.3371   0.49553568   -2212.8268            1   -2213.3364 
-40  0.042139305 0.0037035764   0.01173707  0.042139305  0.026104735   0.51022733    0.5100163    1.7366752            0   -2213.3373   0.49838067   -2212.8271            1   -2213.3371 
-50  0.025899631 0.0022805513 0.0081057075  0.025899631  0.016908929    0.5101712   0.51008591     1.739143            0   -2213.3373   0.49923345   -2212.8272            1   -2213.3373 
-59 0.0096285044 0.0012946258 0.0056576061 0.0093678253  0.012040919   0.51014185   0.51010207    1.7404554            0   -2213.3374   0.49955698   -2212.8272            1   -2213.3373 
-Climbing replica = 2
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-59  0.012040919 0.0031505771 0.0056576061 0.0093678253  0.012040919   0.51014185   0.51010207    1.7404554            0   -2213.3374   0.49955698   -2212.8272            1   -2213.3373 
-63 0.0091523813 0.0016692845 0.0049647607 0.0081998372 0.0091523813   0.51013743   0.51010775    1.7409028            0   -2213.3374   0.50022236   -2212.8272            1   -2213.3373 
diff -Naur lammps-19May17/examples/neb/log.5Oct16.neb.sivac.g++.9 lammps-20Jun17/examples/neb/log.5Oct16.neb.sivac.g++.9
--- lammps-19May17/examples/neb/log.5Oct16.neb.sivac.g++.9	2016-10-06 12:03:27.000000000 -0600
+++ lammps-20Jun17/examples/neb/log.5Oct16.neb.sivac.g++.9	1969-12-31 17:00:00.000000000 -0700
@@ -1,14 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 3 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0    7.5525391    1.6345605   0.16683659    7.5525391    7.5525391    1.5383951            0    1.6207355            0   -2213.3343          0.5   -2212.4096            1   -2211.7959 
-10   0.27332818  0.040944923  0.039164338   0.27332818   0.17804882   0.51235911     0.497084    1.6790474            0   -2213.3364   0.49024121    -2212.824            1   -2213.3211 
-20    0.1820396  0.018049916  0.024428411    0.1820396   0.08601739   0.51038174    0.5080746    1.7224961            0    -2213.337   0.49199582   -2212.8266            1   -2213.3347 
-30  0.043288796 0.0068108825  0.017372479  0.043288796  0.049466709   0.51032316    0.5095943    1.7304745            0   -2213.3371   0.49553568   -2212.8268            1   -2213.3364 
-40  0.042139318 0.0037035773  0.011737071  0.042139318  0.026104737   0.51022733    0.5100163    1.7366752            0   -2213.3373   0.49838067   -2212.8271            1   -2213.3371 
-50  0.025904121 0.0022808707 0.0081058431  0.025904121  0.016908969    0.5101712   0.51008591    1.7391431            0   -2213.3373   0.49923346   -2212.8272            1   -2213.3373 
-59 0.0096287928 0.0012946716  0.005657861 0.0093731008   0.01204121   0.51014185   0.51010207    1.7404554            0   -2213.3374   0.49955696   -2212.8272            1   -2213.3373 
-Climbing replica = 2
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-59   0.01204121 0.0031506449  0.005657861 0.0093731008   0.01204121   0.51014185   0.51010207    1.7404554            0   -2213.3374   0.49955696   -2212.8272            1   -2213.3373 
-63 0.0091530442 0.0016693787 0.0049652227 0.0082075097 0.0091530442   0.51013743   0.51010775    1.7409027            0   -2213.3374   0.50022228   -2212.8272            1   -2213.3373 
diff -Naur lammps-19May17/examples/snap/Ta06A.snapparam lammps-20Jun17/examples/snap/Ta06A.snapparam
--- lammps-19May17/examples/snap/Ta06A.snapparam	2017-03-22 22:19:09.000000000 -0600
+++ lammps-20Jun17/examples/snap/Ta06A.snapparam	2017-05-19 18:24:58.606775000 -0600
@@ -8,8 +8,8 @@
 
 # optional
 
-gamma 1
 rfac0 0.99363
 rmin0 0
 diagonalstyle 3
 bzeroflag 0
+quadraticflag 0
diff -Naur lammps-19May17/examples/snap/W_2940_2017_2.snap lammps-20Jun17/examples/snap/W_2940_2017_2.snap
--- lammps-19May17/examples/snap/W_2940_2017_2.snap	2017-02-24 16:48:54.000000000 -0700
+++ lammps-20Jun17/examples/snap/W_2940_2017_2.snap	2017-05-19 18:24:58.606775000 -0600
@@ -5,7 +5,7 @@
 variable zblcutouter equal 4.8
 variable zblz equal 74
 
-# Specify hybrid with SNAP, ZBL, and long-range Coulomb
+# Specify hybrid with SNAP and ZBL
 
 pair_style hybrid/overlay &
 zbl ${zblcutinner} ${zblcutouter} &
diff -Naur lammps-19May17/examples/snap/W_2940_2017_2.snapparam lammps-20Jun17/examples/snap/W_2940_2017_2.snapparam
--- lammps-19May17/examples/snap/W_2940_2017_2.snapparam	2017-03-22 22:19:09.000000000 -0600
+++ lammps-20Jun17/examples/snap/W_2940_2017_2.snapparam	2017-05-19 18:24:58.606775000 -0600
@@ -6,8 +6,8 @@
 
 # optional
 
-gamma 1
 rfac0 0.99363
 rmin0 0
 diagonalstyle 3
 bzeroflag 0
+quadraticflag 0
diff -Naur lammps-19May17/examples/snap/W_2940_2017_2_He_JW2013.snap lammps-20Jun17/examples/snap/W_2940_2017_2_He_JW2013.snap
--- lammps-19May17/examples/snap/W_2940_2017_2_He_JW2013.snap	2017-02-24 16:48:54.000000000 -0700
+++ lammps-20Jun17/examples/snap/W_2940_2017_2_He_JW2013.snap	2017-05-19 18:24:58.606775000 -0600
@@ -5,7 +5,7 @@
 variable zblcutouter equal 4.8
 variable zblz equal 74
 
-# Specify hybrid with SNAP, ZBL, and long-range Coulomb
+# Specify hybrid with SNAP and ZBL
 
 pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap table spline 10000 table spline 10000
 pair_coeff 	1 1 zbl ${zblz} ${zblz}
diff -Naur lammps-19May17/lib/gpu/Makefile.linux.mixed lammps-20Jun17/lib/gpu/Makefile.linux.mixed
--- lammps-19May17/lib/gpu/Makefile.linux.mixed	2014-09-04 09:42:15.000000000 -0600
+++ lammps-20Jun17/lib/gpu/Makefile.linux.mixed	2017-06-15 09:50:15.051966000 -0600
@@ -8,7 +8,6 @@
 EXTRAMAKE = Makefile.lammps.standard
 
 CUDA_HOME = /usr/local/cuda
-CUDA_HOME = /home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37
 NVCC = nvcc
 
 # Kepler CUDA
diff -Naur lammps-19May17/lib/gpu/Nvidia.makefile lammps-20Jun17/lib/gpu/Nvidia.makefile
--- lammps-19May17/lib/gpu/Nvidia.makefile	2017-05-03 08:39:32.000000000 -0600
+++ lammps-20Jun17/lib/gpu/Nvidia.makefile	2017-06-15 09:50:15.051966000 -0600
@@ -63,6 +63,7 @@
        $(OBJ_DIR)/lal_lj_coul_debye.o $(OBJ_DIR)/lal_lj_coul_debye_ext.o \
        $(OBJ_DIR)/lal_coul_dsf.o $(OBJ_DIR)/lal_coul_dsf_ext.o \
        $(OBJ_DIR)/lal_sw.o $(OBJ_DIR)/lal_sw_ext.o \
+       $(OBJ_DIR)/lal_vashishta.o $(OBJ_DIR)/lal_vashishta_ext.o \
        $(OBJ_DIR)/lal_beck.o $(OBJ_DIR)/lal_beck_ext.o \
        $(OBJ_DIR)/lal_mie.o $(OBJ_DIR)/lal_mie_ext.o \
        $(OBJ_DIR)/lal_soft.o $(OBJ_DIR)/lal_soft_ext.o \
@@ -117,6 +118,7 @@
        $(OBJ_DIR)/lj_coul_debye.cubin $(OBJ_DIR)/lj_coul_debye_cubin.h \
        $(OBJ_DIR)/coul_dsf.cubin $(OBJ_DIR)/coul_dsf_cubin.h \
        $(OBJ_DIR)/sw.cubin $(OBJ_DIR)/sw_cubin.h \
+       $(OBJ_DIR)/vashishta.cubin $(OBJ_DIR)/vashishta_cubin.h \
        $(OBJ_DIR)/beck.cubin $(OBJ_DIR)/beck_cubin.h \
        $(OBJ_DIR)/mie.cubin $(OBJ_DIR)/mie_cubin.h \
        $(OBJ_DIR)/soft.cubin $(OBJ_DIR)/soft_cubin.h \
@@ -613,6 +615,18 @@
 $(OBJ_DIR)/lal_coul_dsf_ext.o: $(ALL_H) lal_coul_dsf.h lal_coul_dsf_ext.cpp lal_base_charge.h
 	$(CUDR) -o $@ -c lal_coul_dsf_ext.cpp -I$(OBJ_DIR)
 
+$(OBJ_DIR)/vashishta.cubin: lal_vashishta.cu lal_precision.h lal_preprocessor.h
+	$(CUDA) --cubin -DNV_KERNEL -o $@ lal_vashishta.cu
+
+$(OBJ_DIR)/vashishta_cubin.h: $(OBJ_DIR)/vashishta.cubin $(OBJ_DIR)/vashishta.cubin
+	$(BIN2C) -c -n vashishta $(OBJ_DIR)/vashishta.cubin > $(OBJ_DIR)/vashishta_cubin.h
+
+$(OBJ_DIR)/lal_vashishta.o: $(ALL_H) lal_vashishta.h lal_vashishta.cpp $(OBJ_DIR)/vashishta_cubin.h $(OBJ_DIR)/lal_base_three.o
+	$(CUDR) -o $@ -c lal_vashishta.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_vashishta_ext.o: $(ALL_H) lal_vashishta.h lal_vashishta_ext.cpp lal_base_three.h
+	$(CUDR) -o $@ -c lal_vashishta_ext.cpp -I$(OBJ_DIR)
+
 $(OBJ_DIR)/sw.cubin: lal_sw.cu lal_precision.h lal_preprocessor.h
 	$(CUDA) --cubin -DNV_KERNEL -o $@ lal_sw.cu
 
diff -Naur lammps-19May17/lib/gpu/Opencl.makefile lammps-20Jun17/lib/gpu/Opencl.makefile
--- lammps-19May17/lib/gpu/Opencl.makefile	2017-05-03 08:39:32.000000000 -0600
+++ lammps-20Jun17/lib/gpu/Opencl.makefile	2017-06-15 09:50:15.051966000 -0600
@@ -52,6 +52,7 @@
        $(OBJ_DIR)/lal_lj_coul_debye.o $(OBJ_DIR)/lal_lj_coul_debye_ext.o \
        $(OBJ_DIR)/lal_coul_dsf.o $(OBJ_DIR)/lal_coul_dsf_ext.o \
        $(OBJ_DIR)/lal_sw.o $(OBJ_DIR)/lal_sw_ext.o \
+       $(OBJ_DIR)/lal_vashishta.o $(OBJ_DIR)/lal_vashishta_ext.o \
        $(OBJ_DIR)/lal_beck.o $(OBJ_DIR)/lal_beck_ext.o \
        $(OBJ_DIR)/lal_mie.o $(OBJ_DIR)/lal_mie_ext.o \
        $(OBJ_DIR)/lal_soft.o $(OBJ_DIR)/lal_soft_ext.o \
@@ -92,7 +93,7 @@
        $(OBJ_DIR)/tersoff_cl.h $(OBJ_DIR)/tersoff_zbl_cl.h \
        $(OBJ_DIR)/tersoff_mod_cl.h $(OBJ_DIR)/coul_cl.h \
        $(OBJ_DIR)/coul_debye_cl.h $(OBJ_DIR)/zbl_cl.h \
-       $(OBJ_DIR)/lj_cubic_cl.h
+       $(OBJ_DIR)/lj_cubic_cl.h $(OBJ_DIR)/vashishta_cl.h
 
 
 OCL_EXECS = $(BIN_DIR)/ocl_get_devices
@@ -450,6 +451,15 @@
 $(OBJ_DIR)/lal_sw_ext.o: $(ALL_H) lal_sw.h lal_sw_ext.cpp lal_base_three.h
 	$(OCL) -o $@ -c lal_sw_ext.cpp -I$(OBJ_DIR)
 
+$(OBJ_DIR)/vashishta_cl.h: lal_vashishta.cu $(PRE1_H)
+	$(BSH) ./geryon/file_to_cstr.sh vashishta $(PRE1_H) lal_vashishta.cu $(OBJ_DIR)/vashishta_cl.h;
+
+$(OBJ_DIR)/lal_vashishta.o: $(ALL_H) lal_vashishta.h lal_vashishta.cpp  $(OBJ_DIR)/vashishta_cl.h $(OBJ_DIR)/vashishta_cl.h $(OBJ_DIR)/lal_base_three.o
+	$(OCL) -o $@ -c lal_vashishta.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_vashishta_ext.o: $(ALL_H) lal_vashishta.h lal_vashishta_ext.cpp lal_base_three.h
+	$(OCL) -o $@ -c lal_vashishta_ext.cpp -I$(OBJ_DIR)
+
 $(OBJ_DIR)/beck_cl.h: lal_beck.cu $(PRE1_H)
 	$(BSH) ./geryon/file_to_cstr.sh beck $(PRE1_H) lal_beck.cu $(OBJ_DIR)/beck_cl.h;
 
diff -Naur lammps-19May17/lib/gpu/lal_vashishta.cpp lammps-20Jun17/lib/gpu/lal_vashishta.cpp
--- lammps-19May17/lib/gpu/lal_vashishta.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/gpu/lal_vashishta.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,283 @@
+/***************************************************************************
+                                vashishta.cpp
+                             -------------------
+                            Anders Hafreager (UiO)
+
+  Class for acceleration of the vashishta pair style.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                : Mon June 12, 2017
+    email                : andershaf@gmail.com
+ ***************************************************************************/
+
+#if defined(USE_OPENCL)
+#include "vashishta_cl.h"
+#elif defined(USE_CUDART)
+const char *vashishta=0;
+#else
+#include "vashishta_cubin.h"
+#endif
+
+#include "lal_vashishta.h"
+#include <cassert>
+using namespace LAMMPS_AL;
+#define VashishtaT Vashishta<numtyp, acctyp>
+
+extern Device<PRECISION,ACC_PRECISION> device;
+
+template <class numtyp, class acctyp>
+VashishtaT::Vashishta() : BaseThree<numtyp,acctyp>(), _allocated(false) {
+}
+
+template <class numtyp, class acctyp>
+VashishtaT::~Vashishta() {
+  clear();
+}
+
+template <class numtyp, class acctyp>
+int VashishtaT::bytes_per_atom(const int max_nbors) const {
+  return this->bytes_per_atom_atomic(max_nbors);
+}
+
+template <class numtyp, class acctyp>
+int VashishtaT::init(const int ntypes, const int nlocal, const int nall, const int max_nbors,
+           const double cell_size, const double gpu_split, FILE *_screen,
+           int* host_map, const int nelements, int*** host_elem2param, const int nparams,
+           const double* cutsq, const double* r0,
+           const double* gamma, const double* eta,
+           const double* lam1inv, const double* lam4inv,
+           const double* zizj, const double* mbigd,
+           const double* dvrc, const double* big6w, 
+           const double* heta, const double* bigh,
+           const double* bigw, const double* c0,
+           const double* costheta, const double* bigb,
+           const double* big2b, const double* bigc)
+{
+  int success;
+  success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
+                           _screen,vashishta,"k_vashishta","k_vashishta_three_center",
+                           "k_vashishta_three_end");
+  if (success!=0)
+    return success;
+
+  // If atom type constants fit in shared memory use fast kernel
+  int lj_types=ntypes;
+  shared_types=false;
+  int max_shared_types=this->device->max_shared_types();
+  if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
+    lj_types=max_shared_types;
+    shared_types=true;
+  }
+  _lj_types=lj_types;
+
+  _nparams = nparams;
+  _nelements = nelements;
+
+  UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
+                             UCL_WRITE_ONLY);
+
+  for (int i=0; i<nparams; i++) {
+    dview[i].x=(numtyp)0;
+    dview[i].y=(numtyp)0;
+    dview[i].z=(numtyp)0;
+    dview[i].w=(numtyp)0;
+  }
+
+  // pack coefficients into arrays
+  param1.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
+
+  for (int i=0; i<nparams; i++) {
+    dview[i].x=static_cast<numtyp>(eta[i]);
+    dview[i].y=static_cast<numtyp>(lam1inv[i]);
+    dview[i].z=static_cast<numtyp>(lam4inv[i]);
+    dview[i].w=static_cast<numtyp>(zizj[i]);
+  }
+
+  ucl_copy(param1,dview,false);
+  param1_tex.get_texture(*(this->pair_program),"param1_tex");
+  param1_tex.bind_float(param1,4);
+
+  param2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
+
+  for (int i=0; i<nparams; i++) {
+    dview[i].x=static_cast<numtyp>(mbigd[i]);
+    dview[i].y=static_cast<numtyp>(dvrc[i]);
+    dview[i].z=static_cast<numtyp>(big6w[i]);
+    dview[i].w=static_cast<numtyp>(heta[i]);
+  }
+
+  ucl_copy(param2,dview,false);
+  param2_tex.get_texture(*(this->pair_program),"param2_tex");
+  param2_tex.bind_float(param2,4);
+
+  param3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
+
+  for (int i=0; i<nparams; i++) {
+    dview[i].x=static_cast<numtyp>(bigh[i]);
+    dview[i].y=static_cast<numtyp>(bigw[i]);
+    dview[i].z=static_cast<numtyp>(dvrc[i]);
+    dview[i].w=static_cast<numtyp>(c0[i]);
+  }
+
+  ucl_copy(param3,dview,false);
+  param3_tex.get_texture(*(this->pair_program),"param3_tex");
+  param3_tex.bind_float(param3,4);
+
+  param4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
+
+  for (int i=0; i<nparams; i++) {
+    double r0sq = r0[i]*r0[i]-1e-4; // TODO: should we have the 1e-4?
+
+    dview[i].x=static_cast<numtyp>(r0sq);
+    dview[i].y=static_cast<numtyp>(gamma[i]);
+    dview[i].z=static_cast<numtyp>(cutsq[i]);
+    dview[i].w=static_cast<numtyp>(r0[i]);
+  }
+
+  ucl_copy(param4,dview,false);
+  param4_tex.get_texture(*(this->pair_program),"param4_tex");
+  param4_tex.bind_float(param4,4);
+
+  param5.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
+
+  for (int i=0; i<nparams; i++) {
+    dview[i].x=static_cast<numtyp>(bigc[i]);
+    dview[i].y=static_cast<numtyp>(costheta[i]);
+    dview[i].z=static_cast<numtyp>(bigb[i]);
+    dview[i].w=static_cast<numtyp>(big2b[i]);
+  }
+
+  ucl_copy(param5,dview,false);
+  param5_tex.get_texture(*(this->pair_program),"param5_tex");
+  param5_tex.bind_float(param5,4);
+
+  UCL_H_Vec<int> dview_elem2param(nelements*nelements*nelements,
+                           *(this->ucl_device), UCL_WRITE_ONLY);
+
+  elem2param.alloc(nelements*nelements*nelements,*(this->ucl_device),
+                   UCL_READ_ONLY);
+
+  for (int i = 0; i < nelements; i++)
+    for (int j = 0; j < nelements; j++)
+      for (int k = 0; k < nelements; k++) {
+         int idx = i*nelements*nelements+j*nelements+k;
+         dview_elem2param[idx] = host_elem2param[i][j][k];
+      }
+
+  ucl_copy(elem2param,dview_elem2param,false);
+
+  UCL_H_Vec<int> dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY);
+  for (int i = 0; i < ntypes; i++)
+    dview_map[i] = host_map[i];
+
+  map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY);
+  ucl_copy(map,dview_map,false);
+
+  _allocated=true;
+  this->_max_bytes=param1.row_bytes()+param2.row_bytes()+param3.row_bytes()+param4.row_bytes()+param5.row_bytes()+
+    map.row_bytes()+elem2param.row_bytes();
+  return 0;
+}
+
+template <class numtyp, class acctyp>
+void VashishtaT::clear() {
+  if (!_allocated)
+    return;
+  _allocated=false;
+
+  param1.clear();
+  param2.clear();
+  param3.clear();
+  param4.clear();
+  param5.clear();
+  map.clear();
+  elem2param.clear();
+  this->clear_atomic();
+}
+
+template <class numtyp, class acctyp>
+double VashishtaT::host_memory_usage() const {
+  return this->host_memory_usage_atomic()+sizeof(Vashishta<numtyp,acctyp>);
+}
+
+#define KTHREADS this->_threads_per_atom
+#define JTHREADS this->_threads_per_atom
+// ---------------------------------------------------------------------------
+// Calculate energies, forces, and torques
+// ---------------------------------------------------------------------------
+template <class numtyp, class acctyp>
+void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) {
+  // Compute the block size and grid size to keep all cores busy
+  int BX=this->block_pair();
+  int eflag, vflag;
+  if (_eflag)
+    eflag=1;
+  else
+    eflag=0;
+
+  if (_vflag)
+    vflag=1;
+  else
+    vflag=0;
+
+  int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                               (BX/this->_threads_per_atom)));
+
+  // this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1
+  // this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1
+  int ainum=this->ans->inum();
+  int nbor_pitch=this->nbor->nbor_pitch();
+  this->time_pair.start();
+
+  this->k_pair.set_size(GX,BX);
+  this->k_pair.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
+                   &map, &elem2param, &_nelements,
+                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+                   &this->ans->force, &this->ans->engv,
+                   &eflag, &vflag, &ainum, &nbor_pitch,
+                   &this->_threads_per_atom);
+
+  BX=this->block_size();
+  GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                           (BX/(KTHREADS*JTHREADS))));
+  
+  this->k_three_center.set_size(GX,BX);
+  this->k_three_center.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
+                           &map, &elem2param, &_nelements,
+                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+                           &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
+                           &nbor_pitch, &this->_threads_per_atom, &evatom);
+  Answer<numtyp,acctyp> *end_ans;
+  #ifdef THREE_CONCURRENT
+  end_ans=this->ans2;
+  #else
+  end_ans=this->ans;
+  #endif
+  if (evatom!=0) {
+    
+    this->k_three_end_vatom.set_size(GX,BX);
+    this->k_three_end_vatom.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
+                          &map, &elem2param, &_nelements,
+                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+                          &this->nbor->dev_acc,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
+                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+  } else {
+    
+    this->k_three_end.set_size(GX,BX);
+    this->k_three_end.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
+                          &map, &elem2param, &_nelements,
+                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+                          &this->nbor->dev_acc,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
+                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+  }
+
+  this->time_pair.stop();
+}
+
+template class Vashishta<PRECISION,ACC_PRECISION>;
+
diff -Naur lammps-19May17/lib/gpu/lal_vashishta.cu lammps-20Jun17/lib/gpu/lal_vashishta.cu
--- lammps-19May17/lib/gpu/lal_vashishta.cu	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/gpu/lal_vashishta.cu	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,744 @@
+// **************************************************************************
+//                                 vashishta.cu
+//                             -------------------
+//                           Anders Hafreager (UiO)
+//
+//  Device code for acceleration of the vashishta pair style
+//
+// __________________________________________________________________________
+//    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+// __________________________________________________________________________
+//
+//    begin                : Mon June 12, 2017
+//    email                : andershaf@gmail.com
+// ***************************************************************************/
+
+#ifdef NV_KERNEL
+#include "lal_aux_fun1.h"
+
+#ifndef _DOUBLE_DOUBLE
+texture<float4> pos_tex;
+texture<float4> param1_tex;
+texture<float4> param2_tex;
+texture<float4> param3_tex;
+texture<float4> param4_tex;
+texture<float4> param5_tex;
+#else
+texture<int4,1> pos_tex;
+texture<int4> param1_tex;
+texture<int4> param2_tex;
+texture<int4> param3_tex;
+texture<int4> param4_tex;
+texture<int4> param5_tex;
+#endif
+
+#else
+#define pos_tex x_
+#define param1_tex param1
+#define param2_tex param2
+#define param3_tex param3
+#define param4_tex param4
+#define param5_tex param5
+#endif
+
+#define THIRD (numtyp)0.66666666666666666667
+
+//#define THREE_CONCURRENT
+
+#if (ARCH < 300)
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
+                      eflag, vflag, ans, engv)                              \
+  if (t_per_atom>1) {                                                       \
+    __local acctyp red_acc[6][BLOCK_ELLIPSE];                               \
+    red_acc[0][tid]=f.x;                                                    \
+    red_acc[1][tid]=f.y;                                                    \
+    red_acc[2][tid]=f.z;                                                    \
+    red_acc[3][tid]=energy;                                                 \
+    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      if (offset < s) {                                                     \
+        for (int r=0; r<4; r++)                                             \
+          red_acc[r][tid] += red_acc[r][tid+s];                             \
+      }                                                                     \
+    }                                                                       \
+    f.x=red_acc[0][tid];                                                    \
+    f.y=red_acc[1][tid];                                                    \
+    f.z=red_acc[2][tid];                                                    \
+    energy=red_acc[3][tid];                                                 \
+    if (vflag>0) {                                                          \
+      for (int r=0; r<6; r++)                                               \
+        red_acc[r][tid]=virial[r];                                          \
+      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
+        if (offset < s) {                                                   \
+          for (int r=0; r<6; r++)                                           \
+            red_acc[r][tid] += red_acc[r][tid+s];                           \
+        }                                                                   \
+      }                                                                     \
+      for (int r=0; r<6; r++)                                               \
+        virial[r]=red_acc[r][tid];                                          \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0) {                                                          \
+    int ei=ii;                                                              \
+    if (eflag>0) {                                                          \
+      engv[ei]+=energy*(acctyp)0.5;                                         \
+      ei+=inum;                                                             \
+    }                                                                       \
+    if (vflag>0) {                                                          \
+      for (int i=0; i<6; i++) {                                             \
+        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
+        ei+=inum;                                                           \
+      }                                                                     \
+    }                                                                       \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }
+
+#else
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
+                      eflag, vflag, ans, engv)                              \
+  if (t_per_atom>1) {                                                       \
+    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+        f.x += shfl_xor(f.x, s, t_per_atom);                                \
+        f.y += shfl_xor(f.y, s, t_per_atom);                                \
+        f.z += shfl_xor(f.z, s, t_per_atom);                                \
+        energy += shfl_xor(energy, s, t_per_atom);                          \
+    }                                                                       \
+    if (vflag>0) {                                                          \
+      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
+          for (int r=0; r<6; r++)                                           \
+            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
+      }                                                                     \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0) {                                                          \
+    int ei=ii;                                                              \
+    if (eflag>0) {                                                          \
+      engv[ei]+=energy*(acctyp)0.5;                                         \
+      ei+=inum;                                                             \
+    }                                                                       \
+    if (vflag>0) {                                                          \
+      for (int i=0; i<6; i++) {                                             \
+        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
+        ei+=inum;                                                           \
+      }                                                                     \
+    }                                                                       \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }
+
+#endif
+
+
+__kernel void k_vashishta(const __global numtyp4 *restrict x_,
+                   const __global numtyp4 *restrict param1,
+                   const __global numtyp4 *restrict param2,
+                   const __global numtyp4 *restrict param3,
+                   const __global numtyp4 *restrict param4,
+                   const __global numtyp4 *restrict param5,
+                   const __global int *restrict map,
+                   const __global int *restrict elem2param,
+                   const int nelements,
+                   const __global int * dev_nbor,
+                   const __global int * dev_packed,
+                   __global acctyp4 *restrict ans,
+                   __global acctyp *restrict engv,
+                   const int eflag, const int vflag, const int inum,
+                   const int nbor_pitch, const int t_per_atom) {
+  __local int n_stride;
+  int tid, ii, offset;
+  atom_info(t_per_atom,ii,tid,offset);
+
+  acctyp energy=(acctyp)0;
+  acctyp4 f;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp virial[6];
+  for (int i=0; i<6; i++)
+    virial[i]=(acctyp)0;
+
+  __syncthreads();
+
+  if (ii<inum) {
+    int nbor, nbor_end;
+    int i, numj;
+    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
+              n_stride,nbor_end,nbor);
+
+    numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    int itype=ix.w;
+    itype=map[itype];
+
+    for ( ; nbor<nbor_end; nbor+=n_stride) {
+
+      int j=dev_packed[nbor];
+      j &= NEIGHMASK;
+
+      numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      int jtype=jx.w;
+      jtype=map[jtype];
+
+      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+
+      // Compute r12
+      numtyp delx = ix.x-jx.x;
+      numtyp dely = ix.y-jx.y;
+      numtyp delz = ix.z-jx.z;
+      numtyp rsq = delx*delx+dely*dely+delz*delz;
+
+      if (rsq<param4[ijparam].z) { // cutsq = param4[ijparam].z
+        numtyp4 param1_ijparam; fetch4(param1_ijparam,ijparam,param1_tex);
+        numtyp param1_eta=param1_ijparam.x;
+        numtyp param1_lam1inv=param1_ijparam.y;
+        numtyp param1_lam4inv=param1_ijparam.z;
+        numtyp param1_zizj=param1_ijparam.w;
+
+        numtyp4 param2_ijparam; fetch4(param2_ijparam,ijparam,param2_tex);
+        numtyp param2_mbigd=param2_ijparam.x;
+        numtyp param2_dvrc =param2_ijparam.y;
+        numtyp param2_big6w=param2_ijparam.z;
+        numtyp param2_heta =param2_ijparam.w;
+
+        numtyp4 param3_ijparam; fetch4(param3_ijparam,ijparam,param3_tex);
+        numtyp param3_bigh=param3_ijparam.x;
+        numtyp param3_bigw=param3_ijparam.y;
+        numtyp param3_dvrc=param3_ijparam.z;
+        numtyp param3_c0  =param3_ijparam.w;
+
+        numtyp r=sqrt(rsq);
+        numtyp rinvsq=1.0/rsq;
+        numtyp r4inv = rinvsq*rinvsq;
+        numtyp r6inv = rinvsq*r4inv;
+
+        numtyp reta = pow(r,-param1_eta);
+        numtyp lam1r = r*param1_lam1inv;
+        numtyp lam4r = r*param1_lam4inv;
+        numtyp vc2 = param1_zizj * exp(-lam1r)/r;
+        numtyp vc3 = param2_mbigd * r4inv*exp(-lam4r);
+
+        numtyp force = (param2_dvrc*r
+            - (4.0*vc3 + lam4r*vc3+param2_big6w*r6inv
+               - param2_heta*reta - vc2 - lam1r*vc2)
+            ) * rinvsq;
+
+        f.x+=delx*force;
+        f.y+=dely*force;
+        f.z+=delz*force;
+        if (eflag>0)
+          energy += (param3_bigh*reta+vc2-vc3-param3_bigw*r6inv-r*param3_dvrc+param3_c0);
+          
+        if (vflag>0) {
+          virial[0] += delx*delx*force;
+          virial[1] += dely*dely*force;
+          virial[2] += delz*delz*force;
+          virial[3] += delx*dely*force;
+          virial[4] += delx*delz*force;
+          virial[5] += dely*delz*force;
+        }
+      }
+    } // for nbor
+
+    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                  ans,engv);
+  } // if ii
+
+}
+
+#define threebody(delr1x, delr1y, delr1z, eflag, energy)                     \
+{                                                                            \
+  numtyp r1 = ucl_sqrt(rsq1);                                                \
+  numtyp rinvsq1 = ucl_recip(rsq1);                                          \
+  numtyp rainv1 = ucl_recip(r1 - param_r0_ij);                               \
+  numtyp gsrainv1 = param_gamma_ij * rainv1;                                    \
+  numtyp gsrainvsq1 = gsrainv1*rainv1/r1;                                    \
+  numtyp expgsrainv1 = ucl_exp(gsrainv1);                                    \
+                                                                             \
+  numtyp r2 = ucl_sqrt(rsq2);                                                \
+  numtyp rinvsq2 = ucl_recip(rsq2);                                          \
+  numtyp rainv2 = ucl_recip(r2 - param_r0_ik);                               \
+  numtyp gsrainv2 = param_gamma_ik * rainv2;                                    \
+  numtyp gsrainvsq2 = gsrainv2*rainv2/r2;                                    \
+  numtyp expgsrainv2 = ucl_exp(gsrainv2);                                    \
+                                                                             \
+  numtyp rinv12 = ucl_recip(r1*r2);                                          \
+  numtyp cs = (delr1x*delr2x + delr1y*delr2y + delr1z*delr2z) * rinv12;      \
+  numtyp delcs = cs - param_costheta_ijk;                                       \
+  numtyp delcssq = delcs*delcs;                                              \
+  numtyp pcsinv = param_bigc_ijk*delcssq+1.0;                                   \
+  numtyp pcsinvsq = pcsinv*pcsinv;                                           \
+  numtyp pcs = delcssq/pcsinv;                                               \
+                                                                             \
+  numtyp facexp = expgsrainv1*expgsrainv2;                                   \
+                                                                             \
+  numtyp facrad = param_bigb_ijk * facexp*pcs;                                  \
+  numtyp frad1 = facrad*gsrainvsq1;                                          \
+  numtyp frad2 = facrad*gsrainvsq2;                                          \
+  numtyp facang = param_big2b_ijk * facexp*delcs/pcsinvsq;                      \
+  numtyp facang12 = rinv12*facang;                                           \
+  numtyp csfacang = cs*facang;                                               \
+  numtyp csfac1 = rinvsq1*csfacang;                                          \
+                                                                             \
+  fjx = delr1x*(frad1+csfac1)-delr2x*facang12;                               \
+  fjy = delr1y*(frad1+csfac1)-delr2y*facang12;                               \
+  fjz = delr1z*(frad1+csfac1)-delr2z*facang12;                               \
+                                                                             \
+  numtyp csfac2 = rinvsq2*csfacang;                                          \
+                                                                             \
+  fkx = delr2x*(frad2+csfac2)-delr1x*facang12;                               \
+  fky = delr2y*(frad2+csfac2)-delr1y*facang12;                               \
+  fkz = delr2z*(frad2+csfac2)-delr1z*facang12;                               \
+                                                                             \
+  if (eflag>0)                                                               \
+    energy+=facrad;                                                          \
+  if (vflag>0) {                                                             \
+    virial[0] += delr1x*fjx + delr2x*fkx;                                    \
+    virial[1] += delr1y*fjy + delr2y*fky;                                    \
+    virial[2] += delr1z*fjz + delr2z*fkz;                                    \
+    virial[3] += delr1x*fjy + delr2x*fky;                                    \
+    virial[4] += delr1x*fjz + delr2x*fkz;                                    \
+    virial[5] += delr1y*fjz + delr2y*fkz;                                    \
+  }                                                                          \
+}
+
+#define threebody_half(delr1x, delr1y, delr1z)                               \
+{                                                                            \
+  numtyp r1 = ucl_sqrt(rsq1);                                                \
+  numtyp rinvsq1 = ucl_recip(rsq1);                                          \
+  numtyp rainv1 = ucl_recip(r1 - param_r0_ij);                               \
+  numtyp gsrainv1 = param_gamma_ij * rainv1;                                    \
+  numtyp gsrainvsq1 = gsrainv1*rainv1/r1;                                    \
+  numtyp expgsrainv1 = ucl_exp(gsrainv1);                                    \
+                                                                             \
+  numtyp r2 = ucl_sqrt(rsq2);                                                \
+  numtyp rainv2 = ucl_recip(r2 - param_r0_ik);                               \
+  numtyp gsrainv2 = param_gamma_ik * rainv2;                                    \
+  numtyp expgsrainv2 = ucl_exp(gsrainv2);                                    \
+                                                                             \
+  numtyp rinv12 = ucl_recip(r1*r2);                                          \
+  numtyp cs = (delr1x*delr2x + delr1y*delr2y + delr1z*delr2z) * rinv12;      \
+  numtyp delcs = cs - param_costheta_ijk;                                       \
+  numtyp delcssq = delcs*delcs;                                              \
+  numtyp pcsinv = param_bigc_ijk*delcssq+1.0;                                   \
+  numtyp pcsinvsq = pcsinv*pcsinv;                                           \
+  numtyp pcs = delcssq/pcsinv;                                               \
+                                                                             \
+  numtyp facexp = expgsrainv1*expgsrainv2;                                   \
+                                                                             \
+  numtyp facrad = param_bigb_ijk * facexp*pcs;                                  \
+  numtyp frad1 = facrad*gsrainvsq1;                                          \
+  numtyp facang = param_big2b_ijk * facexp*delcs/pcsinvsq;                      \
+  numtyp facang12 = rinv12*facang;                                           \
+  numtyp csfacang = cs*facang;                                               \
+  numtyp csfac1 = rinvsq1*csfacang;                                          \
+                                                                             \
+  fjx = delr1x*(frad1+csfac1)-delr2x*facang12;                               \
+  fjy = delr1y*(frad1+csfac1)-delr2y*facang12;                               \
+  fjz = delr1z*(frad1+csfac1)-delr2z*facang12;                               \
+}
+
+__kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_,
+                                const __global numtyp4 *restrict param1,
+                                const __global numtyp4 *restrict param2,
+                                const __global numtyp4 *restrict param3,
+                                const __global numtyp4 *restrict param4,
+                                const __global numtyp4 *restrict param5,
+                                const __global int *restrict map,
+                                const __global int *restrict elem2param,
+                                const int nelements,
+                                const __global int * dev_nbor,
+                                const __global int * dev_packed,
+                                __global acctyp4 *restrict ans,
+                                __global acctyp *restrict engv,
+                                const int eflag, const int vflag,
+                                const int inum,  const int nbor_pitch,
+                                const int t_per_atom, const int evatom) {
+  __local int tpa_sq, n_stride;
+  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
+  numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
+
+  int tid, ii, offset;
+  atom_info(tpa_sq,ii,tid,offset);
+
+  acctyp energy=(acctyp)0;
+  acctyp4 f;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp virial[6];
+  for (int i=0; i<6; i++)
+    virial[i]=(acctyp)0;
+
+  __syncthreads();
+
+  if (ii<inum) {
+    int i, numj, nbor_j, nbor_end;
+
+    int offset_j=offset/t_per_atom;
+    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+              n_stride,nbor_end,nbor_j);
+    int offset_k=tid & (t_per_atom-1);
+
+    numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    int itype=ix.w;
+    itype=map[itype];
+
+    for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
+
+      int j=dev_packed[nbor_j];
+      j &= NEIGHMASK;
+
+      numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      int jtype=jx.w;
+      jtype=map[jtype];
+
+      // Compute r12
+      numtyp delr1x = jx.x-ix.x;
+      numtyp delr1y = jx.y-ix.y;
+      numtyp delr1z = jx.z-ix.z;
+      numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
+
+      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+      
+      numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex);
+      param_r0sq_ij=param4_ijparam.x;
+      if (rsq1 > param_r0sq_ij) continue;
+      param_gamma_ij=param4_ijparam.y;
+      param_r0_ij=param4_ijparam.w;
+      
+      int nbor_k=nbor_j-offset_j+offset_k;
+      if (nbor_k<=nbor_j)
+        nbor_k+=n_stride;
+
+      for ( ; nbor_k<nbor_end; nbor_k+=n_stride) {
+        int k=dev_packed[nbor_k];
+        k &= NEIGHMASK;
+
+        numtyp4 kx; fetch4(kx,k,pos_tex);
+        int ktype=kx.w;
+        ktype=map[ktype];
+        int ikparam=elem2param[itype*nelements*nelements+ktype*nelements+ktype];
+        numtyp4 param4_ikparam; fetch4(param4_ikparam,ikparam,param4_tex);
+
+        numtyp delr2x = kx.x-ix.x;
+        numtyp delr2y = kx.y-ix.y;
+        numtyp delr2z = kx.z-ix.z;
+        numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
+
+        param_r0sq_ik=param4_ikparam.x;
+        if (rsq2 < param_r0sq_ik) {
+          param_gamma_ik=param4_ikparam.y;
+          param_r0_ik=param4_ikparam.w;
+
+          int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+ktype];
+          numtyp4 param5_ijkparam; fetch4(param5_ijkparam,ijkparam,param5_tex);
+          param_bigc_ijk=param5_ijkparam.x;
+          param_bigb_ijk=param5_ijkparam.z;
+          param_big2b_ijk=param5_ijkparam.w;
+          param_costheta_ijk=param5_ijkparam.y;
+
+          numtyp fjx, fjy, fjz, fkx, fky, fkz;
+          threebody(delr1x,delr1y,delr1z,eflag,energy);
+
+          f.x -= fjx + fkx;
+          f.y -= fjy + fky;
+          f.z -= fjz + fkz;
+        }
+      }
+    } // for nbor
+
+    numtyp pre;
+    if (evatom==1)
+      pre=THIRD;
+    else
+      pre=(numtyp)2.0;
+    energy*=pre;
+    for (int i=0; i<6; i++)
+      virial[i]*=pre;
+
+    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                    eflag,vflag,ans,engv);
+
+  } // if ii
+}
+
+__kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
+                             const __global numtyp4 *restrict param1,
+                             const __global numtyp4 *restrict param2,
+                             const __global numtyp4 *restrict param3,
+                             const __global numtyp4 *restrict param4,
+                             const __global numtyp4 *restrict param5,
+                             const __global int *restrict map,
+                             const __global int *restrict elem2param,
+                             const int nelements,
+                             const __global int * dev_nbor,
+                             const __global int * dev_packed,
+                             const __global int * dev_acc,
+                             __global acctyp4 *restrict ans,
+                             __global acctyp *restrict engv,
+                             const int eflag, const int vflag,
+                             const int inum,  const int nbor_pitch,
+                             const int t_per_atom, const int gpu_nbor) {
+  __local int tpa_sq, n_stride;
+  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
+  numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
+
+  int tid, ii, offset;
+  atom_info(tpa_sq,ii,tid,offset);
+
+  acctyp energy=(acctyp)0;
+  acctyp4 f;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp virial[6];
+  for (int i=0; i<6; i++)
+    virial[i]=(acctyp)0;
+
+  __syncthreads();
+
+  if (ii<inum) {
+    int i, numj, nbor_j, nbor_end, k_end;
+
+    int offset_j=offset/t_per_atom;
+    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+              n_stride,nbor_end,nbor_j);
+    int offset_k=tid & (t_per_atom-1);
+
+    numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    int itype=ix.w;
+    itype=map[itype];
+
+    for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
+      int j=dev_packed[nbor_j];
+      j &= NEIGHMASK;
+
+      numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      int jtype=jx.w;
+      jtype=map[jtype];
+
+      // Compute r12
+      numtyp delr1x = ix.x-jx.x;
+      numtyp delr1y = ix.y-jx.y;
+      numtyp delr1z = ix.z-jx.z;
+      numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
+
+      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+      numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex);
+      param_r0sq_ij = param4_ijparam.x;
+      if (rsq1 > param_r0sq_ij) continue;
+
+      param_gamma_ij=param4_ijparam.y;
+      param_r0_ij = param4_ijparam.w;
+      
+      int nbor_k,numk;
+      if (dev_nbor==dev_packed) {
+        if (gpu_nbor) nbor_k=j+nbor_pitch;
+        else nbor_k=dev_acc[j]+nbor_pitch;
+        numk=dev_nbor[nbor_k];
+        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+        nbor_k+=offset_k;
+      } else {
+        nbor_k=dev_acc[j]+nbor_pitch;
+        numk=dev_nbor[nbor_k];
+        nbor_k+=nbor_pitch;
+        nbor_k=dev_nbor[nbor_k];
+        k_end=nbor_k+numk;
+        nbor_k+=offset_k;
+      }
+
+      for ( ; nbor_k<k_end; nbor_k+=n_stride) {
+        int k=dev_packed[nbor_k];
+        k &= NEIGHMASK;
+
+        if (k == i) continue;
+
+        numtyp4 kx; fetch4(kx,k,pos_tex);
+        int ktype=kx.w;
+        ktype=map[ktype];
+        int ikparam=elem2param[jtype*nelements*nelements+ktype*nelements+ktype]; //jk
+
+        numtyp delr2x = kx.x - jx.x;
+        numtyp delr2y = kx.y - jx.y;
+        numtyp delr2z = kx.z - jx.z;
+        numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
+        numtyp4 param4_ikparam; fetch4(param4_ikparam,ikparam,param4_tex);
+        param_r0sq_ik=param4_ikparam.x;
+
+        if (rsq2 < param_r0sq_ik) {
+          param_gamma_ik=param4_ikparam.y;
+          param_r0_ik=param4_ikparam.w;
+          
+          int ijkparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype]; //jik
+          numtyp4 param5_ijkparam; fetch4(param5_ijkparam,ijkparam,param5_tex);
+          param_bigc_ijk=param5_ijkparam.x;
+          param_costheta_ijk=param5_ijkparam.y;
+          param_bigb_ijk=param5_ijkparam.z;
+          param_big2b_ijk=param5_ijkparam.w;
+          
+          numtyp fjx, fjy, fjz;
+          //if (evatom==0) {
+            threebody_half(delr1x,delr1y,delr1z);
+          //} else {
+          //  numtyp fkx, fky, fkz;
+          //  threebody(delr1x,delr1y,delr1z,eflag,energy);
+          //}
+
+          f.x += fjx;
+          f.y += fjy;
+          f.z += fjz;
+        }
+      }
+
+    } // for nbor
+    #ifdef THREE_CONCURRENT
+    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv);
+    #else
+    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                    eflag,vflag,ans,engv);
+    #endif
+  } // if ii
+}
+
+__kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
+                             const __global numtyp4 *restrict param1,
+                             const __global numtyp4 *restrict param2,
+                             const __global numtyp4 *restrict param3,
+                             const __global numtyp4 *restrict param4,
+                             const __global numtyp4 *restrict param5,
+                             const __global int *restrict map,
+                             const __global int *restrict elem2param,
+                             const int nelements,
+                             const __global int * dev_nbor,
+                             const __global int * dev_packed,
+                             const __global int * dev_acc,
+                             __global acctyp4 *restrict ans,
+                             __global acctyp *restrict engv,
+                             const int eflag, const int vflag,
+                             const int inum,  const int nbor_pitch,
+                             const int t_per_atom, const int gpu_nbor) {
+  __local int tpa_sq, n_stride;
+  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
+  numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
+
+  int tid, ii, offset;
+  atom_info(tpa_sq,ii,tid,offset);
+
+  acctyp energy=(acctyp)0;
+  acctyp4 f;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp virial[6];
+  for (int i=0; i<6; i++)
+    virial[i]=(acctyp)0;
+
+  __syncthreads();
+
+  if (ii<inum) {
+    int i, numj, nbor_j, nbor_end, k_end;
+
+    int offset_j=offset/t_per_atom;
+    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+              n_stride,nbor_end,nbor_j);
+    int offset_k=tid & (t_per_atom-1);
+
+    numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    int itype=ix.w;
+    itype=map[itype];
+
+    for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
+      int j=dev_packed[nbor_j];
+      j &= NEIGHMASK;
+
+      numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      int jtype=jx.w;
+      jtype=map[jtype];
+
+      // Compute r12
+      numtyp delr1x = ix.x-jx.x;
+      numtyp delr1y = ix.y-jx.y;
+      numtyp delr1z = ix.z-jx.z;
+      numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
+
+      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+      numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex);
+      param_r0sq_ij=param4_ijparam.x;
+      if (rsq1 > param_r0sq_ij) continue;
+
+      param_gamma_ij=param4_ijparam.y;
+      param_r0_ij=param4_ijparam.w;
+      
+      int nbor_k,numk;
+      if (dev_nbor==dev_packed) {
+        if (gpu_nbor) nbor_k=j+nbor_pitch;
+        else nbor_k=dev_acc[j]+nbor_pitch;
+        numk=dev_nbor[nbor_k];
+        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+        nbor_k+=offset_k;
+      } else {
+        nbor_k=dev_acc[j]+nbor_pitch;
+        numk=dev_nbor[nbor_k];
+        nbor_k+=nbor_pitch;
+        nbor_k=dev_nbor[nbor_k];
+        k_end=nbor_k+numk;
+        nbor_k+=offset_k;
+      }
+
+      for ( ; nbor_k<k_end; nbor_k+=n_stride) {
+        int k=dev_packed[nbor_k];
+        k &= NEIGHMASK;
+
+        if (k == i) continue;
+
+        numtyp4 kx; fetch4(kx,k,pos_tex);
+        int ktype=kx.w;
+        ktype=map[ktype];
+        int ikparam=elem2param[jtype*nelements*nelements+ktype*nelements+ktype]; // jk
+        numtyp4 param4_ikparam; fetch4(param4_ikparam,ikparam,param4_tex);
+
+        numtyp delr2x = kx.x - jx.x;
+        numtyp delr2y = kx.y - jx.y;
+        numtyp delr2z = kx.z - jx.z;
+        numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
+        param_r0sq_ik=param4_ikparam.x;
+
+        if (rsq2 < param_r0sq_ik) {
+          param_gamma_ik=param4_ikparam.y;
+          param_r0_ik=param4_ikparam.w;
+
+          int ijkparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype]; // jik
+          numtyp4 param5_ijkparam; fetch4(param5_ijkparam,ijkparam,param5_tex);
+          param_bigc_ijk=param5_ijkparam.x;
+          param_costheta_ijk=param5_ijkparam.y;
+          param_bigb_ijk=param5_ijkparam.z;
+          param_big2b_ijk=param5_ijkparam.w;
+          
+          numtyp fjx, fjy, fjz, fkx, fky, fkz;
+          threebody(delr1x,delr1y,delr1z,eflag,energy);
+
+          f.x += fjx;
+          f.y += fjy;
+          f.z += fjz;
+        }
+      }
+
+    } // for nbor
+    energy*=THIRD;
+    for (int i=0; i<6; i++)
+      virial[i]*=THIRD;
+    #ifdef THREE_CONCURRENT
+    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv);
+    #else
+    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                    eflag,vflag,ans,engv);
+    #endif
+  } // if ii
+}
+
diff -Naur lammps-19May17/lib/gpu/lal_vashishta.h lammps-20Jun17/lib/gpu/lal_vashishta.h
--- lammps-19May17/lib/gpu/lal_vashishta.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/gpu/lal_vashishta.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,97 @@
+/***************************************************************************
+                                vashishta.h
+                             -------------------
+                            Anders Hafreager (UiO9)
+
+  Class for acceleration of the vashishta pair style.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                : Mon June 12, 2017
+    email                : andershaf@gmail.com
+ ***************************************************************************/
+
+#ifndef LAL_VASHISHTA_H
+#define LAL_VASHISHTA_H
+
+#include "lal_base_three.h"
+
+namespace LAMMPS_AL {
+
+template <class numtyp, class acctyp>
+class Vashishta : public BaseThree<numtyp, acctyp> {
+ public:
+  Vashishta();
+  ~Vashishta();
+
+  /// Clear any previous data and set up for a new LAMMPS run
+  /** \param max_nbors initial number of rows in the neighbor matrix
+    * \param cell_size cutoff + skin
+    * \param gpu_split fraction of particles handled by device
+    *
+    * Returns:
+    * -  0 if successfull
+    * - -1 if fix gpu not found
+    * - -3 if there is an out of memory error
+    * - -4 if the GPU library was not compiled for GPU
+    * - -5 Double precision is not supported on card **/
+  int init(const int ntypes, const int nlocal, const int nall, const int max_nbors,
+           const double cell_size, const double gpu_split, FILE *screen,
+           int* host_map, const int nelements, int*** host_elem2param, const int nparams,
+           const double* cutsq, const double* r0, 
+           const double* gamma, const double* eta,
+           const double* lam1inv, const double* lam4inv,
+           const double* zizj, const double* mbigd,
+           const double* dvrc, const double* big6w, 
+           const double* heta, const double* bigh,
+           const double* bigw, const double* c0,
+           const double* costheta, const double* bigb,
+           const double* big2b, const double* bigc);
+
+  /// Clear all host and device data
+  /** \note This is called at the beginning of the init() routine **/
+  void clear();
+
+  /// Returns memory usage on device per atom
+  int bytes_per_atom(const int max_nbors) const;
+
+  /// Total host memory used by library for pair style
+  double host_memory_usage() const;
+
+  // --------------------------- TYPE DATA --------------------------
+
+  /// If atom type constants fit in shared memory, use fast kernels
+  bool shared_types;
+
+  /// Number of atom types
+  int _lj_types;
+
+  /// param1.x = eta, param1.y = lam1inv, param1.z = lam4inv, param1.w = zizj
+  UCL_D_Vec<numtyp4> param1;
+  /// param2.x = mbigd, param2.y = dvrc, param2.z = big6w, param2.w = heta
+  UCL_D_Vec<numtyp4> param2;
+  /// param3.x = bigh, param3.y = bigw, param3.z = dvrc, param3.w = c0
+  UCL_D_Vec<numtyp4> param3;
+  /// param4.x = r0sq, param4.y = gamma, param4.z = cutsq, param4.w = r0
+  UCL_D_Vec<numtyp4> param4;
+  /// param5.x = bigc, param5.y = costheta, param5.z = bigb, param5.w = big2b
+  UCL_D_Vec<numtyp4> param5;
+
+  UCL_D_Vec<int> elem2param;
+  UCL_D_Vec<int> map;
+  int _nparams,_nelements;
+
+  UCL_Texture param1_tex, param2_tex, param3_tex, param4_tex, param5_tex;
+
+ private:
+  bool _allocated;
+  void loop(const bool _eflag, const bool _vflag, const int evatom);
+
+};
+
+}
+
+#endif
+
diff -Naur lammps-19May17/lib/gpu/lal_vashishta_ext.cpp lammps-20Jun17/lib/gpu/lal_vashishta_ext.cpp
--- lammps-19May17/lib/gpu/lal_vashishta_ext.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/gpu/lal_vashishta_ext.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,134 @@
+/***************************************************************************
+                              vashishta_ext.cpp
+                             -------------------
+                            Anders Hafreager (UiO)
+
+  Class for acceleration of the vashishta pair style.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                : Mon June 12, 2017
+    email                : andershaf@gmail.com
+ ***************************************************************************/
+
+#include <iostream>
+#include <cassert>
+#include <math.h>
+
+#include "lal_vashishta.h"
+using namespace LAMMPS_AL;
+
+static Vashishta<PRECISION,ACC_PRECISION> VashishtaMF;
+
+// ---------------------------------------------------------------------------
+// Allocate memory on host and device and copy constants to device
+// ---------------------------------------------------------------------------
+int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors,
+                const double cell_size, int &gpu_mode, FILE *screen,
+                int* host_map, const int nelements, int*** host_elem2param, const int nparams,
+                const double* cutsq, const double* r0,
+                const double* gamma, const double* eta,
+                const double* lam1inv, const double* lam4inv,
+                const double* zizj, const double* mbigd,
+                const double* dvrc, const double* big6w, 
+                const double* heta, const double* bigh,
+                const double* bigw, const double* c0,
+                const double* costheta, const double* bigb,
+                const double* big2b, const double* bigc) {
+  VashishtaMF.clear();
+  gpu_mode=VashishtaMF.device->gpu_mode();
+  double gpu_split=VashishtaMF.device->particle_split();
+  int first_gpu=VashishtaMF.device->first_device();
+  int last_gpu=VashishtaMF.device->last_device();
+  int world_me=VashishtaMF.device->world_me();
+  int gpu_rank=VashishtaMF.device->gpu_rank();
+  int procs_per_gpu=VashishtaMF.device->procs_per_gpu();
+
+  // disable host/device split for now
+  if (gpu_split != 1.0)
+    return -8;
+
+  VashishtaMF.device->init_message(screen,"vashishta/gpu",first_gpu,last_gpu);
+
+  bool message=false;
+  if (VashishtaMF.device->replica_me()==0 && screen)
+    message=true;
+
+  if (message) {
+    fprintf(screen,"Initializing Device and compiling on process 0...");
+    fflush(screen);
+  }
+
+  int init_ok=0;
+  if (world_me==0)
+    init_ok=VashishtaMF.init(ntypes, inum, nall, 500, cell_size, gpu_split, screen,
+                      host_map, nelements, host_elem2param, nparams,
+                      cutsq, r0, gamma, eta, lam1inv, 
+                      lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw, 
+                      c0, costheta, bigb, big2b, bigc);
+
+  VashishtaMF.device->world_barrier();
+  if (message)
+    fprintf(screen,"Done.\n");
+
+  for (int i=0; i<procs_per_gpu; i++) {
+    if (message) {
+      if (last_gpu-first_gpu==0)
+        fprintf(screen,"Initializing Device %d on core %d...",first_gpu,i);
+      else
+        fprintf(screen,"Initializing Devices %d-%d on core %d...",first_gpu,
+                last_gpu,i);
+      fflush(screen);
+    }
+    if (gpu_rank==i && world_me!=0)
+      init_ok=VashishtaMF.init(ntypes, inum, nall, 500, cell_size, gpu_split, screen,
+                        host_map, nelements, host_elem2param, nparams,
+                        cutsq, r0, gamma, eta, lam1inv, 
+                        lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw, 
+                        c0, costheta, bigb, big2b, bigc);
+
+    VashishtaMF.device->gpu_barrier();
+    if (message)
+      fprintf(screen,"Done.\n");
+  }
+  if (message)
+    fprintf(screen,"\n");
+
+  if (init_ok==0)
+    VashishtaMF.estimate_gpu_overhead();
+
+  return init_ok;
+}
+
+void vashishta_gpu_clear() {
+  VashishtaMF.clear();
+}
+
+int ** vashishta_gpu_compute_n(const int ago, const int inum_full,
+                        const int nall, double **host_x, int *host_type,
+                        double *sublo, double *subhi, tagint *tag, int **nspecial,
+                        tagint **special, const bool eflag, const bool vflag,
+                        const bool eatom, const bool vatom, int &host_start,
+                        int **ilist, int **jnum, const double cpu_time,
+                        bool &success) {
+  return VashishtaMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
+                       subhi, tag, nspecial, special, eflag, vflag, eatom,
+                       vatom, host_start, ilist, jnum, cpu_time, success);
+}
+
+void vashishta_gpu_compute(const int ago, const int nlocal, const int nall,
+                    const int nlist, double **host_x, int *host_type,
+                    int *ilist, int *numj, int **firstneigh, const bool eflag,
+                    const bool vflag, const bool eatom, const bool vatom,
+                    int &host_start, const double cpu_time, bool &success) {
+  VashishtaMF.compute(ago,nlocal,nall,nlist,host_x,host_type,ilist,numj,
+               firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
+}
+
+double vashishta_gpu_bytes() {
+  return VashishtaMF.host_memory_usage();
+}
+
+
diff -Naur lammps-19May17/lib/kokkos/CHANGELOG.md lammps-20Jun17/lib/kokkos/CHANGELOG.md
--- lammps-19May17/lib/kokkos/CHANGELOG.md	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/CHANGELOG.md	2017-06-15 09:50:15.051966000 -0600
@@ -1,5 +1,53 @@
 # Change Log
 
+
+## [2.03.05](https://github.com/kokkos/kokkos/tree/2.03.05) (2017-05-27)
+[Full Changelog](https://github.com/kokkos/kokkos/compare/2.03.00...2.03.05)
+
+**Implemented enhancements:**
+
+- Harmonize Custom Reductions over nesting levels [\#802](https://github.com/kokkos/kokkos/issues/802)
+- Prevent users directly including KokkosCore\_config.h [\#815](https://github.com/kokkos/kokkos/issues/815)
+- DualView aborts on concurrent host/device modify \(in debug mode\) [\#814](https://github.com/kokkos/kokkos/issues/814)
+- Abort when running on a NVIDIA CC5.0 or higher architecture with code compiled for CC \< 5.0 [\#813](https://github.com/kokkos/kokkos/issues/813)
+- Add "name" function to ExecSpaces [\#806](https://github.com/kokkos/kokkos/issues/806)
+- Allow null Future in task spawn dependences [\#795](https://github.com/kokkos/kokkos/issues/795)
+- Add Unit Tests for Kokkos::complex [\#785](https://github.com/kokkos/kokkos/issues/785)
+- Add pow function for Kokkos::complex [\#784](https://github.com/kokkos/kokkos/issues/784)
+- Square root of a complex [\#729](https://github.com/kokkos/kokkos/issues/729)
+- Command line processing of --threads argument prevents users from having any commandline arguments starting with --threads [\#760](https://github.com/kokkos/kokkos/issues/760)
+- Protected deprecated API with appropriate macro [\#756](https://github.com/kokkos/kokkos/issues/756)
+- Allow task scheduler memory pool to be used by tasks [\#747](https://github.com/kokkos/kokkos/issues/747)
+- View bounds checking on host-side performance: constructing a std::string [\#723](https://github.com/kokkos/kokkos/issues/723)
+- Add check for AppleClang as compiler distinct from check for Clang. [\#705](https://github.com/kokkos/kokkos/issues/705)
+- Uninclude source files for specific configurations to prevent link warning. [\#701](https://github.com/kokkos/kokkos/issues/701)
+- Add --small option to snapshot script [\#697](https://github.com/kokkos/kokkos/issues/697)
+- CMake Standalone Support [\#674](https://github.com/kokkos/kokkos/issues/674)
+- CMake build unit test and install [\#808](https://github.com/kokkos/kokkos/issues/808)
+- CMake: Fix having kokkos as a subdirectory in a pure cmake project [\#629](https://github.com/kokkos/kokkos/issues/629)
+- Tribits macro assumes build directory is in top level source directory [\#654](https://github.com/kokkos/kokkos/issues/654)
+- Use bin/nvcc\_wrapper, not config/nvcc\_wrapper [\#562](https://github.com/kokkos/kokkos/issues/562)
+- Allow MemoryPool::allocate\(\) to be called from multiple threads per warp. [\#487](https://github.com/kokkos/kokkos/issues/487)
+- Allow MemoryPool::allocate\\(\\) to be called from multiple threads per warp. [\#487](https://github.com/kokkos/kokkos/issues/487)
+- Move OpenMP 4.5 OpenMPTarget backend into Develop [\#456](https://github.com/kokkos/kokkos/issues/456)
+- Testing on ARM testbed [\#288](https://github.com/kokkos/kokkos/issues/288)
+
+**Fixed bugs:**
+
+- Fix label in OpenMP parallel\_reduce verify\_initialized [\#834](https://github.com/kokkos/kokkos/issues/834)
+- TeamScratch Level 1 on Cuda hangs [\#820](https://github.com/kokkos/kokkos/issues/820)
+- \[bug\] memory pool. [\#786](https://github.com/kokkos/kokkos/issues/786)
+- Some Reduction Tests fail on Intel 18 with aggressive vectorization on [\#774](https://github.com/kokkos/kokkos/issues/774)
+- Error copying dynamic view on copy of memory pool [\#773](https://github.com/kokkos/kokkos/issues/773)
+- CUDA stack overflow with TaskDAG test [\#758](https://github.com/kokkos/kokkos/issues/758)
+- ThreadVectorRange Customized Reduction Bug [\#739](https://github.com/kokkos/kokkos/issues/739)
+- set\_scratch\_size overflows  [\#726](https://github.com/kokkos/kokkos/issues/726)
+- Get wrong results for compiler checks in Makefile on OS X. [\#706](https://github.com/kokkos/kokkos/issues/706)
+- Fix check if multiple host architectures enabled. [\#702](https://github.com/kokkos/kokkos/issues/702)
+- Threads Backend Does not Pass on Cray Compilers [\#609](https://github.com/kokkos/kokkos/issues/609)
+- Rare bug in memory pool where allocation can finish on superblock in empty state [\#452](https://github.com/kokkos/kokkos/issues/452)
+- LDFLAGS in core/unit\_test/Makefile: potential "undefined reference" to pthread lib [\#148](https://github.com/kokkos/kokkos/issues/148)
+
 ## [2.03.00](https://github.com/kokkos/kokkos/tree/2.03.00) (2017-04-25)
 [Full Changelog](https://github.com/kokkos/kokkos/compare/2.02.15...2.03.00)
 
diff -Naur lammps-19May17/lib/kokkos/CMakeLists.txt lammps-20Jun17/lib/kokkos/CMakeLists.txt
--- lammps-19May17/lib/kokkos/CMakeLists.txt	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/CMakeLists.txt	2017-06-15 09:50:15.051966000 -0600
@@ -5,11 +5,12 @@
 ENDIF()
 
 IF(NOT KOKKOS_HAS_TRILINOS)
-  CMAKE_MINIMUM_REQUIRED(VERSION 2.8.11 FATAL_ERROR)
-  INCLUDE(cmake/tribits.cmake)
-  SET(CMAKE_CXX_STANDARD 11)
-ENDIF()
+  cmake_minimum_required(VERSION 3.1 FATAL_ERROR)
+  project(Kokkos CXX)
 
+  INCLUDE(cmake/kokkos.cmake)
+ELSE()
+#------------------------------------------------------------------------------
 #
 # A) Forward delcare the package so that certain options are also defined for
 # subpackages
@@ -17,14 +18,13 @@
 
 TRIBITS_PACKAGE_DECL(Kokkos) # ENABLE_SHADOWING_WARNINGS)
 
+
 #------------------------------------------------------------------------------
 #
 # B) Define the common options for Kokkos first so they can be used by
 # subpackages as well.
 #
 
-
-
 # mfh 01 Aug 2016: See Issue #61:
 #
 # https://github.com/kokkos/kokkos/issues/61
@@ -83,10 +83,10 @@
   )
 
 ASSERT_DEFINED(TPL_ENABLE_Pthread)
-IF (Kokkos_ENABLE_Pthread AND NOT TPL_ENABLE_Pthread)
+IF(Kokkos_ENABLE_Pthread AND NOT TPL_ENABLE_Pthread)
   MESSAGE(FATAL_ERROR "You set Kokkos_ENABLE_Pthread=ON, but Trilinos' support for Pthread(s) is not enabled (TPL_ENABLE_Pthread=OFF).  This is not allowed.  Please enable Pthreads in Trilinos before attempting to enable Kokkos' support for Pthreads.")
-ENDIF ()
-IF (NOT TPL_ENABLE_Pthread)
+ENDIF()
+IF(NOT TPL_ENABLE_Pthread)
   ADD_DEFINITIONS(-DGTEST_HAS_PTHREAD=0)
 ENDIF()
 
@@ -98,12 +98,13 @@
   )
 
 TRIBITS_ADD_OPTION_AND_DEFINE(
-  Kokkos_ENABLE_Qthreads
+  Kokkos_ENABLE_QTHREAD
   KOKKOS_HAVE_QTHREADS
   "Enable Qthreads support in Kokkos."
-  "${TPL_ENABLE_QTHREADS}"
+  "${TPL_ENABLE_QTHREAD}"
   )
 
+# TODO: No longer an option in Kokkos.  Needs to be removed.
 TRIBITS_ADD_OPTION_AND_DEFINE(
   Kokkos_ENABLE_CXX11
   KOKKOS_HAVE_CXX11
@@ -118,6 +119,7 @@
   "${TPL_ENABLE_HWLOC}"
   )
 
+# TODO: This is currently not used in Kokkos.  Should it be removed?
 TRIBITS_ADD_OPTION_AND_DEFINE(
   Kokkos_ENABLE_MPI
   KOKKOS_HAVE_MPI
@@ -155,12 +157,26 @@
   )
 
 TRIBITS_ADD_OPTION_AND_DEFINE(
+  Kokkos_ENABLE_Debug_DualView_Modify_Check
+  KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK
+  "Enable abort when Kokkos::DualView modified on host and device without sync."
+  "${Kokkos_ENABLE_DEBUG}"
+  )
+
+TRIBITS_ADD_OPTION_AND_DEFINE(
   Kokkos_ENABLE_Profiling
-  KOKKOS_ENABLE_PROFILING_INTERNAL
+  KOKKOS_ENABLE_PROFILING
   "Enable KokkosP profiling support for kernel data collections."
   "${TPL_ENABLE_DLlib}"
   )
 
+TRIBITS_ADD_OPTION_AND_DEFINE(
+  Kokkos_ENABLE_Profiling_Load_Print
+  KOKKOS_ENABLE_PROFILING_LOAD_PRINT
+  "Print to standard output which profiling library was loaded."
+  OFF
+  )
+
 # placeholder for future device...
 TRIBITS_ADD_OPTION_AND_DEFINE(
   Kokkos_ENABLE_Winthread
@@ -169,6 +185,7 @@
   "${TPL_ENABLE_Winthread}"
   )
 
+# TODO: No longer an option in Kokkos.  Needs to be removed.
 # use new/old View
 TRIBITS_ADD_OPTION_AND_DEFINE(
   Kokkos_USING_DEPRECATED_VIEW
@@ -177,12 +194,12 @@
   OFF
   )
 
+
 #------------------------------------------------------------------------------
 #
 # C) Install Kokkos' executable scripts
 #
 
-
 # nvcc_wrapper is Kokkos' wrapper for NVIDIA's NVCC CUDA compiler.
 # Kokkos needs nvcc_wrapper in order to build.  Other libraries and
 # executables also need nvcc_wrapper.  Thus, we need to install it.
@@ -199,6 +216,8 @@
 
 TRIBITS_PROCESS_SUBPACKAGES()
 
+
+#------------------------------------------------------------------------------
 #
 # E) If Kokkos itself is enabled, process the Kokkos package
 #
@@ -213,3 +232,4 @@
   )
 
 TRIBITS_PACKAGE_POSTPROCESS()
+ENDIF()
diff -Naur lammps-19May17/lib/kokkos/Makefile.kokkos lammps-20Jun17/lib/kokkos/Makefile.kokkos
--- lammps-19May17/lib/kokkos/Makefile.kokkos	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/Makefile.kokkos	2017-06-15 09:50:15.051966000 -0600
@@ -35,23 +35,26 @@
 # Check for advanced settings.
 KOKKOS_INTERNAL_OPT_RANGE_AGGRESSIVE_VECTORIZATION := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "aggressive_vectorization" | wc -l))
 KOKKOS_INTERNAL_DISABLE_PROFILING := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "disable_profiling" | wc -l))
+KOKKOS_INTERNAL_DISABLE_DUALVIEW_MODIFY_CHECK := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "disable_dualview_modify_check" | wc -l))
+KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "enable_profile_load_print" | wc -l))
 KOKKOS_INTERNAL_CUDA_USE_LDG := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "use_ldg" | wc -l))
 KOKKOS_INTERNAL_CUDA_USE_UVM := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "force_uvm" | wc -l))
 KOKKOS_INTERNAL_CUDA_USE_RELOC := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "rdc" | wc -l))
 KOKKOS_INTERNAL_CUDA_USE_LAMBDA := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "enable_lambda" | wc -l))
 
 # Check for Kokkos Host Execution Spaces one of which must be on.
-KOKKOS_INTERNAL_USE_OPENMP := $(strip $(shell echo $(KOKKOS_DEVICES) | grep OpenMP | wc -l))
+KOKKOS_INTERNAL_USE_OPENMPTARGET := $(strip $(shell echo $(KOKKOS_DEVICES) | grep OpenMPTarget | wc -l))
+KOKKOS_INTERNAL_USE_OPENMP := $(strip $(shell echo $(subst OpenMPTarget,,$(KOKKOS_DEVICES)) | grep OpenMP | wc -l))
 KOKKOS_INTERNAL_USE_PTHREADS := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Pthread | wc -l))
 KOKKOS_INTERNAL_USE_QTHREADS := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Qthreads | wc -l))
 KOKKOS_INTERNAL_USE_SERIAL := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Serial | wc -l))
 
 ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 0)
-ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 0)
-ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 0)
-  KOKKOS_INTERNAL_USE_SERIAL := 1
-endif
-endif
+  ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 0)
+    ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 0)
+      KOKKOS_INTERNAL_USE_SERIAL := 1
+    endif
+  endif
 endif
 
 # Check for other Execution Spaces.
@@ -64,24 +67,25 @@
 endif
 
 # Check OS.
-KOKKOS_OS                      := $(shell uname -s)
-KOKKOS_INTERNAL_OS_CYGWIN      := $(shell uname -s | grep CYGWIN | wc -l)
-KOKKOS_INTERNAL_OS_LINUX       := $(shell uname -s | grep Linux  | wc -l)
-KOKKOS_INTERNAL_OS_DARWIN      := $(shell uname -s | grep Darwin | wc -l)
+KOKKOS_OS                      := $(strip $(shell uname -s))
+KOKKOS_INTERNAL_OS_CYGWIN      := $(strip $(shell uname -s | grep CYGWIN | wc -l))
+KOKKOS_INTERNAL_OS_LINUX       := $(strip $(shell uname -s | grep Linux  | wc -l))
+KOKKOS_INTERNAL_OS_DARWIN      := $(strip $(shell uname -s | grep Darwin | wc -l))
 
 # Check compiler.
-KOKKOS_INTERNAL_COMPILER_INTEL := $(shell $(CXX) --version       2>&1 | grep "Intel Corporation" | wc -l)
-KOKKOS_INTERNAL_COMPILER_PGI   := $(shell $(CXX) --version       2>&1 | grep PGI                 | wc -l)
-KOKKOS_INTERNAL_COMPILER_XL    := $(shell $(CXX) -qversion       2>&1 | grep XL                  | wc -l)
-KOKKOS_INTERNAL_COMPILER_CRAY  := $(shell $(CXX) -craype-verbose 2>&1 | grep "CC-"               | wc -l)
-KOKKOS_INTERNAL_COMPILER_NVCC  := $(shell $(CXX) --version       2>&1 | grep "nvcc"              | wc -l)
+KOKKOS_INTERNAL_COMPILER_INTEL       := $(strip $(shell $(CXX) --version       2>&1 | grep "Intel Corporation" | wc -l))
+KOKKOS_INTERNAL_COMPILER_PGI         := $(strip $(shell $(CXX) --version       2>&1 | grep PGI                 | wc -l))
+KOKKOS_INTERNAL_COMPILER_XL          := $(strip $(shell $(CXX) -qversion       2>&1 | grep XL                  | wc -l))
+KOKKOS_INTERNAL_COMPILER_CRAY        := $(strip $(shell $(CXX) -craype-verbose 2>&1 | grep "CC-"               | wc -l))
+KOKKOS_INTERNAL_COMPILER_NVCC        := $(strip $(shell $(CXX) --version       2>&1 | grep nvcc                | wc -l))
+KOKKOS_INTERNAL_COMPILER_CLANG       := $(strip $(shell $(CXX) --version       2>&1 | grep clang               | wc -l))
+KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(strip $(shell $(CXX) --version       2>&1 | grep "apple-darwin"      | wc -l))
 ifneq ($(OMPI_CXX),)
-  KOKKOS_INTERNAL_COMPILER_NVCC  := $(shell $(OMPI_CXX) --version   2>&1 | grep "nvcc" | wc -l)
+  KOKKOS_INTERNAL_COMPILER_NVCC  := $(strip $(shell $(OMPI_CXX) --version   2>&1 | grep "nvcc" | wc -l))
 endif
 ifneq ($(MPICH_CXX),)
-  KOKKOS_INTERNAL_COMPILER_NVCC  := $(shell $(MPICH_CXX) --version  2>&1 | grep "nvcc" | wc -l)
+  KOKKOS_INTERNAL_COMPILER_NVCC  := $(strip $(shell $(MPICH_CXX) --version  2>&1 | grep "nvcc" | wc -l))
 endif
-KOKKOS_INTERNAL_COMPILER_CLANG := $(shell $(CXX) --version       2>&1 | grep "clang"             | wc -l)
 
 ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 2)
   KOKKOS_INTERNAL_COMPILER_CLANG = 1
@@ -90,6 +94,11 @@
   KOKKOS_INTERNAL_COMPILER_XL = 1
 endif
 
+# Apple Clang passes both clang and apple clang tests, so turn off clang.
+ifeq ($(KOKKOS_INTERNAL_COMPILER_APPLE_CLANG), 1)
+  KOKKOS_INTERNAL_COMPILER_CLANG = 0
+endif
+
 ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
   KOKKOS_INTERNAL_COMPILER_CLANG_VERSION := $(shell clang --version | grep version | cut -d ' ' -f3 | tr -d '.')
 
@@ -97,29 +106,43 @@
     ifeq ($(shell test $(KOKKOS_INTERNAL_COMPILER_CLANG_VERSION) -lt 400; echo $$?),0)
       $(error Compiling Cuda code directly with Clang requires version 4.0.0 or higher)
     endif
+
     KOKKOS_INTERNAL_CUDA_USE_LAMBDA := 1
   endif
 endif
 
+# Set OpenMP flags.
 ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1)
   KOKKOS_INTERNAL_OPENMP_FLAG := -mp
 else
   ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
     KOKKOS_INTERNAL_OPENMP_FLAG := -fopenmp=libomp
   else
-    ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1)
-      KOKKOS_INTERNAL_OPENMP_FLAG := -qsmp=omp
+    ifeq ($(KOKKOS_INTERNAL_COMPILER_APPLE_CLANG), 1)
+      KOKKOS_INTERNAL_OPENMP_FLAG := -fopenmp=libomp
     else
-      ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1)
-        # OpenMP is turned on by default in Cray compiler environment.
-        KOKKOS_INTERNAL_OPENMP_FLAG :=
+      ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1)
+        KOKKOS_INTERNAL_OPENMP_FLAG := -qsmp=omp
       else
-        KOKKOS_INTERNAL_OPENMP_FLAG := -fopenmp
+        ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1)
+          # OpenMP is turned on by default in Cray compiler environment.
+          KOKKOS_INTERNAL_OPENMP_FLAG :=
+        else
+          KOKKOS_INTERNAL_OPENMP_FLAG := -fopenmp
+        endif
       endif
     endif
   endif
 endif
+ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1)
+  KOKKOS_INTERNAL_OPENMPTARGET_FLAG := -DKOKKOS_IBM_XL_OMP45_WORKAROUND -qsmp=omp -qoffload -qnoeh
+else
+  ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
+    KOKKOS_INTERNAL_OPENMPTARGET_FLAG := -DKOKKOS_BUG_WORKAROUND_IBM_CLANG_OMP45_VIEW_INIT -fopenmp-implicit-declare-target -fopenmp-targets=nvptx64-nvidia-cuda -fopenmp -fopenmp=libomp
+  endif
+endif
 
+# Set C++11 flags.
 ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1)
   KOKKOS_INTERNAL_CXX11_FLAG := --c++11
 else
@@ -146,7 +169,7 @@
 KOKKOS_INTERNAL_USE_ARCH_KNL := $(strip $(shell echo $(KOKKOS_ARCH) | grep KNL | wc -l))
 
 # NVIDIA based.
-NVCC_WRAPPER := $(KOKKOS_PATH)/config/nvcc_wrapper
+NVCC_WRAPPER := $(KOKKOS_PATH)/bin/nvcc_wrapper
 KOKKOS_INTERNAL_USE_ARCH_KEPLER30 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler30 | wc -l))
 KOKKOS_INTERNAL_USE_ARCH_KEPLER32 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler32 | wc -l))
 KOKKOS_INTERNAL_USE_ARCH_KEPLER35 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler35 | wc -l))
@@ -180,10 +203,20 @@
                                                         + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53) | bc))
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 1)
+  ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
+    ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
+      KOKKOS_INTERNAL_NVCC_PATH := $(shell which nvcc)
+      CUDA_PATH ?= $(KOKKOS_INTERNAL_NVCC_PATH:/bin/nvcc=)
+      KOKKOS_INTERNAL_OPENMPTARGET_FLAG := $(KOKKOS_INTERNAL_OPENMPTARGET_FLAG) --cuda-path=$(CUDA_PATH)
+    endif
+  endif
+endif
 # ARM based.
 KOKKOS_INTERNAL_USE_ARCH_ARMV80 := $(strip $(shell echo $(KOKKOS_ARCH) | grep ARMv80 | wc -l))
 KOKKOS_INTERNAL_USE_ARCH_ARMV81 := $(strip $(shell echo $(KOKKOS_ARCH) | grep ARMv81 | wc -l))
 KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX := $(strip $(shell echo $(KOKKOS_ARCH) | grep ARMv8-ThunderX | wc -l))
+KOKKOS_INTERNAL_USE_ARCH_ARM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_ARMV80)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV81)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX) | bc))
 
 # IBM based.
 KOKKOS_INTERNAL_USE_ARCH_BGQ := $(strip $(shell echo $(KOKKOS_ARCH) | grep BGQ | wc -l))
@@ -206,8 +239,11 @@
 KOKKOS_INTERNAL_USE_ISA_KNC       := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_KNC) | bc ))
 KOKKOS_INTERNAL_USE_ISA_POWERPCLE := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_POWER8)+$(KOKKOS_INTERNAL_USE_ARCH_POWER9) | bc ))
 
+# Decide whether we can support transactional memory
+KOKKOS_INTERNAL_USE_TM            := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_BDW)+$(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc ))
+
 # Incompatible flags?
-KOKKOS_INTERNAL_USE_ARCH_MULTIHOST := $(strip $(shell echo "$(KOKKOS_INTERNAL_USE_ARCH_AVX)+$(KOKKOS_INTERNAL_USE_ARCH_AVX2)+$(KOKKOS_INTERNAL_USE_ARCH_KNC)+$(KOKKOS_INTERNAL_USE_ARCH_IBM)+$(KOKKOS_INTERNAL_USE_ARCH_AMDAVX)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV80)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV81)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX)>1" | bc ))
+KOKKOS_INTERNAL_USE_ARCH_MULTIHOST := $(strip $(shell echo "$(KOKKOS_INTERNAL_USE_ARCH_AVX)+$(KOKKOS_INTERNAL_USE_ARCH_AVX2)+$(KOKKOS_INTERNAL_USE_ARCH_AVX512MIC)+$(KOKKOS_INTERNAL_USE_ARCH_AVX512XEON)+$(KOKKOS_INTERNAL_USE_ARCH_KNC)+$(KOKKOS_INTERNAL_USE_ARCH_IBM)+$(KOKKOS_INTERNAL_USE_ARCH_ARM)>1" | bc ))
 KOKKOS_INTERNAL_USE_ARCH_MULTIGPU := $(strip $(shell echo "$(KOKKOS_INTERNAL_USE_ARCH_NVIDIA)>1" | bc))
 
 ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MULTIHOST), 1)
@@ -240,12 +276,22 @@
 tmp := $(shell date >> KokkosCore_config.tmp)
 tmp := $(shell echo "----------------------------------------------*/" >> KokkosCore_config.tmp)
 
+tmp := $(shell echo '\#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)' >> KokkosCore_config.tmp)
+tmp := $(shell echo '\#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."' >> KokkosCore_config.tmp)
+tmp := $(shell echo '\#else' >> KokkosCore_config.tmp)
+tmp := $(shell echo '\#define KOKKOS_CORE_CONFIG_H' >> KokkosCore_config.tmp)
+tmp := $(shell echo '\#endif' >> KokkosCore_config.tmp)
+
 tmp := $(shell echo "/* Execution Spaces */" >> KokkosCore_config.tmp)
 
 ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
   tmp := $(shell echo "\#define KOKKOS_HAVE_CUDA 1" >> KokkosCore_config.tmp )
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
+        tmp := $(shell echo '\#define KOKKOS_ENABLE_OPENMPTARGET 1' >> KokkosCore_config.tmp)
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
   tmp := $(shell echo '\#define KOKKOS_HAVE_OPENMP 1' >> KokkosCore_config.tmp)
 endif
@@ -262,6 +308,12 @@
   tmp := $(shell echo "\#define KOKKOS_HAVE_SERIAL 1" >> KokkosCore_config.tmp )
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_TM), 1)
+  tmp := $(shell echo "\#ifndef __CUDA_ARCH__" >> KokkosCore_config.tmp )
+  tmp := $(shell echo "\#define KOKKOS_ENABLE_TM" >> KokkosCore_config.tmp )
+  tmp := $(shell echo "\#endif" >> KokkosCore_config.tmp )
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_ISA_X86_64), 1)
   tmp := $(shell echo "\#ifndef __CUDA_ARCH__" >> KokkosCore_config.tmp )
   tmp := $(shell echo "\#define KOKKOS_USE_ISA_X86_64" >> KokkosCore_config.tmp )
@@ -293,13 +345,21 @@
 endif
 
 ifeq ($(KOKKOS_INTERNAL_ENABLE_DEBUG), 1)
-ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1)
-  KOKKOS_CXXFLAGS += -lineinfo
-endif
+  ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1)
+    KOKKOS_CXXFLAGS += -lineinfo
+  endif
+
   KOKKOS_CXXFLAGS += -g
   KOKKOS_LDFLAGS += -g -ldl
   tmp := $(shell echo "\#define KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK 1" >> KokkosCore_config.tmp )
   tmp := $(shell echo "\#define KOKKOS_HAVE_DEBUG 1" >> KokkosCore_config.tmp )
+  ifeq ($(KOKKOS_INTERNAL_DISABLE_DUALVIEW_MODIFY_CHECK), 0)
+    tmp := $(shell echo "\#define KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK 1" >> KokkosCore_config.tmp )
+  endif
+endif
+
+ifeq ($(KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT), 1)
+  tmp := $(shell echo "\#define KOKKOS_ENABLE_PROFILING_LOAD_PRINT 1" >> KokkosCore_config.tmp )
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_HWLOC), 1)
@@ -311,8 +371,6 @@
 
 ifeq ($(KOKKOS_INTERNAL_USE_LIBRT), 1)
   tmp := $(shell echo "\#define KOKKOS_USE_LIBRT 1" >> KokkosCore_config.tmp )
-  tmp := $(shell echo "\#define PREC_TIMER 1" >> KokkosCore_config.tmp )
-  tmp := $(shell echo "\#define KOKKOSP_ENABLE_RTLIB 1" >> KokkosCore_config.tmp )
   KOKKOS_LIBS += -lrt
 endif
 
@@ -323,8 +381,8 @@
   tmp := $(shell echo "\#define KOKKOS_HAVE_HBWSPACE 1" >> KokkosCore_config.tmp )
 endif
 
-ifeq ($(KOKKOS_INTERNAL_DISABLE_PROFILING), 1)
-  tmp := $(shell echo "\#define KOKKOS_ENABLE_PROFILING 0" >> KokkosCore_config.tmp )
+ifeq ($(KOKKOS_INTERNAL_DISABLE_PROFILING), 0)
+  tmp := $(shell echo "\#define KOKKOS_ENABLE_PROFILING" >> KokkosCore_config.tmp )
 endif
 
 tmp := $(shell echo "/* Optimization Settings */" >> KokkosCore_config.tmp)
@@ -336,39 +394,44 @@
 tmp := $(shell echo "/* Cuda Settings */" >> KokkosCore_config.tmp)
 
 ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
+  ifeq ($(KOKKOS_INTERNAL_CUDA_USE_LDG), 1)
+    tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LDG_INTRINSIC 1" >> KokkosCore_config.tmp )
+  else
+    ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
+      tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LDG_INTRINSIC 1" >> KokkosCore_config.tmp )
+    endif
+  endif
 
-ifeq ($(KOKKOS_INTERNAL_CUDA_USE_LDG), 1)
-  tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LDG_INTRINSIC 1" >> KokkosCore_config.tmp )
-endif
+  ifeq ($(KOKKOS_INTERNAL_CUDA_USE_UVM), 1)
+    tmp := $(shell echo "\#define KOKKOS_CUDA_USE_UVM 1" >> KokkosCore_config.tmp )
+  endif
 
-ifeq ($(KOKKOS_INTERNAL_CUDA_USE_UVM), 1)
-  tmp := $(shell echo "\#define KOKKOS_CUDA_USE_UVM 1" >> KokkosCore_config.tmp )
-  tmp := $(shell echo "\#define KOKKOS_USE_CUDA_UVM 1" >> KokkosCore_config.tmp )
-endif
+  ifeq ($(KOKKOS_INTERNAL_CUDA_USE_RELOC), 1)
+    tmp := $(shell echo "\#define KOKKOS_CUDA_USE_RELOCATABLE_DEVICE_CODE 1" >> KokkosCore_config.tmp )
+    KOKKOS_CXXFLAGS += --relocatable-device-code=true
+    KOKKOS_LDFLAGS += --relocatable-device-code=true
+  endif
 
-ifeq ($(KOKKOS_INTERNAL_CUDA_USE_RELOC), 1)
-  tmp := $(shell echo "\#define KOKKOS_CUDA_USE_RELOCATABLE_DEVICE_CODE 1" >> KokkosCore_config.tmp )
-  KOKKOS_CXXFLAGS += --relocatable-device-code=true
-  KOKKOS_LDFLAGS += --relocatable-device-code=true
-endif
+  ifeq ($(KOKKOS_INTERNAL_CUDA_USE_LAMBDA), 1)
+    ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1)
+      ifeq ($(shell test $(KOKKOS_INTERNAL_COMPILER_NVCC_VERSION) -gt 70; echo $$?),0)
+        tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LAMBDA 1" >> KokkosCore_config.tmp )
+        KOKKOS_CXXFLAGS += -expt-extended-lambda
+      else
+        $(warning Warning: Cuda Lambda support was requested but NVCC version is too low. This requires NVCC for Cuda version 7.5 or higher. Disabling Lambda support now.)
+      endif
+    endif
 
-ifeq ($(KOKKOS_INTERNAL_CUDA_USE_LAMBDA), 1)
-  ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1)
-    ifeq ($(shell test $(KOKKOS_INTERNAL_COMPILER_NVCC_VERSION) -gt 70; echo $$?),0)
+    ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
       tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LAMBDA 1" >> KokkosCore_config.tmp )
-      KOKKOS_CXXFLAGS += -expt-extended-lambda
-    else
-      $(warning Warning: Cuda Lambda support was requested but NVCC version is too low. This requires NVCC for Cuda version 7.5 or higher. Disabling Lambda support now.)
     endif
   endif
 
   ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
-    tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LAMBDA 1" >> KokkosCore_config.tmp )
+    tmp := $(shell echo "\#define KOKKOS_CUDA_CLANG_WORKAROUND" >> KokkosCore_config.tmp )
   endif
 endif
 
-endif
-
 # Add Architecture flags.
 
 ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV80), 1)
@@ -469,7 +532,7 @@
   endif
 endif
 
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX2), 1)
+ifeq ($(KOKKOS_INTERNAL_USE_ARCH_HSW), 1)
   tmp := $(shell echo "\#define KOKKOS_ARCH_AVX2 1" >> KokkosCore_config.tmp )
 
   ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1)
@@ -491,6 +554,28 @@
   endif
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_ARCH_BDW), 1)
+  tmp := $(shell echo "\#define KOKKOS_ARCH_AVX2 1" >> KokkosCore_config.tmp )
+
+  ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1)
+    KOKKOS_CXXFLAGS += -xCORE-AVX2
+    KOKKOS_LDFLAGS  += -xCORE-AVX2
+  else
+    ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1)
+
+    else
+      ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1)
+        KOKKOS_CXXFLAGS += -tp=haswell
+        KOKKOS_LDFLAGS  += -tp=haswell
+      else
+        # Assume that this is a really a GNU compiler.
+        KOKKOS_CXXFLAGS += -march=core-avx2 -mtune=core-avx2 -mrtm
+        KOKKOS_LDFLAGS  += -march=core-avx2 -mtune=core-avx2 -mrtm
+      endif
+    endif
+  endif
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX512MIC), 1)
   tmp := $(shell echo "\#define KOKKOS_ARCH_AVX512MIC 1" >> KokkosCore_config.tmp )
 
@@ -501,12 +586,12 @@
     ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1)
 
     else
-       ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1)
+      ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1)
 
       else
         # Asssume that this is really a GNU compiler.
-        KOKKOS_CXXFLAGS += -march=knl
-        KOKKOS_LDFLAGS  += -march=knl
+        KOKKOS_CXXFLAGS += -march=knl -mtune=knl
+        KOKKOS_LDFLAGS  += -march=knl -mtune=knl
       endif
     endif
   endif
@@ -526,8 +611,8 @@
 
       else
         # Nothing here yet.
-        KOKKOS_CXXFLAGS += -march=skylake-avx512
-        KOKKOS_LDFLAGS  += -march=skylake-avx512
+        KOKKOS_CXXFLAGS += -march=skylake-avx512 -mtune=skylake-avx512 -mrtm
+        KOKKOS_LDFLAGS  += -march=skylake-avx512 -mtune=skylake-avx512 -mrtm
       endif
     endif
   endif
@@ -541,70 +626,67 @@
 
 # Figure out the architecture flag for Cuda.
 ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
+  ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1)
+    KOKKOS_INTERNAL_CUDA_ARCH_FLAG=-arch
+  endif
+  ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
+    KOKKOS_INTERNAL_CUDA_ARCH_FLAG=--cuda-gpu-arch
+    KOKKOS_CXXFLAGS += -x cuda
+  endif
 
-ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1)
-  KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG=-arch
-endif
-ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
-  KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG=--cuda-gpu-arch
-  KOKKOS_CXXFLAGS += -x cuda
-endif
+  ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER30), 1)
+    tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
+    tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER30 1" >> KokkosCore_config.tmp )
+    KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_30
+  endif
+  ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER32), 1)
+    tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
+    tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER32 1" >> KokkosCore_config.tmp )
+    KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_32
+  endif
+  ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER35), 1)
+    tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
+    tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER35 1" >> KokkosCore_config.tmp )
+    KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_35
+  endif
+  ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER37), 1)
+    tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
+    tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER37 1" >> KokkosCore_config.tmp )
+    KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_37
+  endif
+  ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50), 1)
+    tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp )
+    tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL50 1" >> KokkosCore_config.tmp )
+    KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_50
+  endif
+  ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52), 1)
+    tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp )
+    tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL52 1" >> KokkosCore_config.tmp )
+    KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_52
+  endif
+  ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53), 1)
+    tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp )
+    tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL53 1" >> KokkosCore_config.tmp )
+    KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_53
+  endif
+  ifeq ($(KOKKOS_INTERNAL_USE_ARCH_PASCAL60), 1)
+    tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL 1" >> KokkosCore_config.tmp )
+    tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL60 1" >> KokkosCore_config.tmp )
+    KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_60
+  endif
+  ifeq ($(KOKKOS_INTERNAL_USE_ARCH_PASCAL61), 1)
+    tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL 1" >> KokkosCore_config.tmp )
+    tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL61 1" >> KokkosCore_config.tmp )
+    KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_61
+  endif
 
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER30), 1)
-  tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
-  tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER30 1" >> KokkosCore_config.tmp )
-  KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_30
-  KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_30
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER32), 1)
-  tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
-  tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER32 1" >> KokkosCore_config.tmp )
-  KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_32
-  KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_32
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER35), 1)
-  tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
-  tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER35 1" >> KokkosCore_config.tmp )
-  KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_35
-  KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_35
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER37), 1)
-  tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
-  tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER37 1" >> KokkosCore_config.tmp )
-  KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_37
-  KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_37
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50), 1)
-  tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp )
-  tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL50 1" >> KokkosCore_config.tmp )
-  KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_50
-  KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_50
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52), 1)
-  tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp )
-  tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL52 1" >> KokkosCore_config.tmp )
-  KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_52
-  KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_52
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53), 1)
-  tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp )
-  tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL53 1" >> KokkosCore_config.tmp )
-  KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_53
-  KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_53
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_PASCAL61), 1)
-  tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL 1" >> KokkosCore_config.tmp )
-  tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL61 1" >> KokkosCore_config.tmp )
-  KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_61
-  KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_61
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_PASCAL60), 1)
-  tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL 1" >> KokkosCore_config.tmp )
-  tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL60 1" >> KokkosCore_config.tmp )
-  KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_60
-  KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_60
-endif
+  ifneq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0)
+    KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)
 
+    ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1)
+      KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)
+    endif
+  endif
 endif
 
 KOKKOS_INTERNAL_LS_CONFIG := $(shell ls KokkosCore_config.h)
@@ -630,9 +712,24 @@
 ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
   KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.cpp)
   KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.hpp)
-  KOKKOS_CXXFLAGS += -I$(CUDA_PATH)/include
+  KOKKOS_CPPFLAGS += -I$(CUDA_PATH)/include
   KOKKOS_LDFLAGS += -L$(CUDA_PATH)/lib64
   KOKKOS_LIBS += -lcudart -lcuda
+
+  ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
+    KOKKOS_CXXFLAGS += --cuda-path=$(CUDA_PATH)
+  endif
+endif
+
+ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
+  KOKKOS_SRC += $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp
+  KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/OpenMPTarget/*.hpp)
+  ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
+    KOKKOS_CXXFLAGS += -Xcompiler $(KOKKOS_INTERNAL_OPENMPTARGET_FLAG)
+  else
+    KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_OPENMPTARGET_FLAG)
+  endif
+  KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_OPENMPTARGET_FLAG)
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
@@ -666,10 +763,27 @@
 ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
   KOKKOS_INTERNAL_GCC_PATH = $(shell which g++)
   KOKKOS_INTERNAL_GCC_TOOLCHAIN = $(KOKKOS_INTERNAL_GCC_PATH:/bin/g++=)
-  KOKKOS_CXXFLAGS += --gcc-toolchain=$(KOKKOS_INTERNAL_GCC_TOOLCHAIN) -DKOKKOS_CUDA_CLANG_WORKAROUND -DKOKKOS_CUDA_USE_LDG_INTRINSIC
+  KOKKOS_CXXFLAGS += --gcc-toolchain=$(KOKKOS_INTERNAL_GCC_TOOLCHAIN)
   KOKKOS_LDFLAGS += --gcc-toolchain=$(KOKKOS_INTERNAL_GCC_TOOLCHAIN)
 endif
 
+# Don't include Kokkos_HBWSpace.cpp if not using MEMKIND to avoid a link warning.
+ifneq ($(KOKKOS_INTERNAL_USE_MEMKIND), 1)
+  KOKKOS_SRC := $(filter-out $(KOKKOS_PATH)/core/src/impl/Kokkos_HBWSpace.cpp,$(KOKKOS_SRC))
+endif
+
+# Don't include Kokkos_Profiling_Interface.cpp if not using profiling to avoid a link warning.
+ifeq ($(KOKKOS_INTERNAL_DISABLE_PROFILING), 1)
+  KOKKOS_SRC := $(filter-out $(KOKKOS_PATH)/core/src/impl/Kokkos_Profiling_Interface.cpp,$(KOKKOS_SRC))
+endif
+
+# Don't include Kokkos_Serial.cpp or Kokkos_Serial_Task.cpp if not using Serial
+# device to avoid a link warning.
+ifneq ($(KOKKOS_INTERNAL_USE_SERIAL), 1)
+  KOKKOS_SRC := $(filter-out $(KOKKOS_PATH)/core/src/impl/Kokkos_Serial.cpp,$(KOKKOS_SRC))
+  KOKKOS_SRC := $(filter-out $(KOKKOS_PATH)/core/src/impl/Kokkos_Serial_Task.cpp,$(KOKKOS_SRC))
+endif
+
 # With Cygwin functions such as fdopen and fileno are not defined
 # when strict ansi is enabled. strict ansi gets enabled with --std=c++11
 # though. So we hard undefine it here. Not sure if that has any bad side effects
diff -Naur lammps-19May17/lib/kokkos/Makefile.targets lammps-20Jun17/lib/kokkos/Makefile.targets
--- lammps-19May17/lib/kokkos/Makefile.targets	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/Makefile.targets	2017-06-15 09:50:15.051966000 -0600
@@ -53,11 +53,20 @@
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
-Kokkos_OpenMPexec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMP/Kokkos_OpenMPexec.cpp
-	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMP/Kokkos_OpenMPexec.cpp
+Kokkos_OpenMP_Exec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
 Kokkos_OpenMP_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
+Kokkos_OpenMPTarget_Exec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp
+Kokkos_OpenMPTargetSpace.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp
+#Kokkos_OpenMPTarget_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp
+#       $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp
+endif
+
 Kokkos_HBWSpace.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_HBWSpace.cpp
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_HBWSpace.cpp
diff -Naur lammps-19May17/lib/kokkos/algorithms/src/KokkosAlgorithms_dummy.cpp lammps-20Jun17/lib/kokkos/algorithms/src/KokkosAlgorithms_dummy.cpp
--- lammps-19May17/lib/kokkos/algorithms/src/KokkosAlgorithms_dummy.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/algorithms/src/KokkosAlgorithms_dummy.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1 @@
+void KOKKOS_ALGORITHMS_SRC_DUMMY_PREVENT_LINK_ERROR() {}
diff -Naur lammps-19May17/lib/kokkos/algorithms/src/Kokkos_Random.hpp lammps-20Jun17/lib/kokkos/algorithms/src/Kokkos_Random.hpp
--- lammps-19May17/lib/kokkos/algorithms/src/Kokkos_Random.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/algorithms/src/Kokkos_Random.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -674,7 +674,7 @@
         const double V = 2.0*drand() - 1.0;
         S = U*U+V*V;
       }
-      return U*sqrt(-2.0*log(S)/S);
+      return U*std::sqrt(-2.0*log(S)/S);
     }
 
     KOKKOS_INLINE_FUNCTION
@@ -917,7 +917,7 @@
         const double V = 2.0*drand() - 1.0;
         S = U*U+V*V;
       }
-      return U*sqrt(-2.0*log(S)/S);
+      return U*std::sqrt(-2.0*log(S)/S);
     }
 
     KOKKOS_INLINE_FUNCTION
@@ -1171,7 +1171,7 @@
         const double V = 2.0*drand() - 1.0;
         S = U*U+V*V;
       }
-      return U*sqrt(-2.0*log(S)/S);
+      return U*std::sqrt(-2.0*log(S)/S);
     }
 
     KOKKOS_INLINE_FUNCTION
diff -Naur lammps-19May17/lib/kokkos/algorithms/unit_tests/Makefile lammps-20Jun17/lib/kokkos/algorithms/unit_tests/Makefile
--- lammps-19May17/lib/kokkos/algorithms/unit_tests/Makefile	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/algorithms/unit_tests/Makefile	2017-06-15 09:50:15.051966000 -0600
@@ -8,7 +8,7 @@
 	echo "End Build"
 
 ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
-  CXX = $(KOKKOS_PATH)/config/nvcc_wrapper
+  CXX = $(KOKKOS_PATH)/bin/nvcc_wrapper
 else
   CXX = g++
 endif
@@ -21,8 +21,8 @@
 
 KOKKOS_CXXFLAGS += -I$(GTEST_PATH) -I${KOKKOS_PATH}/algorithms/unit_tests
 
-TEST_TARGETS = 
-TARGETS = 
+TEST_TARGETS =
+TARGETS =
 
 ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
 	OBJ_CUDA = TestCuda.o UnitTestMain.o gtest-all.o
@@ -49,16 +49,16 @@
 endif
 
 KokkosAlgorithms_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) -o KokkosAlgorithms_UnitTest_Cuda
+	$(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_Cuda
 
 KokkosAlgorithms_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) -o KokkosAlgorithms_UnitTest_Threads
+	$(LINK) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_Threads
 
 KokkosAlgorithms_UnitTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) -o KokkosAlgorithms_UnitTest_OpenMP
+	$(LINK) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_OpenMP
 
 KokkosAlgorithms_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) -o KokkosAlgorithms_UnitTest_Serial
+	$(LINK) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_Serial
 
 test-cuda: KokkosAlgorithms_UnitTest_Cuda
 	./KokkosAlgorithms_UnitTest_Cuda
@@ -76,7 +76,7 @@
 
 test: $(TEST_TARGETS)
 
-clean: kokkos-clean 
+clean: kokkos-clean
 	rm -f *.o $(TARGETS)
 
 # Compilation rules
@@ -84,6 +84,5 @@
 %.o:%.cpp $(KOKKOS_CPP_DEPENDS)
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $<
 
-gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc 
+gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $(GTEST_PATH)/gtest/gtest-all.cc
-
diff -Naur lammps-19May17/lib/kokkos/algorithms/unit_tests/TestCuda.cpp lammps-20Jun17/lib/kokkos/algorithms/unit_tests/TestCuda.cpp
--- lammps-19May17/lib/kokkos/algorithms/unit_tests/TestCuda.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/algorithms/unit_tests/TestCuda.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,12 +36,15 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
-#include <stdint.h>
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_CUDA
+
+#include <cstdint>
 #include <iostream>
 #include <iomanip>
 
@@ -49,8 +52,6 @@
 
 #include <Kokkos_Core.hpp>
 
-#ifdef KOKKOS_ENABLE_CUDA
-
 #include <TestRandom.hpp>
 #include <TestSort.hpp>
 
@@ -105,6 +106,7 @@
 #undef CUDA_RANDOM_XORSHIFT1024
 #undef CUDA_SORT_UNSIGNED
 }
-
+#else
+void KOKKOS_ALGORITHMS_UNITTESTS_TESTCUDA_PREVENT_LINK_ERROR() {}
 #endif  /* #ifdef KOKKOS_ENABLE_CUDA */
 
diff -Naur lammps-19May17/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp lammps-20Jun17/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp
--- lammps-19May17/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,13 +36,16 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
-#include <gtest/gtest.h>
 
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_OPENMP
+
+#include <gtest/gtest.h>
 #include <Kokkos_Core.hpp>
 
 //----------------------------------------------------------------------------
@@ -52,7 +55,6 @@
 
 namespace Test {
 
-#ifdef KOKKOS_ENABLE_OPENMP
 class openmp : public ::testing::Test {
 protected:
   static void SetUpTestCase()
@@ -97,6 +99,8 @@
 #undef OPENMP_RANDOM_XORSHIFT64
 #undef OPENMP_RANDOM_XORSHIFT1024
 #undef OPENMP_SORT_UNSIGNED
-#endif
 } // namespace test
+#else
+void KOKKOS_ALGORITHMS_UNITTESTS_TESTOPENMP_PREVENT_LINK_ERROR() {}
+#endif
 
diff -Naur lammps-19May17/lib/kokkos/algorithms/unit_tests/TestRandom.hpp lammps-20Jun17/lib/kokkos/algorithms/unit_tests/TestRandom.hpp
--- lammps-19May17/lib/kokkos/algorithms/unit_tests/TestRandom.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/algorithms/unit_tests/TestRandom.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -295,7 +295,7 @@
       parallel_reduce (num_draws/1024, functor_type (pool, density_1d, density_3d), result);
 
       //printf("Result: %lf %lf %lf\n",result.mean/num_draws/3,result.variance/num_draws/3,result.covariance/num_draws/2);
-      double tolerance = 1.6*sqrt(1.0/num_draws);
+      double tolerance = 1.6*std::sqrt(1.0/num_draws);
       double mean_expect = 0.5*Kokkos::rand<rnd_type,Scalar>::max();
       double variance_expect = 1.0/3.0*mean_expect*mean_expect;
       double mean_eps = mean_expect/(result.mean/num_draws/3)-1.0;
@@ -321,7 +321,7 @@
       typedef test_histogram1d_functor<typename RandomGenerator::device_type> functor_type;
       parallel_reduce (HIST_DIM1D, functor_type (density_1d, num_draws), result);
 
-      double tolerance = 6*sqrt(1.0/HIST_DIM1D);
+      double tolerance = 6*std::sqrt(1.0/HIST_DIM1D);
       double mean_expect = 1.0*num_draws*3/HIST_DIM1D;
       double variance_expect = 1.0*num_draws*3/HIST_DIM1D*(1.0-1.0/HIST_DIM1D);
       double covariance_expect = -1.0*num_draws*3/HIST_DIM1D/HIST_DIM1D;
@@ -354,7 +354,7 @@
       typedef test_histogram3d_functor<typename RandomGenerator::device_type> functor_type;
       parallel_reduce (HIST_DIM1D, functor_type (density_3d, num_draws), result);
 
-      double tolerance = 6*sqrt(1.0/HIST_DIM1D);
+      double tolerance = 6*std::sqrt(1.0/HIST_DIM1D);
       double mean_expect = 1.0*num_draws/HIST_DIM1D;
       double variance_expect = 1.0*num_draws/HIST_DIM1D*(1.0-1.0/HIST_DIM1D);
       double covariance_expect = -1.0*num_draws/HIST_DIM1D/HIST_DIM1D;
diff -Naur lammps-19May17/lib/kokkos/algorithms/unit_tests/TestSerial.cpp lammps-20Jun17/lib/kokkos/algorithms/unit_tests/TestSerial.cpp
--- lammps-19May17/lib/kokkos/algorithms/unit_tests/TestSerial.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/algorithms/unit_tests/TestSerial.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,11 +36,14 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_SERIAL
+
 #include <gtest/gtest.h>
 
 #include <Kokkos_Core.hpp>
@@ -55,7 +58,6 @@
 
 namespace Test {
 
-#ifdef KOKKOS_ENABLE_SERIAL
 class serial : public ::testing::Test {
 protected:
   static void SetUpTestCase()
@@ -93,7 +95,9 @@
 #undef SERIAL_RANDOM_XORSHIFT1024
 #undef SERIAL_SORT_UNSIGNED
 
-#endif // KOKKOS_ENABLE_SERIAL
 } // namespace Test
+#else
+void KOKKOS_ALGORITHMS_UNITTESTS_TESTSERIAL_PREVENT_LINK_ERROR() {}
+#endif // KOKKOS_ENABLE_SERIAL
 
 
diff -Naur lammps-19May17/lib/kokkos/algorithms/unit_tests/TestSort.hpp lammps-20Jun17/lib/kokkos/algorithms/unit_tests/TestSort.hpp
--- lammps-19May17/lib/kokkos/algorithms/unit_tests/TestSort.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/algorithms/unit_tests/TestSort.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,12 +1,12 @@
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -35,12 +35,12 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 
-#ifndef TESTSORT_HPP_
-#define TESTSORT_HPP_
+#ifndef KOKKOS_ALGORITHMS_UNITTESTS_TESTSORT_HPP
+#define KOKKOS_ALGORITHMS_UNITTESTS_TESTSORT_HPP
 
 #include <gtest/gtest.h>
 #include<Kokkos_Core.hpp>
@@ -212,7 +212,12 @@
   const size_t upper_bound = 2 * n ;
 
   typename KeyDynamicViewType::memory_pool
-    pool( memory_space() , 2 * n * sizeof(KeyType) );
+    pool( memory_space()
+        , n * sizeof(KeyType) * 1.2
+        ,     500 /* min block size in bytes */
+        ,   30000 /* max block size in bytes */
+        , 1000000 /* min superblock size in bytes */
+        );
 
   KeyDynamicViewType keys("Keys",pool,upper_bound);
 
@@ -272,4 +277,4 @@
 
 }
 }
-#endif /* TESTSORT_HPP_ */
+#endif /* KOKKOS_ALGORITHMS_UNITTESTS_TESTSORT_HPP */
diff -Naur lammps-19May17/lib/kokkos/algorithms/unit_tests/TestThreads.cpp lammps-20Jun17/lib/kokkos/algorithms/unit_tests/TestThreads.cpp
--- lammps-19May17/lib/kokkos/algorithms/unit_tests/TestThreads.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/algorithms/unit_tests/TestThreads.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,11 +36,14 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_THREADS
+
 #include <gtest/gtest.h>
 
 #include <Kokkos_Core.hpp>
@@ -55,7 +58,6 @@
 
 namespace Test {
 
-#ifdef KOKKOS_ENABLE_PTHREAD
 class threads : public ::testing::Test {
 protected:
   static void SetUpTestCase()
@@ -107,7 +109,9 @@
 #undef THREADS_RANDOM_XORSHIFT1024
 #undef THREADS_SORT_UNSIGNED
 
-#endif
 } // namespace Test
+#else
+void KOKKOS_ALGORITHMS_UNITTESTS_TESTTHREADS_PREVENT_LINK_ERROR() {}
+#endif
 
 
diff -Naur lammps-19May17/lib/kokkos/benchmarks/bytes_and_flops/Makefile lammps-20Jun17/lib/kokkos/benchmarks/bytes_and_flops/Makefile
--- lammps-19May17/lib/kokkos/benchmarks/bytes_and_flops/Makefile	2017-01-17 09:51:53.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/benchmarks/bytes_and_flops/Makefile	2017-06-15 09:50:15.051966000 -0600
@@ -7,7 +7,7 @@
 	echo "Start Build"
 
 ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
-CXX = ${KOKKOS_PATH}/config/nvcc_wrapper
+CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 EXE = bytes_and_flops.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -22,7 +22,7 @@
 
 DEPFLAGS = -M
 LINK = ${CXX}
-LINKFLAGS =  
+LINKFLAGS =
 
 OBJ = $(SRC:.cpp=.o)
 LIB =
@@ -34,7 +34,7 @@
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
-clean: kokkos-clean 
+clean: kokkos-clean
 	rm -f *.o *.cuda *.host
 
 # Compilation rules
diff -Naur lammps-19May17/lib/kokkos/benchmarks/gather/Makefile lammps-20Jun17/lib/kokkos/benchmarks/gather/Makefile
--- lammps-19May17/lib/kokkos/benchmarks/gather/Makefile	2017-01-17 09:51:53.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/benchmarks/gather/Makefile	2017-06-15 09:50:15.051966000 -0600
@@ -7,7 +7,7 @@
 	echo "Start Build"
 
 ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
-CXX = ${KOKKOS_PATH}/config/nvcc_wrapper
+CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 EXE = gather.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -22,7 +22,7 @@
 
 DEPFLAGS = -M
 LINK = ${CXX}
-LINKFLAGS =  
+LINKFLAGS =
 
 OBJ = $(SRC:.cpp=.o)
 LIB =
@@ -35,10 +35,10 @@
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
-clean: kokkos-clean 
+clean: kokkos-clean
 	rm -f *.o *.cuda *.host
 
 # Compilation rules
 
-%.o:%.cpp $(KOKKOS_CPP_DEPENDS) gather_unroll.hpp gather.hpp 
+%.o:%.cpp $(KOKKOS_CPP_DEPENDS) gather_unroll.hpp gather.hpp
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $<
diff -Naur lammps-19May17/lib/kokkos/cmake/KokkosConfig.cmake.in lammps-20Jun17/lib/kokkos/cmake/KokkosConfig.cmake.in
--- lammps-19May17/lib/kokkos/cmake/KokkosConfig.cmake.in	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/cmake/KokkosConfig.cmake.in	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,18 @@
+# - Config file for the Kokkos package
+# It defines the following variables
+#  Kokkos_INCLUDE_DIRS - include directories for Kokkos
+#  Kokkos_LIBRARIES    - libraries to link against
+
+# Compute paths
+GET_FILENAME_COMPONENT(Kokkos_CMAKE_DIR "${CMAKE_CURRENT_LIST_FILE}" PATH)
+SET(Kokkos_INCLUDE_DIRS "@CONF_INCLUDE_DIRS@")
+
+# Our library dependencies (contains definitions for IMPORTED targets)
+IF(NOT TARGET kokkos AND NOT Kokkos_BINARY_DIR)
+  INCLUDE("${Kokkos_CMAKE_DIR}/KokkosTargets.cmake")
+ENDIF()
+
+# These are IMPORTED targets created by KokkosTargets.cmake
+SET(Kokkos_LIBRARY_DIRS @INSTALL_LIB_DIR@)
+SET(Kokkos_LIBRARIES @Kokkos_LIBRARIES_NAMES@)
+SET(Kokkos_TPL_LIBRARIES @KOKKOS_LIBS@)
diff -Naur lammps-19May17/lib/kokkos/cmake/Modules/FindHWLOC.cmake lammps-20Jun17/lib/kokkos/cmake/Modules/FindHWLOC.cmake
--- lammps-19May17/lib/kokkos/cmake/Modules/FindHWLOC.cmake	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/cmake/Modules/FindHWLOC.cmake	2017-06-15 09:51:09.267554000 -0600
@@ -0,0 +1,20 @@
+#.rst:
+# FindHWLOC
+# ----------
+#
+# Try to find HWLOC.
+#
+# The following variables are defined:
+#
+#   HWLOC_FOUND - System has HWLOC
+#   HWLOC_INCLUDE_DIR - HWLOC include directory
+#   HWLOC_LIBRARIES - Libraries needed to use HWLOC
+
+find_path(HWLOC_INCLUDE_DIR hwloc.h)
+find_library(HWLOC_LIBRARIES hwloc)
+
+include(FindPackageHandleStandardArgs)
+find_package_handle_standard_args(HWLOC DEFAULT_MSG
+                                  HWLOC_INCLUDE_DIR HWLOC_LIBRARIES)
+
+mark_as_advanced(HWLOC_INCLUDE_DIR HWLOC_LIBRARIES)
diff -Naur lammps-19May17/lib/kokkos/cmake/Modules/FindMemkind.cmake lammps-20Jun17/lib/kokkos/cmake/Modules/FindMemkind.cmake
--- lammps-19May17/lib/kokkos/cmake/Modules/FindMemkind.cmake	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/cmake/Modules/FindMemkind.cmake	2017-06-15 09:51:09.267554000 -0600
@@ -0,0 +1,20 @@
+#.rst:
+# FindMemkind
+# ----------
+#
+# Try to find Memkind.
+#
+# The following variables are defined:
+#
+#   MEMKIND_FOUND - System has Memkind
+#   MEMKIND_INCLUDE_DIR - Memkind include directory
+#   MEMKIND_LIBRARIES - Libraries needed to use Memkind
+
+find_path(MEMKIND_INCLUDE_DIR memkind.h)
+find_library(MEMKIND_LIBRARIES memkind)
+
+include(FindPackageHandleStandardArgs)
+find_package_handle_standard_args(Memkind DEFAULT_MSG
+  MEMKIND_INCLUDE_DIR MEMKIND_LIBRARIES)
+
+mark_as_advanced(MEMKIND_INCLUDE_DIR MEMKIND_LIBRARIES)
diff -Naur lammps-19May17/lib/kokkos/cmake/Modules/FindQthreads.cmake lammps-20Jun17/lib/kokkos/cmake/Modules/FindQthreads.cmake
--- lammps-19May17/lib/kokkos/cmake/Modules/FindQthreads.cmake	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/cmake/Modules/FindQthreads.cmake	2017-06-15 09:51:09.267554000 -0600
@@ -0,0 +1,20 @@
+#.rst:
+# FindQthreads
+# ----------
+#
+# Try to find Qthreads.
+#
+# The following variables are defined:
+#
+#   QTHREADS_FOUND - System has Qthreads
+#   QTHREADS_INCLUDE_DIR - Qthreads include directory
+#   QTHREADS_LIBRARIES - Libraries needed to use Qthreads
+
+find_path(QTHREADS_INCLUDE_DIR qthread.h)
+find_library(QTHREADS_LIBRARIES qthread)
+
+include(FindPackageHandleStandardArgs)
+find_package_handle_standard_args(Qthreads DEFAULT_MSG
+                                  QTHREADS_INCLUDE_DIR QTHREADS_LIBRARIES)
+
+mark_as_advanced(QTHREADS_INCLUDE_DIR QTHREADS_LIBRARIES)
diff -Naur lammps-19May17/lib/kokkos/cmake/kokkos.cmake lammps-20Jun17/lib/kokkos/cmake/kokkos.cmake
--- lammps-19May17/lib/kokkos/cmake/kokkos.cmake	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/cmake/kokkos.cmake	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,1198 @@
+
+
+# Set which Kokkos backend to use.
+set(KOKKOS_ENABLE_CUDA OFF CACHE BOOL "Use Kokkos CUDA backend")
+set(KOKKOS_ENABLE_OPENMP ON CACHE BOOL "Use Kokkos OpenMP backend")
+set(KOKKOS_ENABLE_PTHREAD OFF CACHE BOOL "Use Kokkos Pthreads backend")
+set(KOKKOS_ENABLE_QTHREADS OFF CACHE BOOL "Use Kokkos Qthreads backend")
+set(KOKKOS_ENABLE_SERIAL ON CACHE BOOL "Use Kokkos Serial backend")
+
+# List of possible host architectures.
+list(APPEND KOKKOS_HOST_ARCH_LIST
+     None            # No architecture optimization
+     AMDAVX          # AMD chip
+     ARMv80          # ARMv8.0 Compatible CPU
+     ARMv81          # ARMv8.1 Compatible CPU
+     ARMv8-ThunderX  # ARMv8 Cavium ThunderX CPU
+     SNB             # Intel Sandy/Ivy Bridge CPUs
+     HSW             # Intel Haswell CPUs
+     BDW             # Intel Broadwell Xeon E-class CPUs
+     SKX             # Intel Sky Lake Xeon E-class HPC CPUs (AVX512)
+     KNC             # Intel Knights Corner Xeon Phi
+     KNL             # Intel Knights Landing Xeon Phi
+     BGQ             # IBM Blue Gene Q
+     Power7          # IBM POWER7 CPUs
+     Power8          # IBM POWER8 CPUs
+     Power9          # IBM POWER9 CPUs
+    )
+
+# Setting this variable to a value other than "None" can improve host
+# performance by turning on architecture specific code.
+set(KOKKOS_HOST_ARCH "None" CACHE STRING "Optimize for specific host architecture.")
+set_property(CACHE KOKKOS_HOST_ARCH PROPERTY STRINGS ${KOKKOS_HOST_ARCH_LIST})
+
+# List of possible GPU architectures.
+list(APPEND KOKKOS_GPU_ARCH_LIST
+     None            # No architecture optimization
+     Kepler          # NVIDIA Kepler default (generation CC 3.5)
+     Kepler30        # NVIDIA Kepler generation CC 3.0
+     Kepler32        # NVIDIA Kepler generation CC 3.2
+     Kepler35        # NVIDIA Kepler generation CC 3.5
+     Kepler37        # NVIDIA Kepler generation CC 3.7
+     Maxwell         # NVIDIA Maxwell default (generation CC 5.0)
+     Maxwell50       # NVIDIA Maxwell generation CC 5.0
+     Maxwell52       # NVIDIA Maxwell generation CC 5.2
+     Maxwell53       # NVIDIA Maxwell generation CC 5.3
+     Pascal60        # NVIDIA Pascal generation CC 6.0
+     Pascal61        # NVIDIA Pascal generation CC 6.1
+    )
+
+# Setting this variable to a value other than "None" can improve GPU
+# performance by turning on architecture specific code.
+set(KOKKOS_GPU_ARCH "None" CACHE STRING "Optimize for specific GPU architecture.")
+set_property(CACHE KOKKOS_GPU_ARCH PROPERTY STRINGS ${KOKKOS_GPU_ARCH_LIST})
+
+set(KOKKOS_SEPARATE_LIBS OFF CACHE BOOL "OFF = kokkos.  ON = kokkoscore, kokkoscontainers, and kokkosalgorithms.")
+
+# Enable hwloc library.
+set(KOKKOS_ENABLE_HWLOC OFF CACHE BOOL "Enable hwloc for better process placement.")
+set(KOKKOS_HWLOC_DIR "" CACHE PATH "Location of hwloc library.")
+
+# Enable memkind library.
+set(KOKKOS_ENABLE_MEMKIND OFF CACHE BOOL "Enable memkind.")
+set(KOKKOS_MEMKIND_DIR "" CACHE PATH "Location of memkind library.")
+
+set(KOKKOS_ENABLE_LIBRT OFF CACHE BOOL "Enable librt for more precise timer.")
+
+# Enable debugging.
+set(KOKKOS_DEBUG OFF CACHE BOOL "Enable debugging in Kokkos.")
+
+# Enable profiling.
+set(KOKKOS_ENABLE_PROFILING ON CACHE BOOL "Enable profiling.")
+
+# Enable aggressive vectorization.
+set(KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION OFF CACHE BOOL "Enable aggressive vectorization.")
+
+# Qthreads options.
+set(KOKKOS_QTHREADS_DIR "" CACHE PATH "Location of Qthreads library.")
+
+# CUDA options.
+set(KOKKOS_CUDA_DIR "" CACHE PATH "Location of CUDA library.  Defaults to where nvcc installed.")
+set(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC OFF CACHE BOOL "Enable CUDA LDG.")
+set(KOKKOS_ENABLE_CUDA_UVM OFF CACHE BOOL "Enable CUDA unified virtual memory.")
+set(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE OFF CACHE BOOL "Enable relocatable device code for CUDA.")
+set(KOKKOS_ENABLE_CUDA_LAMBDA ON CACHE BOOL "Enable lambdas for CUDA.")
+
+################################### FUNCTIONS ##################################
+
+# Sets the following compiler variables that are analogous to the CMAKE_*
+# versions.  We add the ability to detect NVCC (really nvcc_wrapper).
+#   KOKKOS_CXX_COMPILER
+#   KOKKOS_CXX_COMPILER_ID
+#   KOKKOS_CXX_COMPILER_VERSION
+#
+# Also verifies the compiler version meets the minimum required by Kokkos.
+function(set_kokkos_cxx_compiler)
+  # Since CMake doesn't recognize the nvcc compiler until 3.8, we use our own
+  # version of the CMake variables and detect nvcc ourselves.  Initially set to
+  # the CMake variable values.
+  set(INTERNAL_CXX_COMPILER ${CMAKE_CXX_COMPILER})
+  set(INTERNAL_CXX_COMPILER_ID ${CMAKE_CXX_COMPILER_ID})
+  set(INTERNAL_CXX_COMPILER_VERSION ${CMAKE_CXX_COMPILER_VERSION})
+
+  # Check if the compiler is nvcc (which really means nvcc_wrapper).
+  execute_process(COMMAND ${INTERNAL_CXX_COMPILER} --version
+                  COMMAND grep nvcc
+                  COMMAND wc -l
+                  OUTPUT_VARIABLE INTERNAL_HAVE_COMPILER_NVCC
+                  OUTPUT_STRIP_TRAILING_WHITESPACE)
+
+  string(REGEX REPLACE "^ +" ""
+         INTERNAL_HAVE_COMPILER_NVCC ${INTERNAL_HAVE_COMPILER_NVCC})
+
+  if(INTERNAL_HAVE_COMPILER_NVCC)
+    # Set the compiler id to nvcc.  We use the value used by CMake 3.8.
+    set(INTERNAL_CXX_COMPILER_ID NVIDIA)
+
+    # Set nvcc's compiler version.
+    execute_process(COMMAND ${INTERNAL_CXX_COMPILER} --version
+                    COMMAND grep release
+                    OUTPUT_VARIABLE INTERNAL_CXX_COMPILER_VERSION
+                    OUTPUT_STRIP_TRAILING_WHITESPACE)
+
+    string(REGEX MATCH "[0-9]+\.[0-9]+\.[0-9]+$"
+           INTERNAL_CXX_COMPILER_VERSION ${INTERNAL_CXX_COMPILER_VERSION})
+  endif()
+
+  # Enforce the minimum compilers supported by Kokkos.
+  set(KOKKOS_MESSAGE_TEXT "Compiler not supported by Kokkos.  Required compiler versions:")
+  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n    Clang      3.5.2 or higher")
+  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n    GCC        4.7.2 or higher")
+  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n    Intel     14.0.4 or higher")
+  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n    NVCC      7.0.28 or higher")
+  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n    PGI         17.1 or higher\n")
+
+  if(INTERNAL_CXX_COMPILER_ID STREQUAL Clang)
+    if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 3.5.2)
+      message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+    endif()
+  elseif(INTERNAL_CXX_COMPILER_ID STREQUAL GNU)
+    if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 4.7.2)
+      message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+    endif()
+  elseif(INTERNAL_CXX_COMPILER_ID STREQUAL Intel)
+    if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 14.0.4)
+      message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+    endif()
+  elseif(INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA)
+    if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 7.0.28)
+      message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+    endif()
+  elseif(INTERNAL_CXX_COMPILER_ID STREQUAL PGI)
+    if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 17.1)
+      message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+    endif()
+  endif()
+
+  # Enforce that extensions are turned off for nvcc_wrapper.
+  if(INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA)
+    if(NOT DEFINED CMAKE_CXX_EXTENSIONS OR CMAKE_CXX_EXTENSIONS STREQUAL ON)
+      message(FATAL_ERROR "NVCC doesn't support C++ extensions.  Set CMAKE_CXX_EXTENSIONS to OFF in your CMakeLists.txt.")
+    endif()
+  endif()
+
+  if(KOKKOS_ENABLE_CUDA)
+    # Enforce that the compiler can compile CUDA code.
+    if(INTERNAL_CXX_COMPILER_ID STREQUAL Clang)
+      if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 4.0.0)
+        message(FATAL_ERROR "Compiling CUDA code directly with Clang requires version 4.0.0 or higher.")
+      endif()
+    elseif(NOT INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA)
+      message(FATAL_ERROR "Invalid compiler for CUDA.  The compiler must be nvcc_wrapper or Clang.")
+    endif()
+  endif()
+
+  set(KOKKOS_CXX_COMPILER ${INTERNAL_CXX_COMPILER} PARENT_SCOPE)
+  set(KOKKOS_CXX_COMPILER_ID ${INTERNAL_CXX_COMPILER_ID} PARENT_SCOPE)
+  set(KOKKOS_CXX_COMPILER_VERSION ${INTERNAL_CXX_COMPILER_VERSION} PARENT_SCOPE)
+endfunction()
+
+# Transitively enforces that the appropriate CXX standard compile flags (C++11
+# or above) are added to targets that use the Kokkos library.  Compile features
+# are used if possible.  Otherwise, the appropriate flags are added to
+# KOKKOS_CXX_FLAGS.  Values set by the user to CMAKE_CXX_STANDARD and
+# CMAKE_CXX_EXTENSIONS are honored.
+function(set_kokkos_compiler_standard)
+  # The following table lists the versions of CMake that supports CXX_STANDARD
+  # and the CXX compile features for different compilers.  The versions are
+  # based on CMake documentation, looking at CMake code, and verifying by
+  # testing with specific CMake versions.
+  #
+  #   COMPILER                      CXX_STANDARD     Compile Features
+  #   ---------------------------------------------------------------
+  #   Clang                             3.1                3.1
+  #   GNU                               3.1                3.2
+  #   AppleClang                        3.2                3.2
+  #   Intel                             3.6                3.6
+  #   Cray                              No                 No
+  #   PGI                               No                 No
+  #   XL                                No                 No
+  #
+  # For compiling CUDA code using nvcc_wrapper, we will use the host compiler's
+  # flags for turning on C++11.  Since for compiler ID and versioning purposes
+  # CMake recognizes the host compiler when calling nvcc_wrapper, this just
+  # works.  Both NVCC and nvcc_wrapper only recognize '-std=c++11' which means
+  # that we can only use host compilers for CUDA builds that use those flags.
+  # It also means that extensions (gnu++11) can't be turned on for CUDA builds.
+
+  # Check if we can use compile features.
+  if(NOT KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
+    if(CMAKE_CXX_COMPILER_ID STREQUAL Clang)
+      if(NOT CMAKE_VERSION VERSION_LESS 3.1)
+        set(INTERNAL_USE_COMPILE_FEATURES ON)
+      endif()
+    elseif(CMAKE_CXX_COMPILER_ID STREQUAL AppleClang OR CMAKE_CXX_COMPILER_ID STREQUAL GNU)
+      if(NOT CMAKE_VERSION VERSION_LESS 3.2)
+        set(INTERNAL_USE_COMPILE_FEATURES ON)
+      endif()
+    elseif(CMAKE_CXX_COMPILER_ID STREQUAL Intel)
+      if(NOT CMAKE_VERSION VERSION_LESS 3.6)
+        set(INTERNAL_USE_COMPILE_FEATURES ON)
+      endif()
+    endif()
+  endif()
+
+  if(INTERNAL_USE_COMPILE_FEATURES)
+    # Use the compile features aspect of CMake to transitively cause C++ flags
+    # to populate to user code.
+
+    # I'm using a hack by requiring features that I know force the lowest version
+    # of the compilers we want to support.  Clang 3.3 and later support all of
+    # the C++11 standard.  With CMake 3.8 and higher, we could switch to using
+    # cxx_std_11.
+    set(KOKKOS_CXX11_FEATURES
+        cxx_nonstatic_member_init # Forces GCC 4.7 or later and Intel 14.0 or later.
+        PARENT_SCOPE
+       )
+  else()
+    # CXX compile features are not yet implemented for this combination of
+    # compiler and version of CMake.
+
+    if(CMAKE_CXX_COMPILER_ID STREQUAL AppleClang)
+      # Versions of CMAKE before 3.2 don't support CXX_STANDARD or C++ compile
+      # features for the AppleClang compiler.  Set compiler flags transitively
+      # here such that they trickle down to a call to target_compile_options().
+
+      # The following two blocks of code were copied from
+      # /Modules/Compiler/AppleClang-CXX.cmake from CMake 3.7.2 and then
+      # modified.
+      if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 4.0)
+        set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-std=c++11")
+        set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-std=gnu++11")
+      endif()
+
+      if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 6.1)
+        set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++14")
+        set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=gnu++14")
+      elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 5.1)
+        # AppleClang 5.0 knows this flag, but does not set a __cplusplus macro
+        # greater than 201103L.
+        set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++1y")
+        set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=gnu++1y")
+      endif()
+    elseif(CMAKE_CXX_COMPILER_ID STREQUAL Intel)
+      # Versions of CMAKE before 3.6 don't support CXX_STANDARD or C++ compile
+      # features for the Intel compiler.  Set compiler flags transitively here
+      # such that they trickle down to a call to target_compile_options().
+
+      # The following three blocks of code were copied from
+      # /Modules/Compiler/Intel-CXX.cmake from CMake 3.7.2 and then modified.
+      if("x${CMAKE_CXX_SIMULATE_ID}" STREQUAL "xMSVC")
+        set(_std -Qstd)
+        set(_ext c++)
+      else()
+        set(_std -std)
+        set(_ext gnu++)
+      endif()
+
+      if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 15.0.2)
+        set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "${_std}=c++14")
+        # TODO: There is no gnu++14 value supported; figure out what to do.
+        set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "${_std}=c++14")
+      elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 15.0.0)
+        set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "${_std}=c++1y")
+        # TODO: There is no gnu++14 value supported; figure out what to do.
+        set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "${_std}=c++1y")
+      endif()
+
+      if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 13.0)
+        set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "${_std}=c++11")
+        set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "${_std}=${_ext}11")
+      elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 12.1)
+        set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "${_std}=c++0x")
+        set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "${_std}=${_ext}0x")
+      endif()
+    elseif(CMAKE_CXX_COMPILER_ID STREQUAL Cray)
+      # CMAKE doesn't support CXX_STANDARD or C++ compile features for the Cray
+      # compiler.  Set compiler options transitively here such that they trickle
+      # down to a call to target_compile_options().
+      set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-hstd=c++11")
+      set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-hstd=c++11")
+      set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-hstd=c++11")
+      set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-hstd=c++11")
+    elseif(CMAKE_CXX_COMPILER_ID STREQUAL PGI)
+      # CMAKE doesn't support CXX_STANDARD or C++ compile features for the PGI
+      # compiler.  Set compiler options transitively here such that they trickle
+      # down to a call to target_compile_options().
+      set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "--c++11")
+      set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "--c++11")
+      set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "--c++11")
+      set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "--c++11")
+    elseif(CMAKE_CXX_COMPILER_ID STREQUAL XL)
+      # CMAKE doesn't support CXX_STANDARD or C++ compile features for the XL
+      # compiler.  Set compiler options transitively here such that they trickle
+      # down to a call to target_compile_options().
+      set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-std=c++11")
+      set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-std=c++11")
+      set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++11")
+      set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=c++11")
+    else()
+      # Assume GNU.  CMAKE_CXX_STANDARD is handled correctly by CMake 3.1 and
+      # above for this compiler.  If the user explicitly requests a C++
+      # standard, CMake takes care of it.  If not, transitively require C++11.
+      if(NOT CMAKE_CXX_STANDARD)
+        set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION ${CMAKE_CXX11_STANDARD_COMPILE_OPTION})
+        set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION ${CMAKE_CXX11_EXTENSION_COMPILE_OPTION})
+      endif()
+    endif()
+
+    # Set the C++ standard info for Kokkos respecting user set values for
+    # CMAKE_CXX_STANDARD and CMAKE_CXX_EXTENSIONS.
+    if(CMAKE_CXX_STANDARD EQUAL 14)
+      if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL OFF)
+        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX14_STANDARD_COMPILE_OPTION})
+      else()
+        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX14_EXTENSION_COMPILE_OPTION})
+      endif()
+    elseif(CMAKE_CXX_STANDARD EQUAL 11)
+      if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL OFF)
+        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_STANDARD_COMPILE_OPTION})
+      else()
+        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_EXTENSION_COMPILE_OPTION})
+      endif()
+    else()
+      # The user didn't explicitly request a standard, transitively require
+      # C++11 respecting CMAKE_CXX_EXTENSIONS.
+      if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL OFF)
+        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_STANDARD_COMPILE_OPTION})
+      else()
+        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_EXTENSION_COMPILE_OPTION})
+      endif()
+    endif()
+
+    set(KOKKOS_CXX_FLAGS ${INTERNAL_CXX_FLAGS} PARENT_SCOPE)
+  endif()
+endfunction()
+
+########################## COMPILER AND FEATURE CHECKS #########################
+
+# TODO: We are assuming that nvcc_wrapper is using g++ as the host compiler.
+#       Should we allow the user the option to change this?  The host compiler
+#       for nvcc_wrapper can be set via the NVCC_WRAPPER_DEFAULT_COMPILER
+#       environment variable or by passing a different host compiler with the
+#       -ccbin flag.
+
+# TODO: Fully add CUDA support for Clang.
+set_kokkos_cxx_compiler()
+
+set_kokkos_compiler_standard()
+
+######################### INITIALIZE INTERNAL VARIABLES ########################
+
+# Add Kokkos' modules to CMake's module path.
+set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} "${Kokkos_SOURCE_DIR}/cmake/Modules/")
+
+# Start with all global variables set to false.  This guarantees correct
+# results with changes and multiple configures.
+set(KOKKOS_HAVE_CUDA OFF CACHE INTERNAL "")
+set(KOKKOS_USE_CUDA_UVM OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_CUDA_RDC OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_CUDA_LAMBDA OFF CACHE INTERNAL "")
+set(KOKKOS_CUDA_CLANG_WORKAROUND OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_OPENMP OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_PTHREAD OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_QTHREADS OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_SERIAL OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_HWLOC OFF CACHE INTERNAL "")
+set(KOKKOS_ENABLE_HBWSPACE OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_DEBUG OFF CACHE INTERNAL "")
+set(KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK OFF CACHE INTERNAL "")
+set(KOKKOS_ENABLE_ISA_X86_64 OFF CACHE INTERNAL "")
+set(KOKKOS_ENABLE_ISA_KNC OFF CACHE INTERNAL "")
+set(KOKKOS_ENABLE_ISA_POWERPCLE OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_ARMV80 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_ARMV81 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_ARMV8_THUNDERX OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_AVX OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_AVX2 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_AVX512MIC OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_AVX512XEON OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_KNC OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_POWER8 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_POWER9 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_KEPLER OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_KEPLER30 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_KEPLER32 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_KEPLER35 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_KEPLER37 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_MAXWELL OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_MAXWELL50 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_MAXWELL52 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_MAXWELL53 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_PASCAL OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_PASCAL60 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_PASCAL61 OFF CACHE INTERNAL "")
+
+############################## SET BACKEND OPTIONS #############################
+
+# Make sure at least one backend is selected.
+if(NOT KOKKOS_ENABLE_CUDA AND NOT KOKKOS_ENABLE_OPENMP AND NOT KOKKOS_ENABLE_PTHREAD AND NOT KOKKOS_ENABLE_QTHREADS AND NOT KOKKOS_ENABLE_SERIAL)
+  message(FATAL_ERROR "Must set one of KOKKOS_ENABLE_CUDA, KOKKOS_ENABLE_OPENMP, KOKKOS_ENABLE_PTHREAD, KOKKOS_ENABLE_QTHREADS, or KOKKOS_ENABLE_SERIAL")
+endif()
+
+# Only one of OpenMP, Pthreads, and Qthreads can be set.
+set(KOKKOS_MESSAGE_TEXT "Only one of KOKKOS_ENABLE_OPENMP, KOKKOS_ENABLE_PTHREAD, and KOKKOS_ENABLE_QTHREADS can be selected")
+if(KOKKOS_ENABLE_OPENMP AND KOKKOS_ENABLE_PTHREAD)
+  message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+elseif(KOKKOS_ENABLE_OPENMP AND KOKKOS_ENABLE_QTHREADS)
+  message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+elseif(KOKKOS_ENABLE_PTHREAD AND KOKKOS_ENABLE_QTHREADS)
+  message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+endif()
+
+# Get source files.
+file(GLOB KOKKOS_CORE_SRCS core/src/impl/*.cpp)
+file(GLOB KOKKOS_CONTAINERS_SRCS containers/src/impl/*.cpp)
+
+# Set options if using CUDA backend.
+if(KOKKOS_ENABLE_CUDA)
+  if(KOKKOS_CUDA_DIR)
+    set(CUDA_TOOLKIT_ROOT_DIR ${KOKKOS_CUDA_DIR})
+  endif()
+
+  find_package(CUDA)
+
+  if(NOT CUDA_FOUND)
+    if(KOKKOS_CUDA_DIR)
+      message(FATAL_ERROR "Couldn't find CUDA in default locations, and KOKKOS_CUDA_DIR points to an invalid installation.")
+    else()
+      message(FATAL_ERROR "Couldn't find CUDA in default locations.  Set KOKKOS_CUDA_DIR.")
+    endif()
+  endif()
+
+  list(APPEND KOKKOS_INCLUDE_DIRS ${CUDA_INCLUDE_DIRS})
+  list(APPEND KOKKOS_LD_FLAGS -L${CUDA_TOOLKIT_ROOT_DIR}/lib64)
+  list(APPEND KOKKOS_LIBS cudart cuda)
+
+  set(KOKKOS_HAVE_CUDA ON CACHE INTERNAL "")
+  file(GLOB KOKKOS_CUDA_SRCS core/src/Cuda/*.cpp)
+  list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_CUDA_SRCS})
+
+  # Set CUDA UVM if requested.
+  if(KOKKOS_ENABLE_CUDA_UVM)
+    set(KOKKOS_USE_CUDA_UVM ON CACHE INTERNAL "")
+  endif()
+
+  # Set CUDA relocatable device code if requested.
+  if(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE)
+    set(KOKKOS_HAVE_CUDA_RDC ON CACHE INTERNAL "")
+    list(APPEND KOKKOS_CXX_FLAGS --relocatable-device-code=true)
+    list(APPEND KOKKOS_LD_FLAGS --relocatable-device-code=true)
+  endif()
+
+  # Set CUDA lambda if requested.
+  if(KOKKOS_ENABLE_CUDA_LAMBDA)
+    set(KOKKOS_HAVE_CUDA_LAMBDA ON CACHE INTERNAL "")
+
+    if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
+      if(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 7.5)
+        message(FATAL_ERROR "CUDA lambda support requires CUDA 7.5 or higher.  Disable it or use a 7.5 or later compiler.")
+      else()
+        list(APPEND KOKKOS_CXX_FLAGS -expt-extended-lambda)
+      endif()
+    endif()
+  endif()
+
+  # Set Clang specific options.
+  if(KOKKOS_CXX_COMPILER_ID STREQUAL Clang)
+    list(APPEND KOKKOS_CXX_FLAGS --cuda-path=${CUDA_TOOLKIT_ROOT_DIR})
+
+    set(KOKKOS_CUDA_CLANG_WORKAROUND ON CACHE INTERNAL "")
+
+    # Force CUDA_LDG_INTRINSIC on when using Clang.
+    set(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC ON CACHE BOOL "Enable CUDA LDG." FORCE)
+  endif()
+endif()
+
+# Set options if using OpenMP backend.
+if(KOKKOS_ENABLE_OPENMP)
+  find_package(OpenMP REQUIRED)
+
+  if(OPENMP_FOUND)
+    if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
+      list(APPEND KOKKOS_CXX_FLAGS -Xcompiler)
+    endif()
+
+    list(APPEND KOKKOS_CXX_FLAGS ${OpenMP_CXX_FLAGS})
+    list(APPEND KOKKOS_LD_FLAGS ${OpenMP_CXX_FLAGS})
+  endif()
+
+  set(KOKKOS_HAVE_OPENMP ON CACHE INTERNAL "")
+  file(GLOB KOKKOS_OPENMP_SRCS core/src/OpenMP/*.cpp)
+  list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_OPENMP_SRCS})
+endif()
+
+# Set options if using Pthreads backend.
+if(KOKKOS_ENABLE_PTHREAD)
+  find_package(Threads REQUIRED)
+
+  list(APPEND KOKKOS_LIBS Threads::Threads)
+
+  set(KOKKOS_HAVE_PTHREAD ON CACHE INTERNAL "")
+  file(GLOB KOKKOS_PTHREAD_SRCS core/src/Threads/*.cpp)
+  list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_PTHREAD_SRCS})
+endif()
+
+# Set options if using Qthreads backend.
+if(KOKKOS_ENABLE_QTHREADS)
+  if(KOKKOS_QTHREADS_DIR)
+    list(APPEND CMAKE_PREFIX_PATH ${KOKKOS_QTHREADS_DIR})
+  endif()
+
+  find_package(Qthreads)
+
+  if(NOT QTHREADS_FOUND)
+    if(KOKKOS_QTHREADS_DIR)
+      message(FATAL_ERROR "Couldn't find Qthreads in default locations, and KOKKOS_QTHREADS_DIR points to an invalid installation.")
+    else()
+      message(FATAL_ERROR "Couldn't find Qthreads in default locations.  Set KOKKOS_QTHREADS_DIR.")
+    endif()
+  endif()
+
+  list(APPEND KOKKOS_INCLUDE_DIRS ${QTHREADS_INCLUDE_DIR})
+  list(APPEND KOKKOS_LIBS ${QTHREADS_LIBRARIES})
+
+  set(KOKKOS_HAVE_QTHREADS ON CACHE INTERNAL "")
+  file(GLOB KOKKOS_QTHREADS_SRCS core/src/Threads/*.cpp)
+  list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_QTHREADS_SRCS})
+
+  if(KOKKOS_QTHREADS_DIR)
+    list(REMOVE_AT CMAKE_PREFIX_PATH -1)
+  endif()
+endif()
+
+# Set options if using Serial backend.
+if(KOKKOS_ENABLE_SERIAL)
+  set(KOKKOS_HAVE_SERIAL ON CACHE INTERNAL "")
+else()
+  # Remove serial source files.
+  list(REMOVE_ITEM KOKKOS_CORE_SRCS
+       "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_Serial.cpp"
+       "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_Serial_Task.cpp")
+endif()
+
+########################### SET ARCHITECTURE OPTIONS ###########################
+
+# Make sure the host architecture option is valid.  Need to verify in case user
+# passes the option via the command line.
+list(FIND KOKKOS_HOST_ARCH_LIST "${KOKKOS_HOST_ARCH}" KOKKOS_VALID_HOST_ARCH)
+if(KOKKOS_VALID_HOST_ARCH EQUAL -1)
+  set(KOKKOS_ARCH_TEXT "\n    ${KOKKOS_HOST_ARCH_LIST}")
+  string(REPLACE ";" "\n    " KOKKOS_ARCH_TEXT "${KOKKOS_ARCH_TEXT}")
+  set(KOKKOS_MESSAGE_TEXT "Invalid architecture for KOKKOS_HOST_ARCH: '${KOKKOS_HOST_ARCH}'")
+  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n  Choices:${KOKKOS_ARCH_TEXT}\n")
+  message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+endif()
+
+# Make sure the GPU architecture option is valid.  Need to verify in case user
+# passes the option via the command line.
+list(FIND KOKKOS_GPU_ARCH_LIST "${KOKKOS_GPU_ARCH}" KOKKOS_VALID_GPU_ARCH)
+if(KOKKOS_VALID_GPU_ARCH EQUAL -1)
+  set(KOKKOS_ARCH_TEXT "\n    ${KOKKOS_GPU_ARCH_LIST}")
+  string(REPLACE ";" "\n    " KOKKOS_ARCH_TEXT "${KOKKOS_ARCH_TEXT}")
+  set(KOKKOS_MESSAGE_TEXT "Invalid architecture for KOKKOS_GPU_ARCH: '${KOKKOS_GPU_ARCH}'")
+  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n  Choices:${KOKKOS_ARCH_TEXT}\n")
+  message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+endif()
+
+# Decide what ISA level we are able to support.
+if(KOKKOS_HOST_ARCH STREQUAL SNB OR KOKKOS_HOST_ARCH STREQUAL HSW OR KOKKOS_HOST_ARCH STREQUAL BDW OR
+   KOKKOS_HOST_ARCH STREQUAL SKX OR KOKKOS_HOST_ARCH STREQUAL KNL)
+  set(KOKKOS_ENABLE_ISA_X86_64 ON CACHE INTERNAL "")
+endif()
+
+if(KOKKOS_HOST_ARCH STREQUAL KNC)
+  set(KOKKOS_ENABLE_ISA_KNC ON CACHE INTERNAL "")
+endif()
+
+if(KOKKOS_HOST_ARCH STREQUAL Power8 OR KOKKOS_HOST_ARCH STREQUAL Power9)
+  set(KOKKOS_ENABLE_ISA_POWERPCLE ON CACHE INTERNAL "")
+endif()
+
+# Add host architecture options.
+if(KOKKOS_HOST_ARCH STREQUAL ARMv80)
+  set(KOKKOS_ARCH_ARMV80 ON CACHE INTERNAL "")
+
+  if(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
+  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+  else()
+    list(APPEND KOKKOS_CXX_FLAGS -march=armv8-a)
+    list(APPEND KOKKOS_LD_FLAGS -march=armv8-a)
+  endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL ARMv81)
+  set(KOKKOS_ARCH_ARMV81 ON CACHE INTERNAL "")
+
+  if(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
+  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+  else()
+    list(APPEND KOKKOS_CXX_FLAGS -march=armv8.1-a)
+    list(APPEND KOKKOS_LD_FLAGS -march=armv8.1-a)
+  endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL ARMv8-ThunderX)
+  set(KOKKOS_ARCH_ARMV80 ON CACHE INTERNAL "")
+  set(KOKKOS_ARCH_ARMV8_THUNDERX ON CACHE INTERNAL "")
+
+  if(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
+  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+  else()
+    list(APPEND KOKKOS_CXX_FLAGS -march=armv8-a -mtune=thunderx)
+    list(APPEND KOKKOS_LD_FLAGS -march=armv8-a -mtune=thunderx)
+  endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL SNB OR KOKKOS_HOST_ARCH STREQUAL AMDAVX)
+  set(KOKKOS_ARCH_AVX ON CACHE INTERNAL "")
+
+  if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel)
+    list(APPEND KOKKOS_CXX_FLAGS -mavx)
+    list(APPEND KOKKOS_LD_FLAGS -mavx)
+  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
+  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+    list(APPEND KOKKOS_CXX_FLAGS -tp=sandybridge)
+    list(APPEND KOKKOS_LD_FLAGS -tp=sandybridge)
+  else()
+    list(APPEND KOKKOS_CXX_FLAGS -mavx)
+    list(APPEND KOKKOS_LD_FLAGS -mavx)
+  endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL HSW OR KOKKOS_HOST_ARCH STREQUAL BDW)
+  set(KOKKOS_ARCH_AVX2 ON CACHE INTERNAL "")
+
+  if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel)
+    list(APPEND KOKKOS_CXX_FLAGS -xCORE-AVX2)
+    list(APPEND KOKKOS_LD_FLAGS -xCORE-AVX2)
+  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
+  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+    list(APPEND KOKKOS_CXX_FLAGS -tp=haswell)
+    list(APPEND KOKKOS_LD_FLAGS -tp=haswell)
+  else()
+    list(APPEND KOKKOS_CXX_FLAGS -march=core-avx2 -mtune=core-avx2)
+    list(APPEND KOKKOS_LD_FLAGS -march=core-avx2 -mtune=core-avx2)
+  endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL KNL)
+  set(KOKKOS_ARCH_AVX512MIC ON CACHE INTERNAL "")
+
+  if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel)
+    list(APPEND KOKKOS_CXX_FLAGS -xMIC-AVX512)
+    list(APPEND KOKKOS_LD_FLAGS -xMIC-AVX512)
+  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
+  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+  else()
+    list(APPEND KOKKOS_CXX_FLAGS -march=knl)
+    list(APPEND KOKKOS_LD_FLAGS -march=knl)
+  endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL SKX)
+  set(KOKKOS_ARCH_AVX512XEON ON CACHE INTERNAL "")
+
+  if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel)
+    list(APPEND KOKKOS_CXX_FLAGS -xCORE-AVX512)
+    list(APPEND KOKKOS_LD_FLAGS -xCORE-AVX512)
+  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
+  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+  else()
+    list(APPEND KOKKOS_CXX_FLAGS -march=skylake-avx512)
+    list(APPEND KOKKOS_LD_FLAGS -march=skylake-avx512)
+  endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL KNC)
+  set(KOKKOS_ARCH_KNC ON CACHE INTERNAL "")
+  list(APPEND KOKKOS_CXX_FLAGS -mmic)
+  list(APPEND KOKKOS_LD_FLAGS -mmic)
+elseif(KOKKOS_HOST_ARCH STREQUAL Power8)
+  set(KOKKOS_ARCH_POWER8 ON CACHE INTERNAL "")
+
+  if(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+  else()
+    list(APPEND KOKKOS_CXX_FLAGS -mcpu=power8 -mtune=power8)
+    list(APPEND KOKKOS_LD_FLAGS -mcpu=power8 -mtune=power8)
+  endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL Power9)
+  set(KOKKOS_ARCH_POWER9 ON CACHE INTERNAL "")
+
+  if(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+  else()
+    list(APPEND KOKKOS_CXX_FLAGS -mcpu=power9 -mtune=power9)
+    list(APPEND KOKKOS_LD_FLAGS -mcpu=power9 -mtune=power9)
+  endif()
+endif()
+
+# Add GPU architecture options.
+if(KOKKOS_ENABLE_CUDA)
+  if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
+    set(KOKKOS_GPU_ARCH_FLAG -arch)
+  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Clang)
+    list(APPEND KOKKOS_CXX_FLAGS -x cuda)
+    set(KOKKOS_GPU_ARCH_FLAG --cuda-gpu-arch)
+  endif()
+
+  if(KOKKOS_GPU_ARCH STREQUAL Kepler30)
+    set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "")
+    set(KOKKOS_ARCH_KEPLER30 ON CACHE INTERNAL "")
+    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_30)
+  elseif(KOKKOS_GPU_ARCH STREQUAL Kepler32)
+    set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "")
+    set(KOKKOS_ARCH_KEPLER32 ON CACHE INTERNAL "")
+    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_32)
+  elseif(KOKKOS_GPU_ARCH STREQUAL Kepler35 OR KOKKOS_GPU_ARCH STREQUAL Kepler)
+    set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "")
+    set(KOKKOS_ARCH_KEPLER35 ON CACHE INTERNAL "")
+    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_35)
+  elseif(KOKKOS_GPU_ARCH STREQUAL Kepler37)
+    set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "")
+    set(KOKKOS_ARCH_KEPLER37 ON CACHE INTERNAL "")
+    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_37)
+  elseif(KOKKOS_GPU_ARCH STREQUAL Maxwell50 OR KOKKOS_GPU_ARCH STREQUAL Maxwell)
+    set(KOKKOS_ARCH_MAXWELL ON CACHE INTERNAL "")
+    set(KOKKOS_ARCH_MAXWELL50 ON CACHE INTERNAL "")
+    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_50)
+  elseif(KOKKOS_GPU_ARCH STREQUAL Maxwell52)
+    set(KOKKOS_ARCH_MAXWELL ON CACHE INTERNAL "")
+    set(KOKKOS_ARCH_MAXWELL52 ON CACHE INTERNAL "")
+    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_52)
+  elseif(KOKKOS_GPU_ARCH STREQUAL Maxwell53)
+    set(KOKKOS_ARCH_MAXWELL ON CACHE INTERNAL "")
+    set(KOKKOS_ARCH_MAXWELL53 ON CACHE INTERNAL "")
+    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_53)
+  elseif(KOKKOS_GPU_ARCH STREQUAL Pascal60)
+    set(KOKKOS_ARCH_PASCAL ON CACHE INTERNAL "")
+    set(KOKKOS_ARCH_PASCAL60 ON CACHE INTERNAL "")
+    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_60)
+  elseif(KOKKOS_GPU_ARCH STREQUAL Pascal61)
+    set(KOKKOS_ARCH_PASCAL ON CACHE INTERNAL "")
+    set(KOKKOS_ARCH_PASCAL61 ON CACHE INTERNAL "")
+    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_61)
+  endif()
+
+  if(NOT KOKKOS_GPU_ARCH STREQUAL None)
+    list(APPEND KOKKOS_CXX_FLAGS ${KOKKOS_GPU_ARCH_FLAG})
+
+    if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
+      list(APPEND KOKKOS_LD_FLAGS ${KOKKOS_GPU_ARCH_FLAG})
+    endif()
+  endif()
+endif()
+
+############################### SET OTHER OPTIONS ##############################
+
+# Set options if using hwloc.
+if(KOKKOS_ENABLE_HWLOC)
+  if(KOKKOS_HWLOC_DIR)
+    list(APPEND CMAKE_PREFIX_PATH ${KOKKOS_HWLOC_DIR})
+  endif()
+
+  find_package(HWLOC)
+
+  if(NOT HWLOC_FOUND)
+    if(KOKKOS_HWLOC_DIR)
+      message(FATAL_ERROR "Couldn't find HWLOC in default locations, and KOKKOS_HWLOC_DIR points to an invalid installation.")
+    else()
+      message(FATAL_ERROR "Couldn't find HWLOC in default locations.  Set KOKKOS_HWLOC_DIR.")
+    endif()
+  endif()
+
+  list(APPEND KOKKOS_INCLUDE_DIRS ${HWLOC_INCLUDE_DIR})
+  list(APPEND KOKKOS_LIBS ${HWLOC_LIBRARIES})
+
+  set(KOKKOS_HAVE_HWLOC ON CACHE INTERNAL "")
+
+  if(KOKKOS_HWLOC_DIR)
+    list(REMOVE_AT CMAKE_PREFIX_PATH -1)
+  endif()
+endif()
+
+# Set options if using memkind.
+if(KOKKOS_ENABLE_MEMKIND)
+  if(KOKKOS_MEMKIND_DIR)
+    list(APPEND CMAKE_PREFIX_PATH ${KOKKOS_MEMKIND_DIR})
+  endif()
+
+  find_package(Memkind)
+
+  if(NOT MEMKIND_FOUND)
+    if(KOKKOS_MEMKIND_DIR)
+      message(FATAL_ERROR "Couldn't find Memkind in default locations, and KOKKOS_MEMKIND_DIR points to an invalid installation.")
+    else()
+      message(FATAL_ERROR "Couldn't find Memkind in default locations.  Set KOKKOS_MEMKIND_DIR.")
+    endif()
+  endif()
+
+  set(KOKKOS_ENABLE_HBWSPACE ON CACHE INTERNAL "")
+  list(APPEND KOKKOS_INCLUDE_DIRS ${MEMKIND_INCLUDE_DIR})
+  list(APPEND KOKKOS_LIBS ${MEMKIND_LIBRARIES})
+
+  if(KOKKOS_MEMKIND_DIR)
+    list(REMOVE_AT CMAKE_PREFIX_PATH -1)
+  endif()
+else()
+  # Remove HBW source file.
+  list(REMOVE_ITEM KOKKOS_CORE_SRCS
+       "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_HBWSpace.cpp")
+endif()
+
+# Set options if using librt.
+if(KOKKOS_ENABLE_LIBRT)
+  list(APPEND KOKKOS_LIBS rt)
+endif()
+
+# Set debugging if requested.
+if(KOKKOS_DEBUG)
+  set(KOKKOS_HAVE_DEBUG ON CACHE INTERNAL "")
+  set(KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ON CACHE INTERNAL "")
+
+  if(KOKKOS_CXX_COVIDIA)
+    list(APPEND KOKKOS_CXX_FLAGS -lineinfo)
+  endif()
+
+  list(APPEND KOKKOS_CXX_FLAGS -g)
+  list(APPEND KOKKOS_LD_FLAGS -g)
+endif()
+
+# Set profiling if requested.
+if(KOKKOS_ENABLE_PROFILING)
+  list(APPEND KOKKOS_LIBS dl)
+else()
+  # Remove profiling source file.
+  list(REMOVE_ITEM KOKKOS_CORE_SRCS
+       "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_Profiling_Interface.cpp")
+endif()
+
+# Use GCC toolchain with Clang.
+if(KOKKOS_CXX_COMPILER_ID STREQUAL Clang AND NOT APPLE)
+  find_program(KOKKOS_GCC_PATH g++)
+  if(NOT KOKKOS_GCC_PATH)
+    message(FATAL_ERROR "Can't find GCC path to get toolchain for Clang.")
+  endif()
+  string(REPLACE "/bin/g++" "" KOKKOS_GCC_PATH ${KOKKOS_GCC_PATH})
+
+  list(APPEND KOKKOS_CXX_FLAGS --gcc-toolchain=${KOKKOS_GCC_PATH})
+  list(APPEND KOKKOS_LD_FLAGS --gcc-toolchain=${KOKKOS_GCC_PATH})
+endif()
+
+############################ Detect if submodule ###############################
+#
+# With thanks to StackOverflow:  
+#      http://stackoverflow.com/questions/25199677/how-to-detect-if-current-scope-has-a-parent-in-cmake
+#
+get_directory_property(HAS_PARENT PARENT_DIRECTORY)
+if(HAS_PARENT)
+  message(STATUS "Submodule build")
+  SET(KOKKOS_HEADER_DIR "include/kokkos")
+else()
+  message(STATUS "Standalone build")
+  SET(KOKKOS_HEADER_DIR "include")
+endif()
+
+############################ PRINT CONFIGURE STATUS ############################
+
+message(STATUS "")
+message(STATUS "****************** Kokkos Settings ******************")
+message(STATUS "Execution Spaces")
+
+if(KOKKOS_ENABLE_CUDA)
+  message(STATUS "  Device Parallel: Cuda")
+else()
+  message(STATUS "  Device Parallel: None")
+endif()
+
+if(KOKKOS_ENABLE_OPENMP)
+  message(STATUS "    Host Parallel: OpenMP")
+elseif(KOKKOS_ENABLE_PTHREAD)
+  message(STATUS "    Host Parallel: Pthread")
+elseif(KOKKOS_ENABLE_QTHREADS)
+  message(STATUS "    Host Parallel: Qthreads")
+else()
+  message(STATUS "    Host Parallel: None")
+endif()
+
+if(KOKKOS_ENABLE_SERIAL)
+  message(STATUS "      Host Serial: Serial")
+else()
+  message(STATUS "      Host Serial: None")
+endif()
+
+message(STATUS "")
+message(STATUS "Architectures")
+message(STATUS "    Host Architecture: ${KOKKOS_HOST_ARCH}")
+message(STATUS "  Device Architecture: ${KOKKOS_GPU_ARCH}")
+
+message(STATUS "")
+message(STATUS "Enabled options")
+
+if(KOKKOS_SEPARATE_LIBS)
+  message(STATUS "  KOKKOS_SEPARATE_LIBS")
+endif()
+
+if(KOKKOS_ENABLE_HWLOC)
+  message(STATUS "  KOKKOS_ENABLE_HWLOC")
+endif()
+
+if(KOKKOS_ENABLE_MEMKIND)
+  message(STATUS "  KOKKOS_ENABLE_MEMKIND")
+endif()
+
+if(KOKKOS_DEBUG)
+  message(STATUS "  KOKKOS_DEBUG")
+endif()
+
+if(KOKKOS_ENABLE_PROFILING)
+  message(STATUS "  KOKKOS_ENABLE_PROFILING")
+endif()
+
+if(KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION)
+  message(STATUS "  KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION")
+endif()
+
+if(KOKKOS_ENABLE_CUDA)
+  if(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC)
+    message(STATUS "  KOKKOS_ENABLE_CUDA_LDG_INTRINSIC")
+  endif()
+
+  if(KOKKOS_ENABLE_CUDA_UVM)
+    message(STATUS "  KOKKOS_ENABLE_CUDA_UVM")
+  endif()
+
+  if(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE)
+    message(STATUS "  KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE")
+  endif()
+
+  if(KOKKOS_ENABLE_CUDA_LAMBDA)
+    message(STATUS "  KOKKOS_ENABLE_CUDA_LAMBDA")
+  endif()
+
+  if(KOKKOS_CUDA_DIR)
+    message(STATUS "  KOKKOS_CUDA_DIR: ${KOKKOS_CUDA_DIR}")
+  endif()
+endif()
+
+if(KOKKOS_QTHREADS_DIR)
+  message(STATUS "  KOKKOS_QTHREADS_DIR: ${KOKKOS_QTHREADS_DIR}")
+endif()
+
+if(KOKKOS_HWLOC_DIR)
+  message(STATUS "  KOKKOS_HWLOC_DIR: ${KOKKOS_HWLOC_DIR}")
+endif()
+
+if(KOKKOS_MEMKIND_DIR)
+  message(STATUS "  KOKKOS_MEMKIND_DIR: ${KOKKOS_MEMKIND_DIR}")
+endif()
+
+message(STATUS "*****************************************************")
+message(STATUS "")
+
+################################ SET UP PROJECT ################################
+
+configure_file(
+  ${Kokkos_SOURCE_DIR}/core/cmake/KokkosCore_config.h.in
+  ${Kokkos_BINARY_DIR}/KokkosCore_config.h
+)
+
+SET(INSTALL_LIB_DIR lib CACHE PATH "Installation directory for libraries")
+SET(INSTALL_BIN_DIR bin CACHE PATH "Installation directory for executables")
+SET(INSTALL_INCLUDE_DIR ${KOKKOS_HEADER_DIR} CACHE PATH
+  "Installation directory for header files")
+IF(WIN32 AND NOT CYGWIN)
+  SET(DEF_INSTALL_CMAKE_DIR CMake)
+ELSE()
+  SET(DEF_INSTALL_CMAKE_DIR lib/CMake/Kokkos)
+ENDIF()
+
+SET(INSTALL_CMAKE_DIR ${DEF_INSTALL_CMAKE_DIR} CACHE PATH
+    "Installation directory for CMake files")
+
+# Make relative paths absolute (needed later on)
+FOREACH(p LIB BIN INCLUDE CMAKE)
+  SET(var INSTALL_${p}_DIR)
+  IF(NOT IS_ABSOLUTE "${${var}}")
+    SET(${var} "${CMAKE_INSTALL_PREFIX}/${${var}}")
+  ENDIF()
+ENDFOREACH()
+
+# set up include-directories
+SET (Kokkos_INCLUDE_DIRS
+    ${Kokkos_SOURCE_DIR}/core/src
+    ${Kokkos_SOURCE_DIR}/containers/src
+    ${Kokkos_SOURCE_DIR}/algorithms/src
+    ${Kokkos_BINARY_DIR}  # to find KokkosCore_config.h
+)
+
+INCLUDE_DIRECTORIES(${Kokkos_INCLUDE_DIRS})
+
+IF(KOKKOS_SEPARATE_LIBS)
+  # kokkoscore
+  ADD_LIBRARY(
+    kokkoscore
+    ${KOKKOS_CORE_SRCS}
+  )
+
+  target_compile_options(
+    kokkoscore
+    PUBLIC ${KOKKOS_CXX_FLAGS}
+  )
+
+  target_compile_features(
+    kokkoscore
+    PUBLIC ${KOKKOS_CXX11_FEATURES}
+  )
+
+  # Install the kokkoscore library
+  INSTALL (TARGETS kokkoscore
+           ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin
+  )
+
+  # Install the kokkoscore headers
+  INSTALL (DIRECTORY
+           ${Kokkos_SOURCE_DIR}/core/src/
+           DESTINATION ${KOKKOS_HEADER_DIR} 
+           FILES_MATCHING PATTERN "*.hpp"
+  )
+
+  # Install KokkosCore_config.h header
+  INSTALL (FILES
+           ${Kokkos_BINARY_DIR}/KokkosCore_config.h
+           DESTINATION ${KOKKOS_HEADER_DIR}
+  )
+
+  TARGET_LINK_LIBRARIES(
+    kokkoscore
+    ${KOKKOS_LD_FLAGS}
+    ${KOKKOS_LIBS}
+  )
+
+  # kokkoscontainers
+  ADD_LIBRARY(
+    kokkoscontainers
+    ${KOKKOS_CONTAINERS_SRCS}
+  )
+
+  TARGET_LINK_LIBRARIES(
+    kokkoscontainers
+    kokkoscore
+  )
+
+  # Install the kokkocontainers library
+  INSTALL (TARGETS kokkoscontainers
+           ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin)
+
+  # Install the kokkoscontainers headers
+  INSTALL (DIRECTORY
+           ${Kokkos_SOURCE_DIR}/containers/src/
+           DESTINATION ${KOKKOS_HEADER_DIR} 
+           FILES_MATCHING PATTERN "*.hpp"
+  )
+
+  # kokkosalgorithms - Build as interface library since no source files.
+  ADD_LIBRARY(
+    kokkosalgorithms
+    INTERFACE
+  )
+
+  target_include_directories(
+    kokkosalgorithms
+    INTERFACE ${Kokkos_SOURCE_DIR}/algorithms/src
+  )
+
+  TARGET_LINK_LIBRARIES(
+    kokkosalgorithms
+    INTERFACE kokkoscore
+  )
+
+  # Install the kokkoalgorithms library
+  INSTALL (TARGETS kokkosalgorithms
+           ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin)
+
+  # Install the kokkosalgorithms headers
+  INSTALL (DIRECTORY
+           ${Kokkos_SOURCE_DIR}/algorithms/src/
+           DESTINATION ${KOKKOS_INSTALL_INDLUDE_DIR}
+           FILES_MATCHING PATTERN "*.hpp"
+  )
+
+  SET (Kokkos_LIBRARIES_NAMES kokkoscore kokkoscontainers kokkosalgorithms)
+
+ELSE()
+  # kokkos
+  ADD_LIBRARY(
+    kokkos
+    ${KOKKOS_CORE_SRCS}
+    ${KOKKOS_CONTAINERS_SRCS}
+  )
+
+  target_compile_options(
+    kokkos
+    PUBLIC ${KOKKOS_CXX_FLAGS}
+  )
+
+  target_compile_features(
+    kokkos
+    PUBLIC ${KOKKOS_CXX11_FEATURES}
+  )
+
+  TARGET_LINK_LIBRARIES(
+    kokkos
+    ${KOKKOS_LD_FLAGS}
+    ${KOKKOS_LIBS}
+  )
+
+  # Install the kokkos library
+  INSTALL (TARGETS kokkos
+           EXPORT KokkosTargets
+           ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin)
+
+
+  # Install the kokkos headers
+  INSTALL (DIRECTORY
+           EXPORT KokkosTargets
+           ${Kokkos_SOURCE_DIR}/core/src/
+           DESTINATION ${KOKKOS_HEADER_DIR}
+           FILES_MATCHING PATTERN "*.hpp"
+  )
+  INSTALL (DIRECTORY
+           EXPORT KokkosTargets
+           ${Kokkos_SOURCE_DIR}/containers/src/
+           DESTINATION ${KOKKOS_HEADER_DIR}
+           FILES_MATCHING PATTERN "*.hpp"
+  )
+  INSTALL (DIRECTORY
+           EXPORT KokkosTargets
+           ${Kokkos_SOURCE_DIR}/algorithms/src/
+           DESTINATION ${KOKKOS_HEADER_DIR}
+           FILES_MATCHING PATTERN "*.hpp"
+  )
+
+  INSTALL (FILES
+           ${Kokkos_BINARY_DIR}/KokkosCore_config.h
+           DESTINATION ${KOKKOS_HEADER_DIR}
+  )
+
+  include_directories(${Kokkos_BINARY_DIR})
+  include_directories(${Kokkos_SOURCE_DIR}/core/src)
+  include_directories(${Kokkos_SOURCE_DIR}/containers/src)
+  include_directories(${Kokkos_SOURCE_DIR}/algorithms/src)
+
+
+  SET (Kokkos_LIBRARIES_NAMES kokkos)
+
+endif()
+
+# Add all targets to the build-tree export set
+export(TARGETS ${Kokkos_LIBRARIES_NAMES}
+  FILE "${Kokkos_BINARY_DIR}/KokkosTargets.cmake")
+
+# Export the package for use from the build-tree
+# (this registers the build-tree with a global CMake-registry)
+export(PACKAGE Kokkos)
+
+# Create the KokkosConfig.cmake and KokkosConfigVersion files
+file(RELATIVE_PATH REL_INCLUDE_DIR "${INSTALL_CMAKE_DIR}"
+   "${INSTALL_INCLUDE_DIR}")
+# ... for the build tree
+set(CONF_INCLUDE_DIRS "${Kokkos_SOURCE_DIR}" "${Kokkos_BINARY_DIR}")
+configure_file(${Kokkos_SOURCE_DIR}/cmake/KokkosConfig.cmake.in
+  "${Kokkos_BINARY_DIR}/KokkosConfig.cmake" @ONLY)
+# ... for the install tree
+set(CONF_INCLUDE_DIRS "\${Kokkos_CMAKE_DIR}/${REL_INCLUDE_DIR}")
+configure_file(${Kokkos_SOURCE_DIR}/cmake/KokkosConfig.cmake.in
+  "${Kokkos_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/KokkosConfig.cmake" @ONLY)
+
+# Install the KokkosConfig.cmake and KokkosConfigVersion.cmake
+install(FILES
+  "${Kokkos_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/KokkosConfig.cmake"
+  DESTINATION "${INSTALL_CMAKE_DIR}")
+
+# Install the export set for use with the install-tree
+INSTALL(EXPORT KokkosTargets DESTINATION
+       "${INSTALL_CMAKE_DIR}")
diff -Naur lammps-19May17/lib/kokkos/config/kokkos-trilinos-integration-procedure.txt lammps-20Jun17/lib/kokkos/config/kokkos-trilinos-integration-procedure.txt
--- lammps-19May17/lib/kokkos/config/kokkos-trilinos-integration-procedure.txt	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/config/kokkos-trilinos-integration-procedure.txt	2017-06-15 09:50:15.051966000 -0600
@@ -60,34 +60,12 @@
 // -------------------------------------------------------------------------------- //
 
 Step 3:
-  3.1. Build and test Trilinos with 3 different configurations; a configure-all script is provided in Trilinos and should be modified to test each of the following 3 configurations with appropriate environment variable(s):
+  3.1. Build and test Trilinos with 4 different configurations; Run scripts for white and shepard are provided in kokkos/config/trilinos-integration
 
-      - GCC/4.7.2-OpenMP/Complex
-          Run tests with the following environment variable:
+         Usually its a good idea to run those script via nohup. 
+         You can run all four at the same time, use separate directories for each.
 
-            export OMP_NUM_THREADS=2
-
-
-      - Intel/15.0.2-Serial/NoComplex
-
-
-      - GCC/4.8.4/CUDA/7.5.18-Cuda/Serial/NoComplex
-          Run tests with the following environment variables:
-
-            export CUDA_LAUNCH_BLOCKING=1
-            export CUDA_MANAGED_FORCE_DEVICE_ALLOC=1
-
-
-        mkdir Build
-        cd Build
-        cp TRILINOS_PATH/sampleScripts/Sandia-SEMS/configure-all ./
-            ** Set the path to Trilinos appropriately within the configure-all script **
-        source $SEMS_MODULE_ROOT/utils/sems-modules-init.sh kokkos
-        source configure-all
-        make -k  (-k means "keep going" to get past build errors; -j12 can also be specified to build with 12 threads, for example)
-        ctest
-
-  3.2. Compare the failed test output to the test output on the dashboard ( testing.sandia.gov/cdash select Trilinos ); investigate and fix problems if new tests fail after the Kokkos snapshot
+  3.2. Compare the failed test output between the pristine and the updated runs; investigate and fix problems if new tests fail after the Kokkos snapshot
 
 // -------------------------------------------------------------------------------- //
 
@@ -134,7 +112,7 @@
          master: sha1
          develop: sha1
 
-       git push --follow-tags origin master
+   4.4. Do NOT push yet
 
 // -------------------------------------------------------------------------------- //
 
@@ -156,9 +134,15 @@
 
        python KOKKOS_PATH/config/snapshot.py KOKKOS_PATH TRILINOS_PATH/packages
        
-  5.3. Push the updated develop branch of Trilinos to Github - congratulations!!!
+  5.3. Run checkin-test to push to trilinos using the CI build modules (gcc/4.9.3)
 
-       (From Trilinos directory):
-       git push
+       The modules are listed in kokkos/config/trilinos-integration/checkin-test
+       Run checkin-test, forward dependencies and optional dependencies must be enabled
+       If push failed because someone else clearly broke something, push manually. 
+       If push failed for unclear reasons, investigate, fix, and potentially start over from step 2 after reseting your local kokkos/master branch
+
+Step 6: Push Kokkos to master
+      
+       git push --follow-tags origin master 
 
 // -------------------------------------------------------------------------------- //
diff -Naur lammps-19May17/lib/kokkos/config/kokkos_dev/config-core-all.sh lammps-20Jun17/lib/kokkos/config/kokkos_dev/config-core-all.sh
--- lammps-19May17/lib/kokkos/config/kokkos_dev/config-core-all.sh	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/config/kokkos_dev/config-core-all.sh	2017-06-15 09:50:15.051966000 -0600
@@ -13,7 +13,7 @@
 #  module load  cmake/2.8.11.2  gcc/4.8.3  cuda/6.5.14  nvcc-wrapper/gnu
 #
 # The 'nvcc-wrapper' module should load a script that matches
-# kokkos/config/nvcc_wrapper
+# kokkos/bin/nvcc_wrapper
 #
 #-----------------------------------------------------------------------------
 # Source and installation directories:
diff -Naur lammps-19May17/lib/kokkos/config/kokkos_dev/config-core-cuda-omp-hwloc.sh lammps-20Jun17/lib/kokkos/config/kokkos_dev/config-core-cuda-omp-hwloc.sh
--- lammps-19May17/lib/kokkos/config/kokkos_dev/config-core-cuda-omp-hwloc.sh	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/config/kokkos_dev/config-core-cuda-omp-hwloc.sh	2017-06-15 09:50:15.051966000 -0600
@@ -13,7 +13,7 @@
 #  module load  cmake/2.8.11.2  gcc/4.8.3  cuda/6.5.14  nvcc-wrapper/gnu
 #
 # The 'nvcc-wrapper' module should load a script that matches
-# kokkos/config/nvcc_wrapper
+# kokkos/bin/nvcc_wrapper
 #
 #-----------------------------------------------------------------------------
 # Source and installation directories:
diff -Naur lammps-19May17/lib/kokkos/config/kokkos_dev/config-core-cuda.sh lammps-20Jun17/lib/kokkos/config/kokkos_dev/config-core-cuda.sh
--- lammps-19May17/lib/kokkos/config/kokkos_dev/config-core-cuda.sh	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/config/kokkos_dev/config-core-cuda.sh	2017-06-15 09:50:15.051966000 -0600
@@ -13,7 +13,7 @@
 #  module load  cmake/2.8.11.2  gcc/4.8.3  cuda/6.5.14  nvcc-wrapper/gnu
 #
 # The 'nvcc-wrapper' module should load a script that matches
-# kokkos/config/nvcc_wrapper
+# kokkos/bin/nvcc_wrapper
 #
 #-----------------------------------------------------------------------------
 # Source and installation directories:
diff -Naur lammps-19May17/lib/kokkos/config/master_history.txt lammps-20Jun17/lib/kokkos/config/master_history.txt
--- lammps-19May17/lib/kokkos/config/master_history.txt	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/config/master_history.txt	2017-06-15 09:50:15.051966000 -0600
@@ -5,4 +5,5 @@
 tag:  2.02.01    date: 11:01:2016    master: 9c698c86    develop: b0072304
 tag:  2.02.07    date: 12:16:2016    master: 4b4cc4ba    develop: 382c0966
 tag:  2.02.15    date: 02:10:2017    master: 8c64cd93    develop: 28dea8b6
-tag:  2.03.00    date: 04:25:2017    master: 120d9ce7    develop: 015ba641 
+tag:  2.03.00    date: 04:25:2017    master: 120d9ce7    develop: 015ba641
+tag:  2.03.05    date: 05:27:2017    master: 36b92f43    develop: 79073186
diff -Naur lammps-19May17/lib/kokkos/config/snapshot.py lammps-20Jun17/lib/kokkos/config/snapshot.py
--- lammps-19May17/lib/kokkos/config/snapshot.py	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/config/snapshot.py	2017-06-15 09:50:15.051966000 -0600
@@ -27,7 +27,7 @@
 def parse_cmdline(description):
   parser = argparse.ArgumentParser(usage="snapshot.py [options] source destination", description=description)
 
-  parser.add_argument("-n", "--no-comit", action="store_false", dest="create_commit", default=True,
+  parser.add_argument("-n", "--no-commit", action="store_false", dest="create_commit", default=True,
                       help="Do not perform a commit or create a commit message.")
   parser.add_argument("-v", "--verbose", action="store_true", dest="verbose_mode", default=False,
                       help="Enable verbose mode.")
@@ -39,6 +39,8 @@
                       help="Type of repository of the source, use none to skip all repository operations.")
   parser.add_argument("--dest-repo", choices=["git","none"], default="",
                       help="Type of repository of the destination, use none to skip all repository operations.")
+  parser.add_argument("--small", action="store_true", dest="small_mode",
+                      help="Don't include tests and other extra files when copying.")
 
   parser.add_argument("source",      help="Source project to snapshot from.")
   parser.add_argument("destination", help="Destination to snapshot too.")
@@ -58,9 +60,9 @@
 
   options.source      = os.path.abspath(options.source)
   options.destination = os.path.abspath(options.destination)
-  
+
   if os.path.exists(options.source):
-    apparent_source_repo_type, source_root = deterimine_repo_type(options.source)
+    apparent_source_repo_type, source_root = determine_repo_type(options.source)
   else:
     raise RuntimeError("Could not find source directory of %s." % options.source)
   options.source_root = source_root
@@ -69,7 +71,7 @@
     print "Could not find destination directory of %s so it will be created." % options.destination
     os.makedirs(options.destination)
 
-  apparent_dest_repo_type, dest_root = deterimine_repo_type(options.destination)
+  apparent_dest_repo_type, dest_root = determine_repo_type(options.destination)
   options.dest_root = dest_root
 
   #error on svn repo types for now
@@ -111,7 +113,7 @@
     print "==== %s stderr ====" % cmd_str
     print proc_stderr
     print "==== %s stderr ====" % cmd_str
- 
+
   if ret_val != 0:
     raise RuntimeError("Command '%s' failed with error code %d. Error message:%s%s%sstdout:%s" % \
       (cmd_str, ret_val, os.linesep, proc_stderr, os.linesep, proc_stdout))
@@ -119,7 +121,7 @@
   return proc_stdout, proc_stderr
 #end run_cmd
 
-def deterimine_repo_type(location):
+def determine_repo_type(location):
   apparent_repo_type = "none"
 
   while location != "":
@@ -133,16 +135,32 @@
       location = location[:location.rfind(os.sep)]
 
   return apparent_repo_type, location
-
-#end deterimine_repo_type
+#end determine_repo_type
 
 def rsync(source, dest, options):
   rsync_cmd = ["rsync", "-ar", "--delete"]
   if options.debug_mode:
     rsync_cmd.append("-v")
 
+  if options.small_mode or options.source_repo == "git":
+    rsync_cmd.append("--delete-excluded")
+
+  if options.small_mode:
+    rsync_cmd.append("--include=config/master_history.txt")
+    rsync_cmd.append("--include=cmake/tpls")
+    rsync_cmd.append("--exclude=benchmarks/")
+    rsync_cmd.append("--exclude=config/*")
+    rsync_cmd.append("--exclude=doc/")
+    rsync_cmd.append("--exclude=example/")
+    rsync_cmd.append("--exclude=tpls/")
+    rsync_cmd.append("--exclude=HOW_TO_SNAPSHOT")
+    rsync_cmd.append("--exclude=unit_test")
+    rsync_cmd.append("--exclude=unit_tests")
+    rsync_cmd.append("--exclude=perf_test")
+    rsync_cmd.append("--exclude=performance_tests")
+
   if options.source_repo == "git":
-    rsync_cmd.append("--exclude=.git")
+    rsync_cmd.append("--exclude=.git*")
 
   rsync_cmd.append(options.source)
   rsync_cmd.append(options.destination)
@@ -171,28 +189,27 @@
   ('sems', 'software.sandia.gov:/git/sems')
   """
   git_log_cmd = ["git", "log", "-1"]
-  
+
   output, error = run_cmd(git_log_cmd, options, options.source)
-  
+
   commit_match = re.match("commit ([0-9a-fA-F]+)", output)
   commit_id = commit_match.group(1)
   commit_log = output
-  
+
   git_remote_cmd = ["git", "remote", "-v"]
   output, error = run_cmd(git_remote_cmd, options, options.source)
-  
+
   remote_match = re.search("origin\s([^ ]*/([^ ]+))", output, re.MULTILINE)
   if not remote_match:
     raise RuntimeError("Could not find origin of repo at %s. Consider using none for source repo type." % (options.source))
 
   source_location = remote_match.group(1)
   source_name     = remote_match.group(2).strip()
-  
+
   if source_name[-1] == "/":
     source_name = source_name[:-1]
 
   return commit_id, commit_log, source_name, source_location
-
 #end find_git_commit_information
 
 def do_git_commit(message, options):
@@ -201,10 +218,10 @@
 
   git_add_cmd = ["git", "add", "-A"]
   run_cmd(git_add_cmd, options, options.destination)
-  
+
   git_commit_cmd = ["git", "commit", "-m%s" % message]
   run_cmd(git_commit_cmd, options, options.destination)
-  
+
   git_log_cmd = ["git", "log", "--format=%h", "-1"]
   commit_sha1, error = run_cmd(git_log_cmd, options, options.destination)
 
@@ -214,7 +231,7 @@
 def verify_git_repo_clean(location, options):
   git_status_cmd = ["git", "status", "--porcelain"]
   output, error = run_cmd(git_status_cmd, options, location)
-  
+
   if output != "":
     if options.no_validate_repo == False:
       raise RuntimeError("%s is not clean.%sPlease commit or stash all changes before running snapshot."
@@ -223,7 +240,6 @@
       print "WARNING: %s is not clean. Proceeding anyway." % location
       print "WARNING:   This could lead to differences in the source and destination."
       print "WARNING:   It could also lead to extra files being included in the snapshot commit."
-
 #end verify_git_repo_clean
 
 def main(options):
@@ -238,14 +254,14 @@
     commit_log    = "Unknown commit from %s snapshotted at: %s" % (options.source, datetime.datetime.now())
     repo_name     = options.source
     repo_location = options.source
-    
+
   commit_message = create_commit_message(commit_id, commit_log, repo_name, repo_location) + os.linesep*2
-  
+
   if options.dest_repo == "git":
     verify_git_repo_clean(options.destination, options)
 
   rsync(options.source, options.destination, options)
-  
+
   if options.dest_repo == "git":
     do_git_commit(commit_message, options)
   elif options.dest_repo == "none":
@@ -256,10 +272,6 @@
     cwd = os.getcwd()
     print "No commit done by request. Please use file at:"
     print "%s%sif you wish to commit this to a repo later." % (cwd+"/"+file_name, os.linesep)
-  
-  
-  
-  
 #end main
 
 if (__name__ == "__main__"):
@@ -267,7 +279,7 @@
     doctest.testmod()
     sys.exit(0)
 
-  try:    
+  try:
     options = parse_cmdline(__doc__)
     main(options)
   except RuntimeError, e:
@@ -275,5 +287,5 @@
     if "--debug" in sys.argv:
       traceback.print_exc()
     sys.exit(1)
-  else:  
+  else:
     sys.exit(0)
diff -Naur lammps-19May17/lib/kokkos/config/test_all_sandia lammps-20Jun17/lib/kokkos/config/test_all_sandia
--- lammps-19May17/lib/kokkos/config/test_all_sandia	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/config/test_all_sandia	2017-06-15 09:50:15.051966000 -0600
@@ -24,6 +24,8 @@
   fi
 elif [[ "$HOSTNAME" =~ apollo ]]; then
   MACHINE=apollo
+elif [[ "$HOSTNAME" =~ sullivan ]]; then
+  MACHINE=sullivan
 elif [ ! -z "$SEMS_MODULEFILES_ROOT" ]; then
   MACHINE=sems
 else
@@ -152,7 +154,7 @@
                "gcc/5.1.0 $BASE_MODULE_LIST "Serial" g++ $GCC_WARNING_FLAGS"
                "intel/16.0.1 $BASE_MODULE_LIST "OpenMP" icpc $INTEL_WARNING_FLAGS"
                "clang/3.9.0 $BASE_MODULE_LIST "Pthread_Serial" clang++ $CLANG_WARNING_FLAGS"
-               "cuda/8.0.44 $CUDA8_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
+               "cuda/8.0.44 $CUDA8_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
     )
   else
     # Format: (compiler module-list build-list exe-name warning-flag)
@@ -164,6 +166,7 @@
                "clang/3.6.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
                "clang/3.7.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
                "clang/3.8.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
+               "clang/3.9.0 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
                "cuda/7.0.28 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
                "cuda/7.5.18 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
                "cuda/8.0.44 $CUDA8_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
@@ -184,7 +187,7 @@
   # Format: (compiler module-list build-list exe-name warning-flag)
   COMPILERS=("gcc/5.4.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS"
              "ibm/13.1.3 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS"
-             "cuda/8.0.44 $CUDA_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
+             "cuda/8.0.44 $CUDA_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
   )
 
   if [ -z "$ARCH_FLAG" ]; then
@@ -221,7 +224,7 @@
   BASE_MODULE_LIST="<COMPILER_NAME>/<COMPILER_VERSION>"
 
   # Format: (compiler module-list build-list exe-name warning-flag)
-  COMPILERS=("gcc/5.3.0 $BASE_MODULE_LIST $ARM_GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS")
+  COMPILERS=("gcc/6.1.0 $BASE_MODULE_LIST $ARM_GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS")
 
   if [ -z "$ARCH_FLAG" ]; then
     ARCH_FLAG="--arch=ARMv8-ThunderX"
@@ -278,11 +281,11 @@
                "intel/16.0.1 $BASE_MODULE_LIST "OpenMP" icpc $INTEL_WARNING_FLAGS"
                "clang/3.9.0 $BASE_MODULE_LIST "Pthread_Serial" clang++ $CLANG_WARNING_FLAGS"
                "clang/head $CLANG_MODULE_LIST "Cuda_Pthread" clang++ $CUDA_WARNING_FLAGS"
-               "cuda/8.0.44 $CUDA_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
+               "cuda/8.0.44 $CUDA_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
     )
   else
     # Format: (compiler module-list build-list exe-name warning-flag)
-    COMPILERS=("cuda/8.0.44 $CUDA8_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
+    COMPILERS=("cuda/8.0.44 $CUDA8_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
                "clang/head $CLANG_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS"
                "clang/3.9.0 $CLANG_MODULE_LIST $BUILD_LIST_CLANG clang++ $CLANG_WARNING_FLAGS"
                "gcc/4.7.2 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
@@ -295,8 +298,8 @@
                "intel/16.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
                "clang/3.5.2 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
                "clang/3.6.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
-               "cuda/7.0.28 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
-               "cuda/7.5.18 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
+               "cuda/7.0.28 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
+               "cuda/7.5.18 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
     )
   fi
 
diff -Naur lammps-19May17/lib/kokkos/config/testing_scripts/jenkins_test_driver lammps-20Jun17/lib/kokkos/config/testing_scripts/jenkins_test_driver
--- lammps-19May17/lib/kokkos/config/testing_scripts/jenkins_test_driver	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/config/testing_scripts/jenkins_test_driver	2017-06-15 09:50:15.051966000 -0600
@@ -48,7 +48,7 @@
 #nvcc wrapper and make the wrapper the compiler.
 if [ $cuda_compiler != "" ]; then
   export NVCC_WRAPPER_DEFAULT_COMPILER=$compiler
-  compiler=$kokkos_path/config/nvcc_wrapper
+  compiler=$kokkos_path/bin/nvcc_wrapper
 fi
 
 if [ $host_compiler_brand == "intel" -a $cuda_compiler != "" ]; then
diff -Naur lammps-19May17/lib/kokkos/config/trilinos-integration/checkin-test lammps-20Jun17/lib/kokkos/config/trilinos-integration/checkin-test
--- lammps-19May17/lib/kokkos/config/trilinos-integration/checkin-test	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/config/trilinos-integration/checkin-test	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,4 @@
+module purge
+module load sems-env sems-gcc/4.9.3 sems-openmpi/1.10.1 sems-hdf5/1.8.12/parallel sems-netcdf/4.3.2/parallel sems-python/2.7.9 sems-zlib/1.2.8/base sems-cmake/3.5.2 sems-parmetis/4.0.3/64bit_parallel sems-scotch/6.0.3/nopthread_64bit_parallel sems-boost/1.59.0/base
+
+#Run Trilinos CheckinTest
diff -Naur lammps-19May17/lib/kokkos/config/trilinos-integration/prepare_trilinos_repos.sh lammps-20Jun17/lib/kokkos/config/trilinos-integration/prepare_trilinos_repos.sh
--- lammps-19May17/lib/kokkos/config/trilinos-integration/prepare_trilinos_repos.sh	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/config/trilinos-integration/prepare_trilinos_repos.sh	2017-06-15 09:50:15.051966000 -0600
@@ -1,5 +1,18 @@
 #!/bin/bash -le
 
+TRILINOS_UPDATE_BRANCH=$1
+TRILINOS_PRISTINE_BRANCH=$2
+
+if [ -z $TRILINOS_UPDATE_BRANCH ]
+then
+  TRILINOS_UPDATE_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_PRISTINE_BRANCH ]
+then
+  TRILINOS_PRISTINE_BRANCH=develop
+fi
+
 export TRILINOS_UPDATED_PATH=${PWD}/trilinos-update
 export TRILINOS_PRISTINE_PATH=${PWD}/trilinos-pristine
 
@@ -16,8 +29,8 @@
 fi
 
 cd ${TRILINOS_UPDATED_PATH}
-git checkout develop
-git reset --hard origin/develop
+git checkout $TRILINOS_UPDATE_BRANCH
+git reset --hard origin/$TRILINOS_UPDATE_BRANCH
 git pull
 cd ..
 
@@ -28,18 +41,14 @@
 echo ""
 echo "Trilinos State:"
 git log --pretty=oneline --since=7.days
-SHA=`git log --pretty=oneline --since=7.days | head -n 2 | tail -n 1 | awk '{print $1}'`
 cd ..
 
 cd ${TRILINOS_PRISTINE_PATH}
 git status
-git log --pretty=oneline --since=7.days
-echo "Checkout develop"
-git checkout develop
+echo "Checkout $TRILINOS_PRISTINE_BRANCH"
+git checkout $TRILINOS_PRISTINE_BRANCH
 echo "Pull"
 git pull
-echo "Checkout SHA"
-git checkout ${SHA}
 cd ..
 
 cd ${TRILINOS_PRISTINE_PATH}
diff -Naur lammps-19May17/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_pthread_intel lammps-20Jun17/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_pthread_intel
--- lammps-19May17/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_pthread_intel	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_pthread_intel	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,60 @@
+#!/bin/bash -el
+ulimit -c 0
+module load devpack/openmpi/1.10.0/intel/16.1.056/cuda/none 
+
+KOKKOS_BRANCH=$1
+TRILINOS_UPDATE_BRANCH=$2
+TRILINOS_PRISTINE_BRANCH=$3
+
+if [ -z $KOKKOS_BRANCH ]
+then
+  KOKKOS_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_UPDATE_BRANCH ]
+then
+  TRILINOS_UPDATE_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_PRISTINE_BRANCH ]
+then
+  TRILINOS_PRISTINE_BRANCH=develop
+fi
+
+export OMP_NUM_THREADS=8
+export JENKINS_DO_CUDA=OFF
+export JENKINS_DO_OPENMP=OFF
+export JENKINS_DO_PTHREAD=ON
+export JENKINS_DO_SERIAL=OFF
+export JENKINS_DO_COMPLEX=OFF
+
+export ARCH_CXX_FLAG="-xCORE-AVX2 -mkl"
+export ARCH_C_FLAG="-xCORE-AVX2 -mkl"
+export BLAS_LIBRARIES="-mkl;${MKLROOT}/lib/intel64/libmkl_intel_lp64.a;${MKLROOT}/lib/intel64/libmkl_intel_thread.a;${MKLROOT}/lib/intel64/libmkl_core.a"
+export LAPACK_LIBRARIES=${BLAS_LIBRARIES}
+
+export JENKINS_DO_TESTS=ON
+export JENKINS_DO_EXAMPLES=ON
+export JENKINS_DO_SHARED=OFF
+
+export QUEUE=haswell
+
+
+module load python
+
+
+export KOKKOS_PATH=${PWD}/kokkos
+
+#Already done:
+if [ ! -d "${KOKKOS_PATH}" ]; then
+  git clone https://github.com/kokkos/kokkos ${KOKKOS_PATH}
+fi
+
+cd ${KOKKOS_PATH}
+git checkout $KOKKOS_BRANCH
+git pull
+cd ..
+
+source ${KOKKOS_PATH}/config/trilinos-integration/prepare_trilinos_repos.sh $TRILINOS_UPDATE_BRANCH $TRILINOS_PRISTINE_BRANCH
+
+${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/run_repo_comparison_slurm ${TRILINOS_UPDATED_PATH} ${TRILINOS_PRISTINE_PATH} ${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/configure-testbeds-jenkins-all TestCompare ${QUEUE}
diff -Naur lammps-19May17/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_serial_intel lammps-20Jun17/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_serial_intel
--- lammps-19May17/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_serial_intel	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_serial_intel	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,60 @@
+#!/bin/bash -el
+ulimit -c 0
+module load devpack/openmpi/1.10.0/intel/16.1.056/cuda/none 
+
+KOKKOS_BRANCH=$1
+TRILINOS_UPDATE_BRANCH=$2
+TRILINOS_PRISTINE_BRANCH=$3
+
+if [ -z $KOKKOS_BRANCH ]
+then
+  KOKKOS_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_UPDATE_BRANCH ]
+then
+  TRILINOS_UPDATE_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_PRISTINE_BRANCH ]
+then
+  TRILINOS_PRISTINE_BRANCH=develop
+fi
+
+export OMP_NUM_THREADS=8
+export JENKINS_DO_CUDA=OFF
+export JENKINS_DO_OPENMP=OFF
+export JENKINS_DO_PTHREAD=OFF
+export JENKINS_DO_SERIAL=ON
+export JENKINS_DO_COMPLEX=ON
+
+export ARCH_CXX_FLAG="-xCORE-AVX2 -mkl"
+export ARCH_C_FLAG="-xCORE-AVX2 -mkl"
+export BLAS_LIBRARIES="-mkl;${MKLROOT}/lib/intel64/libmkl_intel_lp64.a;${MKLROOT}/lib/intel64/libmkl_intel_thread.a;${MKLROOT}/lib/intel64/libmkl_core.a"
+export LAPACK_LIBRARIES=${BLAS_LIBRARIES}
+
+export JENKINS_DO_TESTS=ON
+export JENKINS_DO_EXAMPLES=ON
+export JENKINS_DO_SHARED=OFF
+
+export QUEUE=haswell
+
+
+module load python
+
+
+export KOKKOS_PATH=${PWD}/kokkos
+
+#Already done:
+if [ ! -d "${KOKKOS_PATH}" ]; then
+  git clone https://github.com/kokkos/kokkos ${KOKKOS_PATH}
+fi
+
+cd ${KOKKOS_PATH}
+git checkout $KOKKOS_BRANCH
+git pull
+cd ..
+
+source ${KOKKOS_PATH}/config/trilinos-integration/prepare_trilinos_repos.sh $TRILINOS_UPDATE_BRANCH $TRILINOS_PRISTINE_BRANCH
+
+${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/run_repo_comparison_slurm ${TRILINOS_UPDATED_PATH} ${TRILINOS_PRISTINE_PATH} ${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/configure-testbeds-jenkins-all TestCompare ${QUEUE}
diff -Naur lammps-19May17/lib/kokkos/config/trilinos-integration/white_run_jenkins_script_cuda lammps-20Jun17/lib/kokkos/config/trilinos-integration/white_run_jenkins_script_cuda
--- lammps-19May17/lib/kokkos/config/trilinos-integration/white_run_jenkins_script_cuda	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/config/trilinos-integration/white_run_jenkins_script_cuda	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,63 @@
+#!/bin/bash -el
+ulimit -c 0
+
+KOKKOS_BRANCH=$1
+TRILINOS_UPDATE_BRANCH=$2
+TRILINOS_PRISTINE_BRANCH=$3
+
+if [ -z $KOKKOS_BRANCH ]
+then
+  KOKKOS_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_UPDATE_BRANCH ]
+then
+  TRILINOS_UPDATE_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_PRISTINE_BRANCH ]
+then
+  TRILINOS_PRISTINE_BRANCH=develop
+fi
+
+module load devpack/openmpi/1.10.4/gcc/5.4.0/cuda/8.0.44
+export OMP_NUM_THREADS=8
+export JENKINS_DO_CUDA=ON
+export JENKINS_DO_OPENMP=OFF
+export JENKINS_DO_PTHREAD=OFF
+export JENKINS_DO_SERIAL=ON
+export JENKINS_DO_COMPLEX=OFF
+
+export JENKINS_ARCH_CXX_FLAG="-mcpu=power8 -arch=sm_37"
+export JENKINS_ARCH_C_FLAG="-mcpu=power8"
+export BLAS_LIBRARIES="${BLAS_ROOT}/lib/libblas.a;gfortran;gomp"
+export LAPACK_LIBRARIES="${LAPACK_ROOT}/lib/liblapack.a;gfortran;gomp"
+
+export JENKINS_DO_TESTS=ON
+export JENKINS_DO_EXAMPLES=ON
+
+export QUEUE=rhel7F
+
+module load python
+
+export KOKKOS_PATH=${PWD}/kokkos
+
+#Already done:
+if [ ! -d "${KOKKOS_PATH}" ]; then
+  git clone https://github.com/kokkos/kokkos ${KOKKOS_PATH}
+fi
+
+export OMPI_CXX=${KOKKOS_PATH}/bin/nvcc_wrapper
+
+cd ${KOKKOS_PATH}
+git checkout $KOKKOS_BRANCH
+git pull
+cd ..
+
+export CUDA_LAUNCH_BLOCKING=1
+export CUDA_MANAGED_FORCE_DEVICE_ALLOC=1
+
+source ${KOKKOS_PATH}/config/trilinos-integration/prepare_trilinos_repos.sh $TRILINOS_UPDATE_BRANCH $TRILINOS_PRISTINE_BRANCH
+
+${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/run_repo_comparison_lsf ${TRILINOS_UPDATED_PATH} ${TRILINOS_PRISTINE_PATH} ${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/configure-testbeds-jenkins-all TestCompare ${QUEUE}
+
diff -Naur lammps-19May17/lib/kokkos/config/trilinos-integration/white_run_jenkins_script_omp lammps-20Jun17/lib/kokkos/config/trilinos-integration/white_run_jenkins_script_omp
--- lammps-19May17/lib/kokkos/config/trilinos-integration/white_run_jenkins_script_omp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/config/trilinos-integration/white_run_jenkins_script_omp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,58 @@
+#!/bin/bash -el
+ulimit -c 0
+
+KOKKOS_BRANCH=$1
+TRILINOS_UPDATE_BRANCH=$2
+TRILINOS_PRISTINE_BRANCH=$3
+
+if [ -z $KOKKOS_BRANCH ]
+then
+  KOKKOS_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_UPDATE_BRANCH ]
+then
+  TRILINOS_UPDATE_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_PRISTINE_BRANCH ]
+then
+  TRILINOS_PRISTINE_BRANCH=develop
+fi
+
+module load devpack/openmpi/1.10.4/gcc/5.4.0/cuda/8.0.44
+export OMP_NUM_THREADS=8
+export JENKINS_DO_CUDA=OFF
+export JENKINS_DO_OPENMP=ON
+export JENKINS_DO_PTHREAD=OFF
+export JENKINS_DO_SERIAL=OFF
+export JENKINS_DO_COMPLEX=OFF
+
+export JENKINS_ARCH_CXX_FLAG="-mcpu=power8"
+export JENKINS_ARCH_C_FLAG="-mcpu=power8"
+export BLAS_LIBRARIES="${BLAS_ROOT}/lib/libblas.a;gfortran;gomp"
+export LAPACK_LIBRARIES="${LAPACK_ROOT}/lib/liblapack.a;gfortran;gomp"
+
+export JENKINS_DO_TESTS=ON
+export JENKINS_DO_EXAMPLES=ON
+
+export QUEUE=rhel7F
+
+module load python
+
+export KOKKOS_PATH=${PWD}/kokkos
+
+#Already done:
+if [ ! -d "${KOKKOS_PATH}" ]; then
+  git clone https://github.com/kokkos/kokkos ${KOKKOS_PATH}
+fi
+
+cd ${KOKKOS_PATH}
+git checkout $KOKKOS_BRANCH
+git pull
+cd ..
+
+source ${KOKKOS_PATH}/config/trilinos-integration/prepare_trilinos_repos.sh $TRILINOS_UPDATE_BRANCH $TRILINOS_PRISTINE_BRANCH
+
+${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/run_repo_comparison_lsf ${TRILINOS_UPDATED_PATH} ${TRILINOS_PRISTINE_PATH} ${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/configure-testbeds-jenkins-all TestCompare ${QUEUE}
+
diff -Naur lammps-19May17/lib/kokkos/containers/performance_tests/Makefile lammps-20Jun17/lib/kokkos/containers/performance_tests/Makefile
--- lammps-19May17/lib/kokkos/containers/performance_tests/Makefile	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/containers/performance_tests/Makefile	2017-06-15 09:50:15.051966000 -0600
@@ -8,7 +8,7 @@
 	echo "End Build"
 
 ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
-  CXX = $(KOKKOS_PATH)/config/nvcc_wrapper
+  CXX = $(KOKKOS_PATH)/bin/nvcc_wrapper
 else
   CXX = g++
 endif
@@ -21,8 +21,8 @@
 
 KOKKOS_CXXFLAGS += -I$(GTEST_PATH) -I${KOKKOS_PATH}/containers/performance_tests
 
-TEST_TARGETS = 
-TARGETS = 
+TEST_TARGETS =
+TARGETS =
 
 ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
 	OBJ_CUDA = TestCuda.o TestMain.o gtest-all.o
@@ -65,7 +65,7 @@
 
 test: $(TEST_TARGETS)
 
-clean: kokkos-clean 
+clean: kokkos-clean
 	rm -f *.o $(TARGETS)
 
 # Compilation rules
@@ -73,6 +73,5 @@
 %.o:%.cpp $(KOKKOS_CPP_DEPENDS)
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $<
 
-gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc 
+gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $(GTEST_PATH)/gtest/gtest-all.cc
-
diff -Naur lammps-19May17/lib/kokkos/containers/performance_tests/TestCuda.cpp lammps-20Jun17/lib/kokkos/containers/performance_tests/TestCuda.cpp
--- lammps-19May17/lib/kokkos/containers/performance_tests/TestCuda.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/containers/performance_tests/TestCuda.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,12 +36,15 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
-#include <stdint.h>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_CUDA )
+
+#include <cstdint>
 #include <string>
 #include <iostream>
 #include <iomanip>
@@ -52,8 +55,6 @@
 
 #include <Kokkos_Core.hpp>
 
-#if defined( KOKKOS_ENABLE_CUDA )
-
 #include <TestDynRankView.hpp>
 
 #include <Kokkos_UnorderedMap.hpp>
@@ -79,7 +80,7 @@
   }
 };
 
-TEST_F( cuda, dynrankview_perf ) 
+TEST_F( cuda, dynrankview_perf )
 {
   std::cout << "Cuda" << std::endl;
   std::cout << " DynRankView vs View: Initialization Only " << std::endl;
@@ -105,5 +106,6 @@
 }
 
 }
-
+#else
+void KOKKOS_CONTAINERS_PERFORMANCE_TESTS_TESTCUDA_PREVENT_EMPTY_LINK_ERROR() {}
 #endif  /* #if defined( KOKKOS_ENABLE_CUDA ) */
diff -Naur lammps-19May17/lib/kokkos/containers/performance_tests/TestDynRankView.hpp lammps-20Jun17/lib/kokkos/containers/performance_tests/TestDynRankView.hpp
--- lammps-19May17/lib/kokkos/containers/performance_tests/TestDynRankView.hpp	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/containers/performance_tests/TestDynRankView.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 
@@ -263,3 +263,4 @@
 
 } //end Performance
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/containers/performance_tests/TestOpenMP.cpp lammps-20Jun17/lib/kokkos/containers/performance_tests/TestOpenMP.cpp
--- lammps-19May17/lib/kokkos/containers/performance_tests/TestOpenMP.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/containers/performance_tests/TestOpenMP.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,11 +36,14 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_OPENMP )
+
 #include <gtest/gtest.h>
 
 #include <Kokkos_Core.hpp>
@@ -93,7 +96,7 @@
   }
 };
 
-TEST_F( openmp, dynrankview_perf ) 
+TEST_F( openmp, dynrankview_perf )
 {
   std::cout << "OpenMP" << std::endl;
   std::cout << " DynRankView vs View: Initialization Only " << std::endl;
@@ -137,4 +140,7 @@
 }
 
 } // namespace test
+#else
+void KOKKOS_CONTAINERS_PERFORMANCE_TESTS_TESTOPENMP_PREVENT_EMPTY_LINK_ERROR() {}
+#endif
 
diff -Naur lammps-19May17/lib/kokkos/containers/performance_tests/TestThreads.cpp lammps-20Jun17/lib/kokkos/containers/performance_tests/TestThreads.cpp
--- lammps-19May17/lib/kokkos/containers/performance_tests/TestThreads.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/containers/performance_tests/TestThreads.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,11 +36,14 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_THREADS )
+
 #include <gtest/gtest.h>
 
 #include <Kokkos_Core.hpp>
@@ -87,7 +90,7 @@
   }
 };
 
-TEST_F( threads, dynrankview_perf ) 
+TEST_F( threads, dynrankview_perf )
 {
   std::cout << "Threads" << std::endl;
   std::cout << " DynRankView vs View: Initialization Only " << std::endl;
@@ -132,4 +135,7 @@
 
 } // namespace Performance
 
+#else
+void KOKKOS_CONTAINERS_PERFORMANCE_TESTS_TESTTHREADS_PREVENT_EMPTY_LINK_ERROR() {}
+#endif
 
diff -Naur lammps-19May17/lib/kokkos/containers/src/Kokkos_Bitset.hpp lammps-20Jun17/lib/kokkos/containers/src/Kokkos_Bitset.hpp
--- lammps-19May17/lib/kokkos/containers/src/Kokkos_Bitset.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/containers/src/Kokkos_Bitset.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -435,3 +435,4 @@
 } // namespace Kokkos
 
 #endif //KOKKOS_BITSET_HPP
+
diff -Naur lammps-19May17/lib/kokkos/containers/src/Kokkos_DualView.hpp lammps-20Jun17/lib/kokkos/containers/src/Kokkos_DualView.hpp
--- lammps-19May17/lib/kokkos/containers/src/Kokkos_DualView.hpp	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/containers/src/Kokkos_DualView.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -442,6 +442,17 @@
       modified_host () = (modified_device () > modified_host () ?
                           modified_device () : modified_host ())  + 1;
     }
+
+#ifdef KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK
+    if (modified_host() && modified_device()) {
+      std::string msg = "Kokkos::DualView::modify ERROR: ";
+      msg += "Concurrent modification of host and device views ";
+      msg += "in DualView \"";
+      msg += d_view.label();
+      msg += "\"\n";
+      Kokkos::abort(msg.c_str());
+    }
+#endif
   }
 
   //@}
@@ -624,3 +635,4 @@
 } // namespace Kokkos
 
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/containers/src/Kokkos_DynRankView.hpp lammps-20Jun17/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
--- lammps-19May17/lib/kokkos/containers/src/Kokkos_DynRankView.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/containers/src/Kokkos_DynRankView.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -140,21 +140,21 @@
   static typename std::enable_if< (std::is_same<Layout , Kokkos::LayoutStride>::value) , Layout>::type createLayout( const Layout& layout )
   {
     return Layout( layout.dimension[0] != unspecified ? layout.dimension[0] : 1
-                 , layout.stride[0] 
+                 , layout.stride[0]
                  , layout.dimension[1] != unspecified ? layout.dimension[1] : 1
-                 , layout.stride[1] 
+                 , layout.stride[1]
                  , layout.dimension[2] != unspecified ? layout.dimension[2] : 1
-                 , layout.stride[2] 
+                 , layout.stride[2]
                  , layout.dimension[3] != unspecified ? layout.dimension[3] : 1
-                 , layout.stride[3] 
+                 , layout.stride[3]
                  , layout.dimension[4] != unspecified ? layout.dimension[4] : 1
-                 , layout.stride[4] 
+                 , layout.stride[4]
                  , layout.dimension[5] != unspecified ? layout.dimension[5] : 1
-                 , layout.stride[5] 
+                 , layout.stride[5]
                  , layout.dimension[6] != unspecified ? layout.dimension[6] : 1
-                 , layout.stride[6] 
+                 , layout.stride[6]
                  , layout.dimension[7] != unspecified ? layout.dimension[7] : 1
-                 , layout.stride[7] 
+                 , layout.stride[7]
                  );
   }
 
@@ -188,7 +188,7 @@
   KOKKOS_INLINE_FUNCTION
   static typename std::enable_if< (std::is_same<Layout , Kokkos::LayoutRight>::value || std::is_same<Layout , Kokkos::LayoutLeft>::value) && std::is_integral<iType>::value , Layout >::type reconstructLayout( const Layout& layout , iType dynrank )
   {
-    return Layout( dynrank > 0 ? layout.dimension[0] : ~size_t(0) 
+    return Layout( dynrank > 0 ? layout.dimension[0] : ~size_t(0)
                  , dynrank > 1 ? layout.dimension[1] : ~size_t(0)
                  , dynrank > 2 ? layout.dimension[2] : ~size_t(0)
                  , dynrank > 3 ? layout.dimension[3] : ~size_t(0)
@@ -205,27 +205,27 @@
   static typename std::enable_if< (std::is_same<Layout , Kokkos::LayoutStride>::value) && std::is_integral<iType>::value , Layout >::type reconstructLayout( const Layout& layout , iType dynrank )
   {
     return Layout( dynrank > 0 ? layout.dimension[0] : ~size_t(0)
-                 , dynrank > 0 ? layout.stride[0] : (0) 
+                 , dynrank > 0 ? layout.stride[0] : (0)
                  , dynrank > 1 ? layout.dimension[1] : ~size_t(0)
-                 , dynrank > 1 ? layout.stride[1] : (0) 
+                 , dynrank > 1 ? layout.stride[1] : (0)
                  , dynrank > 2 ? layout.dimension[2] : ~size_t(0)
-                 , dynrank > 2 ? layout.stride[2] : (0) 
+                 , dynrank > 2 ? layout.stride[2] : (0)
                  , dynrank > 3 ? layout.dimension[3] : ~size_t(0)
-                 , dynrank > 3 ? layout.stride[3] : (0) 
+                 , dynrank > 3 ? layout.stride[3] : (0)
                  , dynrank > 4 ? layout.dimension[4] : ~size_t(0)
-                 , dynrank > 4 ? layout.stride[4] : (0) 
+                 , dynrank > 4 ? layout.stride[4] : (0)
                  , dynrank > 5 ? layout.dimension[5] : ~size_t(0)
-                 , dynrank > 5 ? layout.stride[5] : (0) 
+                 , dynrank > 5 ? layout.stride[5] : (0)
                  , dynrank > 6 ? layout.dimension[6] : ~size_t(0)
-                 , dynrank > 6 ? layout.stride[6] : (0) 
+                 , dynrank > 6 ? layout.stride[6] : (0)
                  , dynrank > 7 ? layout.dimension[7] : ~size_t(0)
-                 , dynrank > 7 ? layout.stride[7] : (0) 
+                 , dynrank > 7 ? layout.stride[7] : (0)
                  );
   }
 
 
 /** \brief  Debug bounds-checking routines */
-// Enhanced debug checking - most infrastructure matches that of functions in 
+// Enhanced debug checking - most infrastructure matches that of functions in
 // Kokkos_ViewMapping; additional checks for extra arguments beyond rank are 0
 template< unsigned ,  typename iType0 , class MapType >
 KOKKOS_INLINE_FUNCTION
@@ -235,20 +235,20 @@
 template< unsigned R , typename iType0 ,  class MapType , typename iType1 , class ... Args >
 KOKKOS_INLINE_FUNCTION
 bool dyn_rank_view_verify_operator_bounds
-  ( const iType0  & rank 
+  ( const iType0  & rank
   , const MapType & map
   , const iType1  & i
   , Args ... args
   )
 {
-  if ( static_cast<iType0>(R) < rank ) { 
+  if ( static_cast<iType0>(R) < rank ) {
     return ( size_t(i) < map.extent(R) )
        && dyn_rank_view_verify_operator_bounds<R+1>( rank , map , args ... );
   }
   else if ( i != 0 ) {
     printf("DynRankView Debug Bounds Checking Error: at rank %u\n  Extra arguments beyond the rank must be zero \n",R);
     return ( false )
-       && dyn_rank_view_verify_operator_bounds<R+1>( rank , map , args ... ); 
+       && dyn_rank_view_verify_operator_bounds<R+1>( rank , map , args ... );
   }
   else {
     return ( true )
@@ -281,20 +281,24 @@
 }
 
 // op_rank = rank of the operator version that was called
-template< typename iType0 , typename iType1 ,  class MapType , class ... Args >
+template< typename MemorySpace
+        , typename iType0 , typename iType1 ,  class MapType , class ... Args >
 KOKKOS_INLINE_FUNCTION
 void dyn_rank_view_verify_operator_bounds
-  ( const iType0 & op_rank , const iType1 & rank , const char* label , const MapType & map , Args ... args )
+  ( const iType0 & op_rank , const iType1 & rank
+  , const Kokkos::Impl::SharedAllocationTracker & tracker
+  , const MapType & map , Args ... args )
 {
   if ( static_cast<iType0>(rank) > op_rank ) {
-    Kokkos::abort( "DynRankView Bounds Checking Error: Need at least rank arguments to the operator()" ); 
+    Kokkos::abort( "DynRankView Bounds Checking Error: Need at least rank arguments to the operator()" );
   }
 
   if ( ! dyn_rank_view_verify_operator_bounds<0>( rank , map , args ... ) ) {
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
     enum { LEN = 1024 };
     char buffer[ LEN ];
-    int n = snprintf(buffer,LEN,"DynRankView bounds error of view %s (", label);
+    const std::string label = tracker.template get_label<MemorySpace>();
+    int n = snprintf(buffer,LEN,"DynRankView bounds error of view %s (", label.c_str());
     dyn_rank_view_error_operator_bounds<0>( buffer + n , LEN - n , map , args ... );
     Kokkos::Impl::throw_runtime_exception(std::string(buffer));
 #else
@@ -347,7 +351,7 @@
     std::is_same< typename DstTraits::array_layout
                 , typename SrcTraits::array_layout >::value ||
     std::is_same< typename DstTraits::array_layout
-                , Kokkos::LayoutStride >::value 
+                , Kokkos::LayoutStride >::value
     };
 
 public:
@@ -381,9 +385,9 @@
 } //end Impl
 
 /* \class DynRankView
- * \brief Container that creates a Kokkos view with rank determined at runtime. 
+ * \brief Container that creates a Kokkos view with rank determined at runtime.
  *   Essentially this is a rank 7 view that wraps the access operators
- *   to yield the functionality of a view 
+ *   to yield the functionality of a view
  *
  *   Changes from View
  *   1. The rank of the DynRankView is returned by the method rank()
@@ -410,14 +414,14 @@
 {
   static_assert( !std::is_array<DataType>::value && !std::is_pointer<DataType>::value , "Cannot template DynRankView with array or pointer datatype - must be pod" );
 
-private: 
+private:
   template < class , class ... > friend class DynRankView ;
   template < class , class ... > friend class Impl::ViewMapping ;
 
-public: 
+public:
   typedef ViewTraits< DataType , Properties ... > drvtraits ;
 
-  typedef View< DataType******* , Properties...> view_type ; 
+  typedef View< DataType******* , Properties...> view_type ;
 
   typedef ViewTraits< DataType******* , Properties ... > traits ;
 
@@ -430,7 +434,7 @@
   map_type    m_map ;
   unsigned m_rank;
 
-public: 
+public:
   KOKKOS_INLINE_FUNCTION
   view_type & DownCast() const { return ( view_type & ) (*this); }
   KOKKOS_INLINE_FUNCTION
@@ -588,7 +592,7 @@
 // rank of the calling operator - included as first argument in ARG
 #define KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( ARG ) \
   DynRankView::template verify_space< Kokkos::Impl::ActiveExecutionMemorySpace >::check(); \
-  Kokkos::Experimental::Impl::dyn_rank_view_verify_operator_bounds ARG ; 
+  Kokkos::Experimental::Impl::dyn_rank_view_verify_operator_bounds< typename traits::memory_space > ARG ;
 
 #else
 
@@ -607,14 +611,10 @@
   // Rank 0
   KOKKOS_INLINE_FUNCTION
   reference_type operator()() const
-    { 
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (0 , this->rank() ,  NULL , m_map) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (0 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map) )
-      #endif
+    {
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (0 , this->rank(), m_track, m_map) )
       return implementation_map().reference();
-      //return m_map.reference(0,0,0,0,0,0,0); 
+      //return m_map.reference(0,0,0,0,0,0,0);
     }
 
   // Rank 1
@@ -624,6 +624,8 @@
   typename std::enable_if< std::is_same<typename drvtraits::value_type, typename drvtraits::scalar_array_type>::value && std::is_integral<iType>::value, reference_type>::type
   operator[](const iType & i0) const
     {
+      //Phalanx is violating this, since they use the operator to access ALL elements in the allocation
+      //KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank(), m_track, m_map) )
       return data()[i0];
     }
 
@@ -647,14 +649,10 @@
   template< typename iType >
   KOKKOS_INLINE_FUNCTION
   typename std::enable_if< (std::is_same<typename traits::specialize , void>::value && std::is_integral<iType>::value), reference_type>::type
-  operator()(const iType & i0 ) const 
-    { 
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank() , NULL , m_map , i0) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0) )
-      #endif
-      return m_map.reference(i0); 
+  operator()(const iType & i0 ) const
+    {
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank(), m_track, m_map, i0) )
+      return m_map.reference(i0);
     }
 
   template< typename iType >
@@ -662,11 +660,7 @@
   typename std::enable_if< !(std::is_same<typename traits::specialize , void>::value && std::is_integral<iType>::value), reference_type>::type
   operator()(const iType & i0 ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank() , NULL , m_map , i0) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0) )
-      #endif
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank(), m_track, m_map, i0) )
       return m_map.reference(i0,0,0,0,0,0,0);
     }
 
@@ -674,155 +668,111 @@
   template< typename iType0 , typename iType1 >
   KOKKOS_INLINE_FUNCTION
   typename std::enable_if< (std::is_same<typename traits::specialize , void>::value && std::is_integral<iType0>::value  && std::is_integral<iType1>::value), reference_type>::type
-  operator()(const iType0 & i0 , const iType1 & i1 ) const 
-    { 
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank() , NULL , m_map , i0 , i1) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1) )
-      #endif
-      return m_map.reference(i0,i1); 
+  operator()(const iType0 & i0 , const iType1 & i1 ) const
+    {
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank(), m_track, m_map, i0, i1) )
+      return m_map.reference(i0,i1);
     }
 
   template< typename iType0 , typename iType1 >
   KOKKOS_INLINE_FUNCTION
   typename std::enable_if< !(std::is_same<typename drvtraits::specialize , void>::value && std::is_integral<iType0>::value), reference_type>::type
-  operator()(const iType0 & i0 , const iType1 & i1 ) const 
-    { 
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank() , NULL , m_map , i0 , i1) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1) )
-      #endif
-      return m_map.reference(i0,i1,0,0,0,0,0); 
+  operator()(const iType0 & i0 , const iType1 & i1 ) const
+    {
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank(), m_track, m_map, i0, i1) )
+      return m_map.reference(i0,i1,0,0,0,0,0);
     }
 
   // Rank 3
   template< typename iType0 , typename iType1 , typename iType2 >
   KOKKOS_INLINE_FUNCTION
   typename std::enable_if< (std::is_same<typename traits::specialize , void>::value && std::is_integral<iType0>::value  && std::is_integral<iType1>::value && std::is_integral<iType2>::value), reference_type>::type
-  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 ) const 
-    { 
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank() , NULL , m_map , i0 , i1 , i2) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2) )
-      #endif
-      return m_map.reference(i0,i1,i2); 
+  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 ) const
+    {
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank(), m_track, m_map, i0, i1, i2) )
+      return m_map.reference(i0,i1,i2);
     }
 
   template< typename iType0 , typename iType1 , typename iType2 >
   KOKKOS_INLINE_FUNCTION
   typename std::enable_if< !(std::is_same<typename drvtraits::specialize , void>::value && std::is_integral<iType0>::value), reference_type>::type
-  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 ) const 
-    { 
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank() , NULL , m_map , i0 , i1 , i2) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2) )
-      #endif
-      return m_map.reference(i0,i1,i2,0,0,0,0); 
+  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 ) const
+    {
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank(), m_track, m_map, i0, i1, i2) )
+      return m_map.reference(i0,i1,i2,0,0,0,0);
     }
 
   // Rank 4
   template< typename iType0 , typename iType1 , typename iType2 , typename iType3 >
   KOKKOS_INLINE_FUNCTION
   typename std::enable_if< (std::is_same<typename traits::specialize , void>::value && std::is_integral<iType0>::value  && std::is_integral<iType1>::value && std::is_integral<iType2>::value && std::is_integral<iType3>::value), reference_type>::type
-  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ) const 
-    { 
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank() , NULL , m_map , i0 , i1 , i2 , i3) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3) )
-      #endif
-      return m_map.reference(i0,i1,i2,i3); 
+  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ) const
+    {
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank(), m_track, m_map, i0, i1, i2, i3) )
+      return m_map.reference(i0,i1,i2,i3);
     }
 
   template< typename iType0 , typename iType1 , typename iType2 , typename iType3 >
   KOKKOS_INLINE_FUNCTION
   typename std::enable_if< !(std::is_same<typename drvtraits::specialize , void>::value && std::is_integral<iType0>::value), reference_type>::type
-  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ) const 
-    { 
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank() , NULL , m_map , i0 , i1 , i2 , i3) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3) )
-      #endif
-      return m_map.reference(i0,i1,i2,i3,0,0,0); 
+  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ) const
+    {
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank(), m_track, m_map, i0, i1, i2, i3) )
+      return m_map.reference(i0,i1,i2,i3,0,0,0);
     }
 
   // Rank 5
   template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 >
   KOKKOS_INLINE_FUNCTION
   typename std::enable_if< (std::is_same<typename traits::specialize , void>::value && std::is_integral<iType0>::value  && std::is_integral<iType1>::value && std::is_integral<iType2>::value && std::is_integral<iType3>::value && std::is_integral<iType4>::value), reference_type>::type
-  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 ) const 
-    { 
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank() , NULL , m_map , i0 , i1 , i2 , i3, i4) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4) )
-      #endif
-      return m_map.reference(i0,i1,i2,i3,i4); 
+  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 ) const
+    {
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4) )
+      return m_map.reference(i0,i1,i2,i3,i4);
     }
 
   template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 >
   KOKKOS_INLINE_FUNCTION
   typename std::enable_if< !(std::is_same<typename drvtraits::specialize , void>::value && std::is_integral<iType0>::value), reference_type>::type
-  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 ) const 
-    { 
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank() , NULL , m_map , i0 , i1 , i2 , i3, i4) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4) )
-      #endif
-      return m_map.reference(i0,i1,i2,i3,i4,0,0); 
+  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 ) const
+    {
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4) )
+      return m_map.reference(i0,i1,i2,i3,i4,0,0);
     }
 
   // Rank 6
   template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 , typename iType5 >
   KOKKOS_INLINE_FUNCTION
   typename std::enable_if< (std::is_same<typename traits::specialize , void>::value && std::is_integral<iType0>::value  && std::is_integral<iType1>::value && std::is_integral<iType2>::value && std::is_integral<iType3>::value && std::is_integral<iType4>::value && std::is_integral<iType5>::value), reference_type>::type
-  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 ) const 
-    { 
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank() , NULL , m_map , i0 , i1 , i2 , i3, i4 , i5) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5) )
-      #endif
-      return m_map.reference(i0,i1,i2,i3,i4,i5); 
+  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 ) const
+    {
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4, i5) )
+      return m_map.reference(i0,i1,i2,i3,i4,i5);
     }
 
   template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 , typename iType5 >
   KOKKOS_INLINE_FUNCTION
   typename std::enable_if< !(std::is_same<typename drvtraits::specialize , void>::value && std::is_integral<iType0>::value), reference_type>::type
-  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 ) const 
-    { 
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank() , NULL , m_map , i0 , i1 , i2 , i3, i4 , i5) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5) )
-      #endif
-      return m_map.reference(i0,i1,i2,i3,i4,i5,0); 
+  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 ) const
+    {
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4, i5) )
+      return m_map.reference(i0,i1,i2,i3,i4,i5,0);
     }
 
   // Rank 7
   template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 , typename iType5 , typename iType6 >
   KOKKOS_INLINE_FUNCTION
   typename std::enable_if< (std::is_integral<iType0>::value  && std::is_integral<iType1>::value && std::is_integral<iType2>::value && std::is_integral<iType3>::value && std::is_integral<iType4>::value && std::is_integral<iType5>::value && std::is_integral<iType6>::value), reference_type>::type
-  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 , const iType6 & i6 ) const 
-    { 
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (7 , this->rank() , NULL , m_map , i0 , i1 , i2 , i3, i4 , i5 , i6) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (7 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5,i6) )
-      #endif
-      return m_map.reference(i0,i1,i2,i3,i4,i5,i6); 
+  operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 , const iType6 & i6 ) const
+    {
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (7 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4, i5, i6) )
+      return m_map.reference(i0,i1,i2,i3,i4,i5,i6);
     }
 
 #undef KOKKOS_IMPL_VIEW_OPERATOR_VERIFY
 
   //----------------------------------------
-  // Standard constructor, destructor, and assignment operators... 
+  // Standard constructor, destructor, and assignment operators...
 
   KOKKOS_INLINE_FUNCTION
   ~DynRankView() {}
@@ -840,7 +790,7 @@
   DynRankView & operator = ( const DynRankView & rhs ) { m_track = rhs.m_track; m_map = rhs.m_map; m_rank = rhs.m_rank; return *this; }
 
   KOKKOS_INLINE_FUNCTION
-  DynRankView & operator = ( DynRankView && rhs ) { m_track = rhs.m_track; m_map = rhs.m_map; m_rank = rhs.m_rank; return *this; } 
+  DynRankView & operator = ( DynRankView && rhs ) { m_track = rhs.m_track; m_map = rhs.m_map; m_rank = rhs.m_rank; return *this; }
 
   //----------------------------------------
   // Compatible view copy constructor and assignment
@@ -1068,7 +1018,7 @@
   DynRankView( const Label & arg_label
       , typename std::enable_if<
           Kokkos::Experimental::Impl::is_view_label<Label>::value ,
-        const size_t >::type arg_N0 = ~size_t(0) 
+        const size_t >::type arg_N0 = ~size_t(0)
       , const size_t arg_N1 = ~size_t(0)
       , const size_t arg_N2 = ~size_t(0)
       , const size_t arg_N3 = ~size_t(0)
@@ -1104,7 +1054,7 @@
       , const size_t arg_N6 = ~size_t(0)
       , const size_t arg_N7 = ~size_t(0)
       )
-    : DynRankView(Impl::ViewCtorProp< std::string , Kokkos::Experimental::Impl::WithoutInitializing_t >( arg_prop.label , Kokkos::Experimental::WithoutInitializing ), arg_N0, arg_N1, arg_N2, arg_N3, arg_N4, arg_N5, arg_N6, arg_N7 ) 
+    : DynRankView(Impl::ViewCtorProp< std::string , Kokkos::Experimental::Impl::WithoutInitializing_t >( arg_prop.label , Kokkos::Experimental::WithoutInitializing ), arg_N0, arg_N1, arg_N2, arg_N3, arg_N4, arg_N5, arg_N6, arg_N7 )
     {}
 
   //----------------------------------------
@@ -1182,7 +1132,7 @@
       , const typename traits::array_layout & arg_layout )
     : DynRankView( Impl::ViewCtorProp<pointer_type>(
               reinterpret_cast<pointer_type>(
-                arg_space.get_shmem( map_type::memory_span( 
+                arg_space.get_shmem( map_type::memory_span(
                   Impl::DynRankDimTraits<typename traits::specialize>::createLayout( arg_layout ) //is this correct?
                 ) ) ) )
          , arg_layout )
@@ -1206,7 +1156,7 @@
                        Impl::DynRankDimTraits<typename traits::specialize>::createLayout(
                        typename traits::array_layout
                        ( arg_N0 , arg_N1 , arg_N2 , arg_N3
-                       , arg_N4 , arg_N5 , arg_N6 , arg_N7 ) ) ) ) ) 
+                       , arg_N4 , arg_N5 , arg_N6 , arg_N7 ) ) ) ) )
                     )
                   , typename traits::array_layout
                     ( arg_N0 , arg_N1 , arg_N2 , arg_N3
@@ -1241,7 +1191,7 @@
                     , Kokkos::LayoutRight >::value ||
         std::is_same< typename SrcTraits::array_layout
                     , Kokkos::LayoutStride >::value
-      ) 
+      )
     ), DynRankSubviewTag >::type
   , SrcTraits
   , Args ... >
@@ -1266,19 +1216,19 @@
 
   typedef typename SrcTraits::value_type  value_type ;
 
-  typedef value_type******* data_type ; 
+  typedef value_type******* data_type ;
 
 public:
 
   typedef Kokkos::ViewTraits
     < data_type
-    , array_layout 
+    , array_layout
     , typename SrcTraits::device_type
     , typename SrcTraits::memory_traits > traits_type ;
 
   typedef Kokkos::View
     < data_type
-    , array_layout 
+    , array_layout
     , typename SrcTraits::device_type
     , typename SrcTraits::memory_traits > type ;
 
@@ -1289,17 +1239,17 @@
     static_assert( Kokkos::Impl::is_memory_traits< MemoryTraits >::value , "" );
 
     typedef Kokkos::ViewTraits
-      < data_type 
+      < data_type
       , array_layout
       , typename SrcTraits::device_type
       , MemoryTraits > traits_type ;
 
     typedef Kokkos::View
-      < data_type 
+      < data_type
       , array_layout
       , typename SrcTraits::device_type
       , MemoryTraits > type ;
-  }; 
+  };
 
 
   typedef typename SrcTraits::dimension dimension ;
@@ -1318,7 +1268,7 @@
 
   template < typename T , class ... P >
   KOKKOS_INLINE_FUNCTION
-  static ret_type subview( const unsigned src_rank , Kokkos::Experimental::DynRankView< T , P...> const & src 
+  static ret_type subview( const unsigned src_rank , Kokkos::Experimental::DynRankView< T , P...> const & src
                     , Args ... args )
     {
 
@@ -1339,8 +1289,8 @@
 
       ret_type dst ;
 
-      const SubviewExtents< 7 , rank > extents = 
-        ExtentGenerator< Args ... >::generator( src.m_map.m_offset.m_dim , args... ) ; 
+      const SubviewExtents< 7 , rank > extents =
+        ExtentGenerator< Args ... >::generator( src.m_map.m_offset.m_dim , args... ) ;
 
       dst_offset_type tempdst( src.m_map.m_offset , extents ) ;
 
@@ -1392,12 +1342,12 @@
 
 template< class D , class ... P , class ...Args >
 KOKKOS_INLINE_FUNCTION
-Subdynrankview< ViewTraits<D******* , P...> , Args... > 
+Subdynrankview< ViewTraits<D******* , P...> , Args... >
 subdynrankview( const Kokkos::Experimental::DynRankView< D , P... > &src , Args...args)
   {
     if ( src.rank() > sizeof...(Args) ) //allow sizeof...(Args) >= src.rank(), ignore the remaining args
       { Kokkos::abort("subdynrankview: num of args must be >= rank of the source DynRankView"); }
-  
+
     typedef Kokkos::Experimental::Impl::ViewMapping< Kokkos::Experimental::Impl::DynRankSubviewTag , Kokkos::ViewTraits< D*******, P... > , Args... > metafcn ;
 
     return metafcn::subview( src.rank() , src , args... );
@@ -1406,7 +1356,7 @@
 //Wrapper to allow subview function name
 template< class D , class ... P , class ...Args >
 KOKKOS_INLINE_FUNCTION
-Subdynrankview< ViewTraits<D******* , P...> , Args... > 
+Subdynrankview< ViewTraits<D******* , P...> , Args... >
 subview( const Kokkos::Experimental::DynRankView< D , P... > &src , Args...args)
   {
     return subdynrankview( src , args... );
@@ -1508,7 +1458,7 @@
 };
 
 template< class OutputView >
-struct DynRankViewFill< OutputView , typename std::enable_if< OutputView::Rank == 0 >::type > { 
+struct DynRankViewFill< OutputView , typename std::enable_if< OutputView::Rank == 0 >::type > {
   DynRankViewFill( const OutputView & dst , const typename OutputView::const_value_type & src )
     {
       Kokkos::Impl::DeepCopy< typename OutputView::memory_space , Kokkos::HostSpace >
@@ -1648,9 +1598,9 @@
 
     // If same type, equal layout, equal dimensions, equal span, and contiguous memory then can byte-wise copy
     if ( rank(src) == 0 && rank(dst) == 0 )
-    { 
+    {
       typedef typename dst_type::value_type    value_type ;
-      Kokkos::Impl::DeepCopy< dst_memory_space , src_memory_space >( dst.data() , src.data() , sizeof(value_type) ); 
+      Kokkos::Impl::DeepCopy< dst_memory_space , src_memory_space >( dst.data() , src.data() , sizeof(value_type) );
     }
     else if ( std::is_same< typename DstType::traits::value_type ,
                        typename SrcType::traits::non_const_value_type >::value &&
@@ -1826,7 +1776,7 @@
   typedef DynRankView<T,P...>                   src_type ;
   typedef typename src_type::HostMirror  dst_type ;
 
-  return dst_type( std::string( src.label() ).append("_mirror") 
+  return dst_type( std::string( src.label() ).append("_mirror")
                  , Impl::reconstructLayout(src.layout(), src.rank()) );
 }
 
@@ -1870,7 +1820,7 @@
                     )>::type * = 0
                   )
 {
-  return Kokkos::Experimental::create_mirror( src ); 
+  return Kokkos::Experimental::create_mirror( src );
 }
 
 // Create a mirror view in a new space (specialization for same space)
@@ -1966,3 +1916,4 @@
 
 } //end Kokkos
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/containers/src/Kokkos_DynamicView.hpp lammps-20Jun17/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
--- lammps-19May17/lib/kokkos/containers/src/Kokkos_DynamicView.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/containers/src/Kokkos_DynamicView.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -86,7 +86,7 @@
 
 public:
 
-  typedef Kokkos::Experimental::MemoryPool< typename traits::device_type > memory_pool ;
+  typedef Kokkos::MemoryPool< typename traits::device_type > memory_pool ;
 
 private:
 
@@ -275,6 +275,10 @@
           ch[jc_try] = reinterpret_cast<value_type*>(
             m_pool.allocate( sizeof(value_type) << m_chunk_shift ));
 
+          if ( 0 == ch[jc_try] ) {
+            Kokkos::abort("DynamicView::resize_parallel exhausted memory pool");
+          }
+
           Kokkos::memory_fence();
         }
       }
@@ -436,7 +440,7 @@
     void operator()( unsigned i ) const
       {
         if ( m_destroy && i < m_chunk_max && 0 != m_chunks[i] ) {
-          m_pool.deallocate( m_chunks[i] , m_pool.get_min_block_size() );
+          m_pool.deallocate( m_chunks[i] , m_pool.min_block_size() );
         }
         m_chunks[i] = 0 ;
       }
@@ -495,7 +499,7 @@
     // The memory pool chunk is guaranteed to be a power of two
     , m_chunk_shift(
         Kokkos::Impl::integral_power_of_two(
-          m_pool.get_min_block_size()/sizeof(typename traits::value_type)) )
+          m_pool.min_block_size()/sizeof(typename traits::value_type)) )
     , m_chunk_mask( ( 1 << m_chunk_shift ) - 1 )
     , m_chunk_max( ( arg_size_max + m_chunk_mask ) >> m_chunk_shift )
     {
diff -Naur lammps-19May17/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp lammps-20Jun17/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp
--- lammps-19May17/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -114,7 +114,7 @@
 
 
 template <typename ReportType, typename DeviceType>
-inline int ErrorReporter<ReportType, DeviceType>::getNumReports() 
+inline int ErrorReporter<ReportType, DeviceType>::getNumReports()
 {
   int num_reports = 0;
   Kokkos::deep_copy(num_reports,m_numReportsAttempted);
@@ -194,3 +194,4 @@
 } // namespace kokkos
 
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/containers/src/Kokkos_Functional.hpp lammps-20Jun17/lib/kokkos/containers/src/Kokkos_Functional.hpp
--- lammps-19May17/lib/kokkos/containers/src/Kokkos_Functional.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/containers/src/Kokkos_Functional.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,12 +1,12 @@
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -35,7 +35,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 
@@ -170,4 +170,3 @@
 
 #endif //KOKKOS_FUNCTIONAL_HPP
 
-
diff -Naur lammps-19May17/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp lammps-20Jun17/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
--- lammps-19May17/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -61,7 +61,7 @@
 
 #include <iostream>
 
-#include <stdint.h>
+#include <cstdint>
 #include <stdexcept>
 
 
@@ -847,3 +847,4 @@
 } // namespace Kokkos
 
 #endif //KOKKOS_UNORDERED_MAP_HPP
+
diff -Naur lammps-19May17/lib/kokkos/containers/src/Kokkos_Vector.hpp lammps-20Jun17/lib/kokkos/containers/src/Kokkos_Vector.hpp
--- lammps-19May17/lib/kokkos/containers/src/Kokkos_Vector.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/containers/src/Kokkos_Vector.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -281,3 +281,4 @@
 
 }
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp lammps-20Jun17/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp
--- lammps-19May17/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -46,7 +46,7 @@
 
 #include <Kokkos_Macros.hpp>
 #include <impl/Kokkos_BitOps.hpp>
-#include <stdint.h>
+#include <cstdint>
 
 #include <cstdio>
 #include <climits>
diff -Naur lammps-19May17/lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp lammps-20Jun17/lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp
--- lammps-19May17/lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,12 +1,12 @@
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -35,7 +35,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 
@@ -43,7 +43,7 @@
 #define KOKKOS_FUNCTIONAL_IMPL_HPP
 
 #include <Kokkos_Macros.hpp>
-#include <stdint.h>
+#include <cstdint>
 
 namespace Kokkos { namespace Impl {
 
@@ -193,3 +193,4 @@
 }} // namespace Kokkos::Impl
 
 #endif //KOKKOS_FUNCTIONAL_IMPL_HPP
+
diff -Naur lammps-19May17/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp lammps-20Jun17/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp
--- lammps-19May17/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -45,7 +45,7 @@
 #define KOKKOS_UNORDERED_MAP_IMPL_HPP
 
 #include <Kokkos_Core_fwd.hpp>
-#include <stdint.h>
+#include <cstdint>
 
 #include <cstdio>
 #include <climits>
@@ -295,3 +295,4 @@
 }} //Kokkos::Impl
 
 #endif // KOKKOS_UNORDERED_MAP_IMPL_HPP
+
diff -Naur lammps-19May17/lib/kokkos/containers/unit_tests/Makefile lammps-20Jun17/lib/kokkos/containers/unit_tests/Makefile
--- lammps-19May17/lib/kokkos/containers/unit_tests/Makefile	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/containers/unit_tests/Makefile	2017-06-15 09:50:15.051966000 -0600
@@ -8,7 +8,7 @@
 	echo "End Build"
 
 ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
-  CXX = $(KOKKOS_PATH)/config/nvcc_wrapper
+  CXX = $(KOKKOS_PATH)/bin/nvcc_wrapper
 else
   CXX = g++
 endif
@@ -21,8 +21,8 @@
 
 KOKKOS_CXXFLAGS += -I$(GTEST_PATH) -I${KOKKOS_PATH}/containers/unit_tests
 
-TEST_TARGETS = 
-TARGETS = 
+TEST_TARGETS =
+TARGETS =
 
 ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
 	OBJ_CUDA = TestCuda.o UnitTestMain.o gtest-all.o
@@ -49,16 +49,16 @@
 endif
 
 KokkosContainers_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_UnitTest_Cuda
+	$(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_Cuda
 
 KokkosContainers_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_UnitTest_Threads
+	$(LINK) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_Threads
 
 KokkosContainers_UnitTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_UnitTest_OpenMP
+	$(LINK) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_OpenMP
 
 KokkosContainers_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_UnitTest_Serial
+	$(LINK) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_Serial
 
 test-cuda: KokkosContainers_UnitTest_Cuda
 	./KokkosContainers_UnitTest_Cuda
@@ -76,7 +76,7 @@
 
 test: $(TEST_TARGETS)
 
-clean: kokkos-clean 
+clean: kokkos-clean
 	rm -f *.o $(TARGETS)
 
 # Compilation rules
@@ -84,6 +84,5 @@
 %.o:%.cpp $(KOKKOS_CPP_DEPENDS)
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $<
 
-gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc 
+gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $(GTEST_PATH)/gtest/gtest-all.cc
-
diff -Naur lammps-19May17/lib/kokkos/containers/unit_tests/TestComplex.hpp lammps-20Jun17/lib/kokkos/containers/unit_tests/TestComplex.hpp
--- lammps-19May17/lib/kokkos/containers/unit_tests/TestComplex.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/containers/unit_tests/TestComplex.hpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,263 +0,0 @@
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-
-
-#ifndef KOKKOS_TEST_COMPLEX_HPP
-#define KOKKOS_TEST_COMPLEX_HPP
-
-#include <Kokkos_Complex.hpp>
-#include <gtest/gtest.h>
-#include <iostream>
-
-namespace Test {
-
-namespace Impl {
-  template <typename RealType>
-  void testComplexConstructors () {
-    typedef Kokkos::complex<RealType> complex_type;
-
-    complex_type z1;
-    complex_type z2 (0.0, 0.0);
-    complex_type z3 (1.0, 0.0);
-    complex_type z4 (0.0, 1.0);
-    complex_type z5 (-1.0, -2.0);
-
-    ASSERT_TRUE( z1 == z2 );
-    ASSERT_TRUE( z1 != z3 );
-    ASSERT_TRUE( z1 != z4 );
-    ASSERT_TRUE( z1 != z5 );
-
-    ASSERT_TRUE( z2 != z3 );
-    ASSERT_TRUE( z2 != z4 );
-    ASSERT_TRUE( z2 != z5 );
-
-    ASSERT_TRUE( z3 != z4 );
-    ASSERT_TRUE( z3 != z5 );
-
-    complex_type z6 (-1.0, -2.0);
-    ASSERT_TRUE( z5 == z6 );
-
-    // Make sure that complex has value semantics, in particular, that
-    // equality tests use values and not pointers, so that
-    // reassignment actually changes the value.
-    z1 = complex_type (-3.0, -4.0);
-    ASSERT_TRUE( z1.real () == -3.0 );
-    ASSERT_TRUE( z1.imag () == -4.0 );
-    ASSERT_TRUE( z1 != z2 );
-
-    complex_type z7 (1.0);
-    ASSERT_TRUE( z3 == z7 );
-    ASSERT_TRUE( z7 == 1.0 );
-    ASSERT_TRUE( z7 != -1.0 );
-
-    z7 = complex_type (5.0);
-    ASSERT_TRUE( z7.real () == 5.0 );
-    ASSERT_TRUE( z7.imag () == 0.0 );
-  }
-
-  template <typename RealType>
-  void testPlus () {
-    typedef Kokkos::complex<RealType> complex_type;
-
-    complex_type z1 (1.0, -1.0);
-    complex_type z2 (-1.0, 1.0);
-    complex_type z3 = z1 + z2;
-    ASSERT_TRUE( z3 == complex_type (0.0, 0.0) );
-  }
-
-  template <typename RealType>
-  void testMinus () {
-    typedef Kokkos::complex<RealType> complex_type;
-
-    // Test binary minus.
-    complex_type z1 (1.0, -1.0);
-    complex_type z2 (-1.0, 1.0);
-    complex_type z3 = z1 - z2;
-    ASSERT_TRUE( z3 == complex_type (2.0, -2.0) );
-
-    // Test unary minus.
-    complex_type z4 (3.0, -4.0);
-    ASSERT_TRUE( -z1 == complex_type (-3.0, 4.0) );
-  }
-
-  template <typename RealType>
-  void testTimes () {
-    typedef Kokkos::complex<RealType> complex_type;
-
-    complex_type z1 (1.0, -1.0);
-    complex_type z2 (-1.0, 1.0);
-    complex_type z3 = z1 * z2;
-    ASSERT_TRUE( z3 == complex_type (0.0, 2.0) );
-
-    // Make sure that std::complex * Kokkos::complex works too.
-    std::complex<RealType> z4 (-1.0, 1.0);
-    complex_type z5 = z4 * z1;
-    ASSERT_TRUE( z5 == complex_type (0.0, 2.0) );
-  }
-
-  template <typename RealType>
-  void testDivide () {
-    typedef Kokkos::complex<RealType> complex_type;
-
-    // Test division of a complex number by a real number.
-    complex_type z1 (1.0, -1.0);
-    complex_type z2 (1.0 / 2.0, -1.0 / 2.0);
-    ASSERT_TRUE( z1 / 2.0 == z2 );
-
-    // (-1+2i)/(1-i) == ((-1+2i)(1+i)) / ((1-i)(1+i))
-    // (-1+2i)(1+i) == -3 + i
-    complex_type z3 (-1.0, 2.0);
-    complex_type z4 (1.0, -1.0);
-    complex_type z5 (-3.0, 1.0);
-    ASSERT_TRUE(z3 * Kokkos::conj (z4) == z5 );
-
-    // Test division of a complex number by a complex number.
-    // This assumes that RealType is a floating-point type.
-    complex_type z6 (Kokkos::real (z5) / 2.0,
-                     Kokkos::imag (z5) / 2.0);
-
-    complex_type z7 = z3 / z4;
-    ASSERT_TRUE( z7 == z6 );
-  }
-
-  template <typename RealType>
-  void testOutsideKernel () {
-    testComplexConstructors<RealType> ();
-    testPlus<RealType> ();
-    testTimes<RealType> ();
-    testDivide<RealType> ();
-  }
-
-
-  template<typename RealType, typename Device>
-  void testCreateView () {
-    typedef Kokkos::complex<RealType> complex_type;
-    Kokkos::View<complex_type*, Device> x ("x", 10);
-    ASSERT_TRUE( x.dimension_0 () == 10 );
-
-    // Test that View assignment works.
-    Kokkos::View<complex_type*, Device> x_nonconst = x;
-    Kokkos::View<const complex_type*, Device> x_const = x;
-  }
-
-  template<typename RealType, typename Device>
-  class Fill {
-  public:
-    typedef typename Device::execution_space execution_space;
-
-    typedef Kokkos::View<Kokkos::complex<RealType>*, Device> view_type;
-    typedef typename view_type::size_type size_type;
-
-    KOKKOS_INLINE_FUNCTION
-    void operator () (const size_type i) const {
-      x_(i) = val_;
-    }
-
-    Fill (const view_type& x, const Kokkos::complex<RealType>& val) :
-      x_ (x), val_ (val)
-    {}
-
-  private:
-    view_type x_;
-    const Kokkos::complex<RealType> val_;
-  };
-
-  template<typename RealType, typename Device>
-  class Sum {
-  public:
-    typedef typename Device::execution_space execution_space;
-
-    typedef Kokkos::View<const Kokkos::complex<RealType>*, Device> view_type;
-    typedef typename view_type::size_type size_type;
-    typedef Kokkos::complex<RealType> value_type;
-
-    KOKKOS_INLINE_FUNCTION
-    void operator () (const size_type i, Kokkos::complex<RealType>& sum) const {
-      sum += x_(i);
-    }
-
-    Sum (const view_type& x) : x_ (x) {}
-
-  private:
-    view_type x_;
-  };
-
-  template<typename RealType, typename Device>
-  void testInsideKernel () {
-    typedef Kokkos::complex<RealType> complex_type;
-    typedef Kokkos::View<complex_type*, Device> view_type;
-    typedef typename view_type::size_type size_type;
-
-    const size_type N = 1000;
-    view_type x ("x", N);
-    ASSERT_TRUE( x.dimension_0 () == N );
-
-    // Kokkos::parallel_reduce (N, [=] (const size_type i, complex_type& result) {
-    //     result += x[i];
-    //   });
-
-    Kokkos::parallel_for (N, Fill<RealType, Device> (x, complex_type (1.0, -1.0)));
-
-    complex_type sum;
-    Kokkos::parallel_reduce (N, Sum<RealType, Device> (x), sum);
-
-    ASSERT_TRUE( sum.real () == 1000.0 && sum.imag () == -1000.0 );
-  }
-} // namespace Impl
-
-
-template <typename Device>
-void testComplex ()
-{
-  Impl::testOutsideKernel<float> ();
-  Impl::testOutsideKernel<double> ();
-
-  Impl::testCreateView<float, Device> ();
-  Impl::testCreateView<double, Device> ();
-
-  Impl::testInsideKernel<float, Device> ();
-  Impl::testInsideKernel<double, Device> ();
-}
-
-
-} // namespace Test
-
-#endif // KOKKOS_TEST_COMPLEX_HPP
diff -Naur lammps-19May17/lib/kokkos/containers/unit_tests/TestCuda.cpp lammps-20Jun17/lib/kokkos/containers/unit_tests/TestCuda.cpp
--- lammps-19May17/lib/kokkos/containers/unit_tests/TestCuda.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/containers/unit_tests/TestCuda.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,14 +36,17 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_CUDA
+
 #include <iostream>
 #include <iomanip>
-#include <stdint.h>
+#include <cstdint>
 
 #include <gtest/gtest.h>
 
@@ -69,7 +72,6 @@
 //----------------------------------------------------------------------------
 
 
-#ifdef KOKKOS_ENABLE_CUDA
 
 namespace Test {
 
@@ -237,5 +239,7 @@
 
 }
 
+#else
+void KOKKOS_CONTAINERS_UNIT_TESTS_TESTCUDA_PREVENT_EMPTY_LINK_ERROR() {}
 #endif  /* #ifdef KOKKOS_ENABLE_CUDA */
 
diff -Naur lammps-19May17/lib/kokkos/containers/unit_tests/TestDualView.hpp lammps-20Jun17/lib/kokkos/containers/unit_tests/TestDualView.hpp
--- lammps-19May17/lib/kokkos/containers/unit_tests/TestDualView.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/containers/unit_tests/TestDualView.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -119,3 +119,4 @@
 } // namespace Test
 
 #endif //KOKKOS_TEST_UNORDERED_MAP_HPP
+
diff -Naur lammps-19May17/lib/kokkos/containers/unit_tests/TestDynamicView.hpp lammps-20Jun17/lib/kokkos/containers/unit_tests/TestDynamicView.hpp
--- lammps-19May17/lib/kokkos/containers/unit_tests/TestDynamicView.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/containers/unit_tests/TestDynamicView.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -61,7 +61,7 @@
   typedef typename Space::execution_space  execution_space ;
   typedef typename Space::memory_space     memory_space ;
 
-  typedef Kokkos::Experimental::MemoryPool<typename Space::device_type> memory_pool_type;
+  typedef Kokkos::MemoryPool<typename Space::device_type> memory_pool_type;
 
   typedef Kokkos::Experimental::DynamicView<Scalar*,Space> view_type;
   typedef typename view_type::const_type const_view_type ;
@@ -131,7 +131,12 @@
 
 // printf("TestDynamicView::run(%d) construct memory pool\n",arg_total_size);
 
-    memory_pool_type pool( memory_space() , arg_total_size * sizeof(Scalar) * 1.2 );
+    memory_pool_type pool( memory_space()
+                         , arg_total_size * sizeof(Scalar) * 1.2
+                         ,     500 /* min block size in bytes */
+                         ,   30000 /* max block size in bytes */
+                         , 1000000 /* min superblock size in bytes */
+                         );
 
 // printf("TestDynamicView::run(%d) construct dynamic view\n",arg_total_size);
 
diff -Naur lammps-19May17/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp lammps-20Jun17/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp
--- lammps-19May17/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -225,3 +225,4 @@
 
 } // namespace Test
 #endif // #ifndef KOKKOS_TEST_ERROR_REPORTING_HPP
+
diff -Naur lammps-19May17/lib/kokkos/containers/unit_tests/TestOpenMP.cpp lammps-20Jun17/lib/kokkos/containers/unit_tests/TestOpenMP.cpp
--- lammps-19May17/lib/kokkos/containers/unit_tests/TestOpenMP.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/containers/unit_tests/TestOpenMP.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,11 +36,14 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_OPENMP
+
 #include <gtest/gtest.h>
 
 #include <Kokkos_Core.hpp>
@@ -56,7 +59,6 @@
 #include <TestVector.hpp>
 #include <TestDualView.hpp>
 #include <TestDynamicView.hpp>
-#include <TestComplex.hpp>
 
 #include <Kokkos_DynRankView.hpp>
 #include <TestDynViewAPI.hpp>
@@ -68,7 +70,6 @@
 
 namespace Test {
 
-#ifdef KOKKOS_ENABLE_OPENMP
 class openmp : public ::testing::Test {
 protected:
   static void SetUpTestCase()
@@ -91,11 +92,6 @@
   }
 };
 
-TEST_F( openmp, complex )
-{
-  testComplex<Kokkos::OpenMP> ();
-}
-
 TEST_F( openmp, dyn_view_api) {
   TestDynViewAPI< double , Kokkos::OpenMP >();
 }
@@ -172,7 +168,6 @@
 #undef OPENMP_DEEP_COPY
 #undef OPENMP_VECTOR_COMBINE_TEST
 #undef OPENMP_DUALVIEW_COMBINE_TEST
-#endif
 
 
 TEST_F( openmp , dynamic_view )
@@ -204,3 +199,7 @@
 
 } // namespace test
 
+#else
+void KOKKOS_CONTAINERS_UNIT_TESTS_TESTOPENMP_PREVENT_EMPTY_LINK_ERROR() {}
+#endif
+
diff -Naur lammps-19May17/lib/kokkos/containers/unit_tests/TestSerial.cpp lammps-20Jun17/lib/kokkos/containers/unit_tests/TestSerial.cpp
--- lammps-19May17/lib/kokkos/containers/unit_tests/TestSerial.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/containers/unit_tests/TestSerial.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,19 +36,18 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_SERIAL
+
 #include <gtest/gtest.h>
 
 #include <Kokkos_Core.hpp>
 
-#if ! defined(KOKKOS_ENABLE_SERIAL)
-#  error "It doesn't make sense to build this file unless the Kokkos::Serial device is enabled.  If you see this message, it probably means that there is an error in Kokkos' CMake build infrastructure."
-#else
-
 #include <Kokkos_Bitset.hpp>
 #include <Kokkos_UnorderedMap.hpp>
 #include <Kokkos_Vector.hpp>
@@ -59,7 +58,6 @@
 #include <TestVector.hpp>
 #include <TestDualView.hpp>
 #include <TestDynamicView.hpp>
-#include <TestComplex.hpp>
 
 #include <iomanip>
 
@@ -105,11 +103,6 @@
   TestStaticCrsGraph::run_test_graph3< Kokkos::Serial >(75, 100000);
 }
 
-TEST_F( serial, complex )
-{
-  testComplex<Kokkos::Serial> ();
-}
-
 TEST_F( serial, bitset )
 {
   test_bitset<Kokkos::Serial> ();
@@ -190,6 +183,7 @@
 
 } // namespace Test
 
+#else
+void KOKKOS_CONTAINERS_UNIT_TESTS_TESTSERIAL_PREVENT_EMPTY_LINK_ERROR() {}
 #endif // KOKKOS_ENABLE_SERIAL
 
-
diff -Naur lammps-19May17/lib/kokkos/containers/unit_tests/TestStaticCrsGraph.hpp lammps-20Jun17/lib/kokkos/containers/unit_tests/TestStaticCrsGraph.hpp
--- lammps-19May17/lib/kokkos/containers/unit_tests/TestStaticCrsGraph.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/containers/unit_tests/TestStaticCrsGraph.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -184,4 +184,3 @@
 }
 } /* namespace TestStaticCrsGraph */
 
-
diff -Naur lammps-19May17/lib/kokkos/containers/unit_tests/TestThreads.cpp lammps-20Jun17/lib/kokkos/containers/unit_tests/TestThreads.cpp
--- lammps-19May17/lib/kokkos/containers/unit_tests/TestThreads.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/containers/unit_tests/TestThreads.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,17 +36,18 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_THREADS
+
 #include <gtest/gtest.h>
 
 #include <Kokkos_Core.hpp>
 
-#if defined( KOKKOS_ENABLE_PTHREAD )
-
 #include <Kokkos_Bitset.hpp>
 #include <Kokkos_UnorderedMap.hpp>
 
@@ -201,6 +202,7 @@
 
 } // namespace Test
 
-
-#endif /* #if defined( KOKKOS_ENABLE_PTHREAD ) */
+#else
+void KOKKOS_CONTAINERS_UNIT_TESTS_TESTTHREADS_PREVENT_EMPTY_LINK_ERROR() {}
+#endif /* #if defined( KOKKOS_ENABLE_THREADS ) */
 
diff -Naur lammps-19May17/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp lammps-20Jun17/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp
--- lammps-19May17/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,12 +1,12 @@
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -35,7 +35,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 
@@ -311,3 +311,4 @@
 } // namespace Test
 
 #endif //KOKKOS_TEST_UNORDERED_MAP_HPP
+
diff -Naur lammps-19May17/lib/kokkos/containers/unit_tests/TestVector.hpp lammps-20Jun17/lib/kokkos/containers/unit_tests/TestVector.hpp
--- lammps-19May17/lib/kokkos/containers/unit_tests/TestVector.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/containers/unit_tests/TestVector.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,12 +1,12 @@
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -35,7 +35,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 
@@ -129,3 +129,4 @@
 } // namespace Test
 
 #endif //KOKKOS_TEST_UNORDERED_MAP_HPP
+
diff -Naur lammps-19May17/lib/kokkos/core/cmake/KokkosCore_config.h.in lammps-20Jun17/lib/kokkos/core/cmake/KokkosCore_config.h.in
--- lammps-19May17/lib/kokkos/core/cmake/KokkosCore_config.h.in	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/cmake/KokkosCore_config.h.in	2017-06-15 09:50:15.051966000 -0600
@@ -1,15 +1,38 @@
-#ifndef KOKKOS_CORE_CONFIG_H
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Don't include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
 #define KOKKOS_CORE_CONFIG_H
+#endif
 
 /* The trivial 'src/build_common.sh' creates a config
  * that must stay in sync with this file.
  */
 #cmakedefine KOKKOS_FOR_SIERRA
 
-#if !defined( KOKKOS_FOR_SIERRA )
+#ifndef KOKKOS_FOR_SIERRA
 
-#cmakedefine KOKKOS_HAVE_MPI
 #cmakedefine KOKKOS_HAVE_CUDA
+#cmakedefine KOKKOS_HAVE_OPENMP
+#cmakedefine KOKKOS_HAVE_PTHREAD
+#cmakedefine KOKKOS_HAVE_QTHREADS
+#cmakedefine KOKKOS_HAVE_SERIAL
+#cmakedefine KOKKOS_HAVE_Winthread
+
+#cmakedefine KOKKOS_HAVE_HWLOC
+#cmakedefine KOKKOS_ENABLE_HBWSPACE
+#cmakedefine KOKKOS_ENABLE_LIBRT
+
+#cmakedefine KOKKOS_HAVE_DEBUG
+#cmakedefine KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK
+#cmakedefine KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK
+#cmakedefine KOKKOS_ENABLE_PROFILING
+#cmakedefine KOKKOS_ENABLE_PROFILING_LOAD_PRINT
+
+#cmakedefine KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION
+
+#ifdef KOKKOS_HAVE_CUDA
+
+#cmakedefine KOKKOS_ENABLE_CUDA_LDG_INTRINSIC
 
 // mfh 16 Sep 2014: If passed in on the command line, that overrides
 // any value of KOKKOS_USE_CUDA_UVM here.  Doing this should prevent build
@@ -23,26 +46,8 @@
 // hesitate to do that now, because I'm not sure if all the files are
 // including KokkosCore_config.h (or a header file that includes it) like
 // they should.
-
-#if ! defined(KOKKOS_USE_CUDA_UVM)
+#ifndef KOKKOS_USE_CUDA_UVM
 #cmakedefine KOKKOS_USE_CUDA_UVM
-#endif // ! defined(KOKKOS_USE_CUDA_UVM)
-
-#cmakedefine KOKKOS_HAVE_PTHREAD
-#cmakedefine KOKKOS_HAVE_SERIAL
-#cmakedefine KOKKOS_HAVE_QTHREADS
-#cmakedefine KOKKOS_HAVE_Winthread
-#cmakedefine KOKKOS_HAVE_OPENMP
-#cmakedefine KOKKOS_HAVE_HWLOC
-#cmakedefine KOKKOS_HAVE_DEBUG
-#cmakedefine KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK
-#cmakedefine KOKKOS_HAVE_CXX11
-#cmakedefine KOKKOS_HAVE_CUSPARSE
-#cmakedefine KOKKOS_ENABLE_PROFILING_INTERNAL
-#ifdef KOKKOS_ENABLE_PROFILING_INTERNAL
-#define KOKKOS_ENABLE_PROFILING 1
-#else
-#define KOKKOS_ENABLE_PROFILING 0
 #endif
 
 #cmakedefine KOKKOS_HAVE_CUDA_RDC
@@ -55,13 +60,51 @@
 #define KOKKOS_CUDA_USE_LAMBDA 1
 #endif
 
+#endif
+
+#cmakedefine KOKKOS_CUDA_CLANG_WORKAROUND
+
+#ifndef __CUDA_ARCH__
+#cmakedefine KOKKOS_ENABLE_ISA_X86_64
+#cmakedefine KOKKOS_ENABLE_ISA_KNC
+#cmakedefine KOKKOS_ENABLE_ISA_POWERPCLE
+#endif
+
+#cmakedefine KOKKOS_ARCH_ARMV80 1
+#cmakedefine KOKKOS_ARCH_ARMV81 1
+#cmakedefine KOKKOS_ARCH_ARMV8_THUNDERX 1
+#cmakedefine KOKKOS_ARCH_AVX 1
+#cmakedefine KOKKOS_ARCH_AVX2 1
+#cmakedefine KOKKOS_ARCH_AVX512MIC 1
+#cmakedefine KOKKOS_ARCH_AVX512XEON 1
+#cmakedefine KOKKOS_ARCH_KNC 1
+#cmakedefine KOKKOS_ARCH_POWER8 1
+#cmakedefine KOKKOS_ARCH_POWER9 1
+#cmakedefine KOKKOS_ARCH_KEPLER 1
+#cmakedefine KOKKOS_ARCH_KEPLER30 1
+#cmakedefine KOKKOS_ARCH_KEPLER32 1
+#cmakedefine KOKKOS_ARCH_KEPLER35 1
+#cmakedefine KOKKOS_ARCH_KEPLER37 1
+#cmakedefine KOKKOS_ARCH_MAXWELL 1
+#cmakedefine KOKKOS_ARCH_MAXWELL50 1
+#cmakedefine KOKKOS_ARCH_MAXWELL52 1
+#cmakedefine KOKKOS_ARCH_MAXWELL53 1
+#cmakedefine KOKKOS_ARCH_PASCAL 1
+#cmakedefine KOKKOS_ARCH_PASCAL60 1
+#cmakedefine KOKKOS_ARCH_PASCAL61 1
+
 // Don't forbid users from defining this macro on the command line,
 // but still make sure that CMake logic can control its definition.
-#if ! defined(KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA)
+#ifndef KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA
 #cmakedefine KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA 1
-#endif // KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA
+#endif
 
+// TODO: These are currently not used in Kokkos.  Should they be removed?
+#cmakedefine KOKKOS_HAVE_MPI
+#cmakedefine KOKKOS_HAVE_CUSPARSE
+
+// TODO: No longer options in Kokkos.  Need to be removed.
 #cmakedefine KOKKOS_USING_DEPRECATED_VIEW
+#cmakedefine KOKKOS_HAVE_CXX11
 
 #endif // KOKKOS_FOR_SIERRA
-#endif // KOKKOS_CORE_CONFIG_H
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/CMakeLists.txt lammps-20Jun17/lib/kokkos/core/perf_test/CMakeLists.txt
--- lammps-19May17/lib/kokkos/core/perf_test/CMakeLists.txt	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/perf_test/CMakeLists.txt	2017-06-15 09:50:15.051966000 -0600
@@ -1,11 +1,18 @@
 
-INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINRARY_DIR})
+INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR})
 INCLUDE_DIRECTORIES(REQUIRED_DURING_INSTALLATION_TESTING ${CMAKE_CURRENT_SOURCE_DIR})
 
+# warning: PerfTest_CustomReduction.cpp uses
+# ../../algorithms/src/Kokkos_Random.hpp
+# we'll just allow it to be included, but note
+# that in TriBITS KokkosAlgorithms can be disabled...
+INCLUDE_DIRECTORIES("${CMAKE_CURRENT_SOURCE_DIR}/../../algorithms/src")
+
 SET(SOURCES
   PerfTestMain.cpp
-  PerfTestHost.cpp
-  PerfTestCuda.cpp
+  PerfTestGramSchmidt.cpp
+  PerfTestHexGrad.cpp
+  PerfTest_CustomReduction.cpp
   )
 
 # Per #374, we always want to build this test, but we only want to run
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/Makefile lammps-20Jun17/lib/kokkos/core/perf_test/Makefile
--- lammps-19May17/lib/kokkos/core/perf_test/Makefile	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/perf_test/Makefile	2017-06-15 09:50:15.051966000 -0600
@@ -8,12 +8,14 @@
 	echo "End Build"
 
 ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
-  CXX = $(KOKKOS_PATH)/config/nvcc_wrapper
+  CXX = $(KOKKOS_PATH)/bin/nvcc_wrapper
+  KOKKOS_CUDA_OPTIONS=enable_lambda
 else
   CXX = g++
 endif
 
-CXXFLAGS = -O3
+CXXFLAGS = -O3 
+#CXXFLAGS += -DGENERIC_REDUCER
 LINK ?= $(CXX)
 LDFLAGS ?= -lpthread
 
@@ -21,23 +23,49 @@
 
 KOKKOS_CXXFLAGS += -I$(GTEST_PATH) -I${KOKKOS_PATH}/core/perf_test
 
-TEST_TARGETS = 
-TARGETS = 
+TEST_TARGETS =
+TARGETS =
 
-OBJ_PERF = PerfTestHost.o PerfTestCuda.o PerfTestMain.o gtest-all.o
+#
+
+OBJ_PERF = PerfTestMain.o gtest-all.o
+OBJ_PERF += PerfTestGramSchmidt.o
+OBJ_PERF += PerfTestHexGrad.o
+OBJ_PERF += PerfTest_CustomReduction.o
 TARGETS += KokkosCore_PerformanceTest
 TEST_TARGETS += test-performance
 
+#
+
 OBJ_ATOMICS = test_atomic.o 
 TARGETS += KokkosCore_PerformanceTest_Atomics
 TEST_TARGETS += test-atomic
 
+#
+
+OBJ_MEMPOOL = test_mempool.o 
+TARGETS += KokkosCore_PerformanceTest_Mempool
+TEST_TARGETS += test-mempool
+
+#
+
+OBJ_TASKDAG = test_taskdag.o 
+TARGETS += KokkosCore_PerformanceTest_TaskDAG
+TEST_TARGETS += test-taskdag
+
+#
 
 KokkosCore_PerformanceTest: $(OBJ_PERF) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_PERF) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_PerformanceTest
+	$(LINK) $(EXTRA_PATH) $(OBJ_PERF) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_PerformanceTest
 
 KokkosCore_PerformanceTest_Atomics: $(OBJ_ATOMICS) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_ATOMICS) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_PerformanceTest_Atomics
+	$(LINK) $(EXTRA_PATH) $(OBJ_ATOMICS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_PerformanceTest_Atomics
+
+KokkosCore_PerformanceTest_Mempool: $(OBJ_MEMPOOL) $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_MEMPOOL) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_PerformanceTest_Mempool
+
+KokkosCore_PerformanceTest_TaskDAG: $(OBJ_TASKDAG) $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_TASKDAG) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_PerformanceTest_TaskDAG
 
 test-performance: KokkosCore_PerformanceTest
 	./KokkosCore_PerformanceTest
@@ -45,12 +73,18 @@
 test-atomic: KokkosCore_PerformanceTest_Atomics
 	./KokkosCore_PerformanceTest_Atomics
 
+test-mempool: KokkosCore_PerformanceTest_Mempool
+	./KokkosCore_PerformanceTest_Mempool
+
+test-taskdag: KokkosCore_PerformanceTest_TaskDAG
+	./KokkosCore_PerformanceTest_TaskDAG
+
 
 build_all: $(TARGETS)
 
 test: $(TEST_TARGETS)
 
-clean: kokkos-clean 
+clean: kokkos-clean
 	rm -f *.o $(TARGETS)
 
 # Compilation rules
@@ -58,5 +92,6 @@
 %.o:%.cpp $(KOKKOS_CPP_DEPENDS)
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $<
 
-gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc 
+gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $(GTEST_PATH)/gtest/gtest-all.cc
+
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/PerfTestCuda.cpp lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestCuda.cpp
--- lammps-19May17/lib/kokkos/core/perf_test/PerfTestCuda.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestCuda.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,199 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#include <iostream>
-#include <iomanip>
-#include <algorithm>
-#include <gtest/gtest.h>
-
-#include <Kokkos_Core.hpp>
-
-#if defined( KOKKOS_ENABLE_CUDA )
-
-#include <impl/Kokkos_Timer.hpp>
-
-#include <PerfTestMDRange.hpp>
-
-#include <PerfTestHexGrad.hpp>
-#include <PerfTestBlasKernels.hpp>
-#include <PerfTestGramSchmidt.hpp>
-#include <PerfTestDriver.hpp>
-
-
-namespace Test {
-
-class cuda : public ::testing::Test {
-  protected:
-    static void SetUpTestCase() {
-      Kokkos::HostSpace::execution_space::initialize();
-      Kokkos::Cuda::initialize( Kokkos::Cuda::SelectDevice(0) );
-    }
-    static void TearDownTestCase() {
-      Kokkos::Cuda::finalize();
-      Kokkos::HostSpace::execution_space::finalize();
-    }
-};
-
-//TEST_F( cuda, mdrange_lr ) {
-//  EXPECT_NO_THROW( (run_test_mdrange<Kokkos::Cuda , Kokkos::LayoutRight>( 5, 8, "Kokkos::Cuda" )) );
-//}
-
-//TEST_F( cuda, mdrange_ll ) {
-//  EXPECT_NO_THROW( (run_test_mdrange<Kokkos::Cuda , Kokkos::LayoutLeft>( 5, 8, "Kokkos::Cuda" )) );
-//}
-
-TEST_F( cuda, hexgrad )
-{
-  EXPECT_NO_THROW( run_test_hexgrad< Kokkos::Cuda >( 10 , 20, "Kokkos::Cuda" ) );
-}
-
-TEST_F( cuda, gramschmidt )
-{
-  EXPECT_NO_THROW( run_test_gramschmidt< Kokkos::Cuda >( 10 , 20, "Kokkos::Cuda" ) );
-}
-
-namespace {
-
-template <typename T>
-struct TextureFetch
-{
-  typedef Kokkos::View< T *, Kokkos::CudaSpace> array_type;
-  typedef Kokkos::View< const T *, Kokkos::CudaSpace, Kokkos::MemoryRandomAccess> const_array_type;
-  typedef Kokkos::View< int *, Kokkos::CudaSpace> index_array_type;
-  typedef Kokkos::View< const int *, Kokkos::CudaSpace> const_index_array_type;
-
-  struct FillArray
-  {
-    array_type m_array;
-    FillArray( const array_type & array )
-      : m_array(array)
-    {}
-
-    void apply() const
-    {
-      Kokkos::parallel_for( Kokkos::RangePolicy<Kokkos::Cuda,int>(0,m_array.dimension_0()), *this);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    void operator()(int i) const { m_array(i) = i; }
-  };
-
-  struct RandomIndexes
-  {
-    index_array_type m_indexes;
-    typename index_array_type::HostMirror m_host_indexes;
-    RandomIndexes( const index_array_type & indexes)
-      : m_indexes(indexes)
-      , m_host_indexes(Kokkos::create_mirror(m_indexes))
-    {}
-
-    void apply() const
-    {
-      Kokkos::parallel_for( Kokkos::RangePolicy<Kokkos::HostSpace::execution_space,int>(0,m_host_indexes.dimension_0()), *this);
-      //random shuffle
-      Kokkos::HostSpace::execution_space::fence();
-      std::random_shuffle(m_host_indexes.ptr_on_device(), m_host_indexes.ptr_on_device() + m_host_indexes.dimension_0());
-      Kokkos::deep_copy(m_indexes,m_host_indexes);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    void operator()(int i) const { m_host_indexes(i) = i; }
-  };
-
-  struct RandomReduce
-  {
-    const_array_type       m_array;
-    const_index_array_type m_indexes;
-    RandomReduce( const const_array_type & array, const const_index_array_type & indexes)
-      : m_array(array)
-      , m_indexes(indexes)
-    {}
-
-    void apply(T & reduce) const
-    {
-      Kokkos::parallel_reduce( Kokkos::RangePolicy<Kokkos::Cuda,int>(0,m_array.dimension_0()), *this, reduce);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    void operator()(int i, T & reduce) const
-    { reduce += m_array(m_indexes(i)); }
-  };
-
-  static void run(int size, double & reduce_time, T &reduce)
-  {
-    array_type array("array",size);
-    index_array_type indexes("indexes",size);
-
-    { FillArray f(array); f.apply(); }
-    { RandomIndexes f(indexes); f.apply(); }
-
-    Kokkos::Cuda::fence();
-
-    Kokkos::Timer timer;
-    for (int j=0; j<10; ++j) {
-      RandomReduce f(array,indexes);
-      f.apply(reduce);
-    }
-    Kokkos::Cuda::fence();
-    reduce_time = timer.seconds();
-  }
-};
-
-} // unnamed namespace
-
-TEST_F( cuda, texture_double )
-{
-  printf("Random reduce of double through texture fetch\n");
-  for (int i=1; i<=26; ++i) {
-    int size = 1<<i;
-    double time = 0;
-    double reduce = 0;
-    TextureFetch<double>::run(size,time,reduce);
-    printf("   time = %1.3e   size = 2^%d\n", time, i);
-  }
-}
-
-} // namespace Test
-
-#endif /* #if defined( KOKKOS_ENABLE_CUDA ) */
-
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/PerfTestDriver.hpp lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestDriver.hpp
--- lammps-19May17/lib/kokkos/core/perf_test/PerfTestDriver.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestDriver.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -398,91 +398,5 @@
 }
 
 
-template< class DeviceType >
-void run_test_hexgrad( int exp_beg , int exp_end, const char deviceTypeName[] )
-{
-  std::string label_hexgrad ;
-  label_hexgrad.append( "\"HexGrad< double , " );
-  // mfh 06 Jun 2013: This only appends "DeviceType" (literally) to
-  // the string, not the actual name of the device type.  Thus, I've
-  // modified the function to take the name of the device type.
-  //
-  //label_hexgrad.append( KOKKOS_MACRO_TO_STRING( DeviceType ) );
-  label_hexgrad.append( deviceTypeName );
-  label_hexgrad.append( " >\"" );
-
-  for (int i = exp_beg ; i < exp_end ; ++i) {
-    double min_seconds = 0.0 ;
-    double max_seconds = 0.0 ;
-    double avg_seconds = 0.0 ;
-
-    const int parallel_work_length = 1<<i;
-
-    for ( int j = 0 ; j < NUMBER_OF_TRIALS ; ++j ) {
-      const double seconds = HexGrad< DeviceType >::test(parallel_work_length) ;
-
-      if ( 0 == j ) {
-        min_seconds = seconds ;
-        max_seconds = seconds ;
-      }
-      else {
-        if ( seconds < min_seconds ) min_seconds = seconds ;
-        if ( seconds > max_seconds ) max_seconds = seconds ;
-      }
-      avg_seconds += seconds ;
-    }
-    avg_seconds /= NUMBER_OF_TRIALS ;
-
-    std::cout << label_hexgrad
-      << " , " << parallel_work_length
-      << " , " << min_seconds
-      << " , " << ( min_seconds / parallel_work_length )
-      << std::endl ;
-  }
-}
-
-template< class DeviceType >
-void run_test_gramschmidt( int exp_beg , int exp_end, const char deviceTypeName[] )
-{
-  std::string label_gramschmidt ;
-  label_gramschmidt.append( "\"GramSchmidt< double , " );
-  // mfh 06 Jun 2013: This only appends "DeviceType" (literally) to
-  // the string, not the actual name of the device type.  Thus, I've
-  // modified the function to take the name of the device type.
-  //
-  //label_gramschmidt.append( KOKKOS_MACRO_TO_STRING( DeviceType ) );
-  label_gramschmidt.append( deviceTypeName );
-  label_gramschmidt.append( " >\"" );
-
-  for (int i = exp_beg ; i < exp_end ; ++i) {
-    double min_seconds = 0.0 ;
-    double max_seconds = 0.0 ;
-    double avg_seconds = 0.0 ;
-
-    const int parallel_work_length = 1<<i;
-
-    for ( int j = 0 ; j < NUMBER_OF_TRIALS ; ++j ) {
-      const double seconds = ModifiedGramSchmidt< double , DeviceType >::test(parallel_work_length, 32 ) ;
-
-      if ( 0 == j ) {
-        min_seconds = seconds ;
-        max_seconds = seconds ;
-      }
-      else {
-        if ( seconds < min_seconds ) min_seconds = seconds ;
-        if ( seconds > max_seconds ) max_seconds = seconds ;
-      }
-      avg_seconds += seconds ;
-    }
-    avg_seconds /= NUMBER_OF_TRIALS ;
-
-    std::cout << label_gramschmidt
-      << " , " << parallel_work_length
-      << " , " << min_seconds
-      << " , " << ( min_seconds / parallel_work_length )
-      << std::endl ;
-  }
-}
-
 }
 
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp
--- lammps-19May17/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,283 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core.hpp>
+#include <gtest/gtest.h>
+#include <PerfTest_Category.hpp>
+
+#include <cmath>
+#include <PerfTestBlasKernels.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Test {
+
+// Reduction   : result = dot( Q(:,j) , Q(:,j) );
+// PostProcess : R(j,j) = result ; inv = 1 / result ;
+template< class VectorView , class ValueView  >
+struct InvNorm2 : public Kokkos::DotSingle< VectorView > {
+
+  typedef typename Kokkos::DotSingle< VectorView >::value_type value_type ;
+
+  ValueView  Rjj ;
+  ValueView  inv ;
+
+  InvNorm2( const VectorView & argX ,
+            const ValueView  & argR ,
+            const ValueView  & argInv )
+    : Kokkos::DotSingle< VectorView >( argX )
+    , Rjj( argR )
+    , inv( argInv )
+    {}
+
+  KOKKOS_INLINE_FUNCTION
+  void final( value_type & result ) const
+  {
+    result = std::sqrt( result );
+    Rjj() = result ;
+    inv() = ( 0 < result ) ? 1.0 / result : 0 ;
+  }
+};
+
+template< class VectorView , class ValueView >
+inline
+void invnorm2( const VectorView & x ,
+               const ValueView  & r ,
+               const ValueView  & r_inv )
+{
+  Kokkos::parallel_reduce( x.dimension_0() , InvNorm2< VectorView , ValueView >( x , r , r_inv ) );
+}
+
+// PostProcess : tmp = - ( R(j,k) = result );
+template< class VectorView , class ValueView  >
+struct DotM : public Kokkos::Dot< VectorView > {
+
+  typedef typename Kokkos::Dot< VectorView >::value_type value_type ;
+
+  ValueView  Rjk ;
+  ValueView  tmp ;
+
+  DotM( const VectorView & argX ,
+        const VectorView & argY ,
+        const ValueView & argR ,
+        const ValueView & argTmp )
+    : Kokkos::Dot< VectorView >( argX , argY )
+    , Rjk( argR )
+    , tmp( argTmp )
+    {}
+
+  KOKKOS_INLINE_FUNCTION
+  void final( value_type & result ) const
+  {
+     Rjk()  = result ;
+     tmp()  = - result ;
+  }
+};
+
+template< class VectorView , class ValueView >
+inline
+void dot_neg( const VectorView & x ,
+              const VectorView & y ,
+              const ValueView  & r ,
+              const ValueView  & r_neg )
+{
+  Kokkos::parallel_reduce( x.dimension_0() , DotM< VectorView , ValueView >( x , y , r , r_neg ) );
+}
+
+
+template< typename Scalar , class DeviceType >
+struct ModifiedGramSchmidt
+{
+  typedef DeviceType  execution_space ;
+  typedef typename execution_space::size_type  size_type ;
+
+  typedef Kokkos::View< Scalar** ,
+                        Kokkos::LayoutLeft ,
+                        execution_space > multivector_type ;
+
+  typedef Kokkos::View< Scalar* ,
+                        Kokkos::LayoutLeft ,
+                        execution_space > vector_type ;
+
+  typedef Kokkos::View< Scalar ,
+                        Kokkos::LayoutLeft ,
+                        execution_space > value_view ;
+
+
+  multivector_type Q ;
+  multivector_type R ;
+
+  static double factorization( const multivector_type Q_ ,
+                               const multivector_type R_ )
+  {
+    const size_type count  = Q_.dimension_1();
+    value_view tmp("tmp");
+    value_view one("one");
+
+    Kokkos::deep_copy( one , (Scalar) 1 );
+
+    Kokkos::Timer timer ;
+
+    for ( size_type j = 0 ; j < count ; ++j ) {
+      // Reduction   : tmp = dot( Q(:,j) , Q(:,j) );
+      // PostProcess : tmp = std::sqrt( tmp ); R(j,j) = tmp ; tmp = 1 / tmp ;
+      const vector_type Qj  = Kokkos::subview( Q_ , Kokkos::ALL() , j );
+      const value_view  Rjj = Kokkos::subview( R_ , j , j );
+
+      invnorm2( Qj , Rjj , tmp );
+
+      // Q(:,j) *= ( 1 / R(j,j) ); => Q(:,j) *= tmp ;
+      Kokkos::scale( tmp , Qj );
+
+      for ( size_t k = j + 1 ; k < count ; ++k ) {
+        const vector_type Qk = Kokkos::subview( Q_ , Kokkos::ALL() , k );
+        const value_view  Rjk = Kokkos::subview( R_ , j , k );
+
+        // Reduction   : R(j,k) = dot( Q(:,j) , Q(:,k) );
+        // PostProcess : tmp = - R(j,k);
+        dot_neg( Qj , Qk , Rjk , tmp );
+
+        // Q(:,k) -= R(j,k) * Q(:,j); => Q(:,k) += tmp * Q(:,j)
+        Kokkos::axpby( tmp , Qj , one , Qk );
+      }
+    }
+
+    execution_space::fence();
+
+    return timer.seconds();
+  }
+
+  //--------------------------------------------------------------------------
+
+  static double test( const size_t length ,
+                      const size_t count ,
+                      const size_t iter = 1 )
+  {
+    multivector_type Q_( "Q" , length , count );
+    multivector_type R_( "R" , count , count );
+
+    typename multivector_type::HostMirror A =
+      Kokkos::create_mirror( Q_ );
+
+    // Create and fill A on the host
+
+    for ( size_type j = 0 ; j < count ; ++j ) {
+      for ( size_type i = 0 ; i < length ; ++i ) {
+        A(i,j) = ( i + 1 ) * ( j + 1 );
+      }
+    }
+
+    double dt_min = 0 ;
+
+    for ( size_t i = 0 ; i < iter ; ++i ) {
+
+      Kokkos::deep_copy( Q_ , A );
+
+      // A = Q * R
+
+      const double dt = factorization( Q_ , R_ );
+
+      if ( 0 == i ) dt_min = dt ;
+      else dt_min = dt < dt_min ? dt : dt_min ;
+    }
+
+    return dt_min ;
+  }
+};
+
+template< class DeviceType >
+void run_test_gramschmidt( int exp_beg , int exp_end, int num_trials, const char deviceTypeName[] )
+{
+  std::string label_gramschmidt ;
+  label_gramschmidt.append( "\"GramSchmidt< double , " );
+  label_gramschmidt.append( deviceTypeName );
+  label_gramschmidt.append( " >\"" );
+
+  for (int i = exp_beg ; i < exp_end ; ++i) {
+    double min_seconds = 0.0 ;
+    double max_seconds = 0.0 ;
+    double avg_seconds = 0.0 ;
+
+    const int parallel_work_length = 1<<i;
+
+    for ( int j = 0 ; j < num_trials ; ++j ) {
+      const double seconds = ModifiedGramSchmidt< double , DeviceType >::test(parallel_work_length, 32 ) ;
+
+      if ( 0 == j ) {
+        min_seconds = seconds ;
+        max_seconds = seconds ;
+      }
+      else {
+        if ( seconds < min_seconds ) min_seconds = seconds ;
+        if ( seconds > max_seconds ) max_seconds = seconds ;
+      }
+      avg_seconds += seconds ;
+    }
+    avg_seconds /= num_trials ;
+
+    std::cout << label_gramschmidt
+      << " , " << parallel_work_length
+      << " , " << min_seconds
+      << " , " << ( min_seconds / parallel_work_length )
+      << std::endl ;
+  }
+}
+
+TEST_F( default_exec, gramschmidt ) {
+  int exp_beg = 10;
+  int exp_end = 20;
+  int num_trials = 5;
+
+  if(command_line_num_args()>1)
+    exp_beg = atoi(command_line_arg(1));
+  if(command_line_num_args()>2)
+    exp_end = atoi(command_line_arg(2));
+  if(command_line_num_args()>3)
+    num_trials = atoi(command_line_arg(3));
+
+  EXPECT_NO_THROW(run_test_gramschmidt< Kokkos::DefaultExecutionSpace>( exp_beg, exp_end, num_trials, Kokkos::DefaultExecutionSpace::name()  ));
+}
+
+}
+
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/PerfTestGramSchmidt.hpp lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestGramSchmidt.hpp
--- lammps-19May17/lib/kokkos/core/perf_test/PerfTestGramSchmidt.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestGramSchmidt.hpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,226 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#include <cmath>
-#include <PerfTestBlasKernels.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Test {
-
-// Reduction   : result = dot( Q(:,j) , Q(:,j) );
-// PostProcess : R(j,j) = result ; inv = 1 / result ;
-template< class VectorView , class ValueView  >
-struct InvNorm2 : public Kokkos::DotSingle< VectorView > {
-
-  typedef typename Kokkos::DotSingle< VectorView >::value_type value_type ;
-
-  ValueView  Rjj ;
-  ValueView  inv ;
-
-  InvNorm2( const VectorView & argX ,
-            const ValueView  & argR ,
-            const ValueView  & argInv )
-    : Kokkos::DotSingle< VectorView >( argX )
-    , Rjj( argR )
-    , inv( argInv )
-    {}
-
-  KOKKOS_INLINE_FUNCTION
-  void final( value_type & result ) const
-  {
-    result = sqrt( result );
-    Rjj() = result ;
-    inv() = ( 0 < result ) ? 1.0 / result : 0 ;
-  }
-};
-
-template< class VectorView , class ValueView >
-inline
-void invnorm2( const VectorView & x ,
-               const ValueView  & r ,
-               const ValueView  & r_inv )
-{
-  Kokkos::parallel_reduce( x.dimension_0() , InvNorm2< VectorView , ValueView >( x , r , r_inv ) );
-}
-
-// PostProcess : tmp = - ( R(j,k) = result );
-template< class VectorView , class ValueView  >
-struct DotM : public Kokkos::Dot< VectorView > {
-
-  typedef typename Kokkos::Dot< VectorView >::value_type value_type ;
-
-  ValueView  Rjk ;
-  ValueView  tmp ;
-
-  DotM( const VectorView & argX ,
-        const VectorView & argY ,
-        const ValueView & argR ,
-        const ValueView & argTmp )
-    : Kokkos::Dot< VectorView >( argX , argY )
-    , Rjk( argR )
-    , tmp( argTmp )
-    {}
-
-  KOKKOS_INLINE_FUNCTION
-  void final( value_type & result ) const
-  {
-     Rjk()  = result ;
-     tmp()  = - result ;
-  }
-};
-
-template< class VectorView , class ValueView >
-inline
-void dot_neg( const VectorView & x ,
-              const VectorView & y ,
-              const ValueView  & r ,
-              const ValueView  & r_neg )
-{
-  Kokkos::parallel_reduce( x.dimension_0() , DotM< VectorView , ValueView >( x , y , r , r_neg ) );
-}
-
-
-template< typename Scalar , class DeviceType >
-struct ModifiedGramSchmidt
-{
-  typedef DeviceType  execution_space ;
-  typedef typename execution_space::size_type  size_type ;
-
-  typedef Kokkos::View< Scalar** ,
-                        Kokkos::LayoutLeft ,
-                        execution_space > multivector_type ;
-
-  typedef Kokkos::View< Scalar* ,
-                        Kokkos::LayoutLeft ,
-                        execution_space > vector_type ;
-
-  typedef Kokkos::View< Scalar ,
-                        Kokkos::LayoutLeft ,
-                        execution_space > value_view ;
-
-
-  multivector_type Q ;
-  multivector_type R ;
-
-  static double factorization( const multivector_type Q_ ,
-                               const multivector_type R_ )
-  {
-    const size_type count  = Q_.dimension_1();
-    value_view tmp("tmp");
-    value_view one("one");
-
-    Kokkos::deep_copy( one , (Scalar) 1 );
-
-    Kokkos::Timer timer ;
-
-    for ( size_type j = 0 ; j < count ; ++j ) {
-      // Reduction   : tmp = dot( Q(:,j) , Q(:,j) );
-      // PostProcess : tmp = sqrt( tmp ); R(j,j) = tmp ; tmp = 1 / tmp ;
-      const vector_type Qj  = Kokkos::subview( Q_ , Kokkos::ALL() , j );
-      const value_view  Rjj = Kokkos::subview( R_ , j , j );
-
-      invnorm2( Qj , Rjj , tmp );
-
-      // Q(:,j) *= ( 1 / R(j,j) ); => Q(:,j) *= tmp ;
-      Kokkos::scale( tmp , Qj );
-
-      for ( size_t k = j + 1 ; k < count ; ++k ) {
-        const vector_type Qk = Kokkos::subview( Q_ , Kokkos::ALL() , k );
-        const value_view  Rjk = Kokkos::subview( R_ , j , k );
-
-        // Reduction   : R(j,k) = dot( Q(:,j) , Q(:,k) );
-        // PostProcess : tmp = - R(j,k);
-        dot_neg( Qj , Qk , Rjk , tmp );
-
-        // Q(:,k) -= R(j,k) * Q(:,j); => Q(:,k) += tmp * Q(:,j)
-        Kokkos::axpby( tmp , Qj , one , Qk );
-      }
-    }
-
-    execution_space::fence();
-
-    return timer.seconds();
-  }
-
-  //--------------------------------------------------------------------------
-
-  static double test( const size_t length ,
-                      const size_t count ,
-                      const size_t iter = 1 )
-  {
-    multivector_type Q_( "Q" , length , count );
-    multivector_type R_( "R" , count , count );
-
-    typename multivector_type::HostMirror A =
-      Kokkos::create_mirror( Q_ );
-
-    // Create and fill A on the host
-
-    for ( size_type j = 0 ; j < count ; ++j ) {
-      for ( size_type i = 0 ; i < length ; ++i ) {
-        A(i,j) = ( i + 1 ) * ( j + 1 );
-      }
-    }
-
-    double dt_min = 0 ;
-
-    for ( size_t i = 0 ; i < iter ; ++i ) {
-
-      Kokkos::deep_copy( Q_ , A );
-
-      // A = Q * R
-
-      const double dt = factorization( Q_ , R_ );
-
-      if ( 0 == i ) dt_min = dt ;
-      else dt_min = dt < dt_min ? dt : dt_min ;
-    }
-
-    return dt_min ;
-  }
-};
-
-}
-
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp
--- lammps-19May17/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,325 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core.hpp>
+#include <gtest/gtest.h>
+#include <PerfTest_Category.hpp>
+
+namespace Test {
+
+template< class DeviceType ,
+          typename CoordScalarType = double ,
+          typename GradScalarType  = float >
+struct HexGrad
+{
+  typedef DeviceType execution_space ;
+  typedef typename execution_space::size_type  size_type ;
+
+  typedef HexGrad<DeviceType,CoordScalarType,GradScalarType> self_type;
+
+  // 3D array : ( ParallelWork , Space , Node )
+
+  enum { NSpace = 3 , NNode = 8 };
+
+  typedef Kokkos::View< CoordScalarType*[NSpace][NNode] , execution_space >
+    elem_coord_type ;
+
+  typedef Kokkos::View< GradScalarType*[NSpace][NNode] , execution_space >
+    elem_grad_type ;
+
+  elem_coord_type  coords ;
+  elem_grad_type   grad_op ;
+
+  enum { FLOPS  = 318 }; // = 3 * ( 18 + 8 * 11 ) };
+  enum { READS  = 18 };
+  enum { WRITES = 18 };
+
+  HexGrad( const elem_coord_type  & arg_coords ,
+           const elem_grad_type   & arg_grad_op )
+    : coords( arg_coords )
+    , grad_op( arg_grad_op )
+    {}
+
+  KOKKOS_INLINE_FUNCTION static
+  void grad( const CoordScalarType x[] ,
+             const CoordScalarType z[] ,
+                   GradScalarType grad_y[] )
+  {
+    const GradScalarType R42=(x[3] - x[1]);
+    const GradScalarType R52=(x[4] - x[1]);
+    const GradScalarType R54=(x[4] - x[3]);
+
+    const GradScalarType R63=(x[5] - x[2]);
+    const GradScalarType R83=(x[7] - x[2]);
+    const GradScalarType R86=(x[7] - x[5]);
+
+    const GradScalarType R31=(x[2] - x[0]);
+    const GradScalarType R61=(x[5] - x[0]);
+    const GradScalarType R74=(x[6] - x[3]);
+
+    const GradScalarType R72=(x[6] - x[1]);
+    const GradScalarType R75=(x[6] - x[4]);
+    const GradScalarType R81=(x[7] - x[0]);
+
+    const GradScalarType t1=(R63 + R54);
+    const GradScalarType t2=(R61 + R74);
+    const GradScalarType t3=(R72 + R81);
+
+    const GradScalarType t4 =(R86 + R42);
+    const GradScalarType t5 =(R83 + R52);
+    const GradScalarType t6 =(R75 + R31);
+
+    //  Calculate Y gradient from X and Z data
+
+    grad_y[0] = (z[1] *  t1) - (z[2] * R42) - (z[3] *  t5)  + (z[4] *  t4) + (z[5] * R52) - (z[7] * R54);
+    grad_y[1] = (z[2] *  t2) + (z[3] * R31) - (z[0] *  t1)  - (z[5] *  t6) + (z[6] * R63) - (z[4] * R61);
+    grad_y[2] = (z[3] *  t3) + (z[0] * R42) - (z[1] *  t2)  - (z[6] *  t4) + (z[7] * R74) - (z[5] * R72);
+    grad_y[3] = (z[0] *  t5) - (z[1] * R31) - (z[2] *  t3)  + (z[7] *  t6) + (z[4] * R81) - (z[6] * R83);
+    grad_y[4] = (z[5] *  t3) + (z[6] * R86) - (z[7] *  t2)  - (z[0] *  t4) - (z[3] * R81) + (z[1] * R61);
+    grad_y[5] = (z[6] *  t5) - (z[4] *  t3)  - (z[7] * R75) + (z[1] *  t6) - (z[0] * R52) + (z[2] * R72);
+    grad_y[6] = (z[7] *  t1) - (z[5] *  t5)  - (z[4] * R86) + (z[2] *  t4) - (z[1] * R63) + (z[3] * R83);
+    grad_y[7] = (z[4] *  t2) - (z[6] *  t1)  + (z[5] * R75) - (z[3] *  t6) - (z[2] * R74) + (z[0] * R54);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( size_type ielem ) const
+  {
+    GradScalarType g[NNode] ;
+
+    const CoordScalarType x[NNode] = {
+      coords(ielem,0,0),
+      coords(ielem,0,1),
+      coords(ielem,0,2),
+      coords(ielem,0,3),
+      coords(ielem,0,4),
+      coords(ielem,0,5),
+      coords(ielem,0,6),
+      coords(ielem,0,7)
+    };
+
+    const CoordScalarType y[NNode] = {
+      coords(ielem,1,0),
+      coords(ielem,1,1),
+      coords(ielem,1,2),
+      coords(ielem,1,3),
+      coords(ielem,1,4),
+      coords(ielem,1,5),
+      coords(ielem,1,6),
+      coords(ielem,1,7)
+    };
+
+    const CoordScalarType z[NNode] = {
+      coords(ielem,2,0),
+      coords(ielem,2,1),
+      coords(ielem,2,2),
+      coords(ielem,2,3),
+      coords(ielem,2,4),
+      coords(ielem,2,5),
+      coords(ielem,2,6),
+      coords(ielem,2,7)
+    };
+
+    grad( z , y , g );
+
+    grad_op(ielem,0,0) = g[0];
+    grad_op(ielem,0,1) = g[1];
+    grad_op(ielem,0,2) = g[2];
+    grad_op(ielem,0,3) = g[3];
+    grad_op(ielem,0,4) = g[4];
+    grad_op(ielem,0,5) = g[5];
+    grad_op(ielem,0,6) = g[6];
+    grad_op(ielem,0,7) = g[7];
+
+    grad( x , z , g );
+
+    grad_op(ielem,1,0) = g[0];
+    grad_op(ielem,1,1) = g[1];
+    grad_op(ielem,1,2) = g[2];
+    grad_op(ielem,1,3) = g[3];
+    grad_op(ielem,1,4) = g[4];
+    grad_op(ielem,1,5) = g[5];
+    grad_op(ielem,1,6) = g[6];
+    grad_op(ielem,1,7) = g[7];
+
+    grad( y , x , g );
+
+    grad_op(ielem,2,0) = g[0];
+    grad_op(ielem,2,1) = g[1];
+    grad_op(ielem,2,2) = g[2];
+    grad_op(ielem,2,3) = g[3];
+    grad_op(ielem,2,4) = g[4];
+    grad_op(ielem,2,5) = g[5];
+    grad_op(ielem,2,6) = g[6];
+    grad_op(ielem,2,7) = g[7];
+  }
+
+  //--------------------------------------------------------------------------
+
+  struct Init {
+    typedef typename self_type::execution_space execution_space ;
+
+    elem_coord_type coords ;
+
+    Init( const elem_coord_type & arg_coords )
+      : coords( arg_coords ) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( size_type ielem ) const
+    {
+      coords(ielem,0,0) = 0.;
+      coords(ielem,1,0) = 0.;
+      coords(ielem,2,0) = 0.;
+
+      coords(ielem,0,1) = 1.;
+      coords(ielem,1,1) = 0.;
+      coords(ielem,2,1) = 0.;
+
+      coords(ielem,0,2) = 1.;
+      coords(ielem,1,2) = 1.;
+      coords(ielem,2,2) = 0.;
+
+      coords(ielem,0,3) = 0.;
+      coords(ielem,1,3) = 1.;
+      coords(ielem,2,3) = 0.;
+
+
+      coords(ielem,0,4) = 0.;
+      coords(ielem,1,4) = 0.;
+      coords(ielem,2,4) = 1.;
+
+      coords(ielem,0,5) = 1.;
+      coords(ielem,1,5) = 0.;
+      coords(ielem,2,5) = 1.;
+
+      coords(ielem,0,6) = 1.;
+      coords(ielem,1,6) = 1.;
+      coords(ielem,2,6) = 1.;
+
+      coords(ielem,0,7) = 0.;
+      coords(ielem,1,7) = 1.;
+      coords(ielem,2,7) = 1.;
+    }
+  };
+
+  //--------------------------------------------------------------------------
+
+  static double test( const int count , const int iter = 1 )
+  {
+    elem_coord_type coord( "coord" , count );
+    elem_grad_type  grad ( "grad" , count );
+
+    // Execute the parallel kernels on the arrays:
+
+    double dt_min = 0 ;
+
+    Kokkos::parallel_for( count , Init( coord ) );
+    execution_space::fence();
+
+    for ( int i = 0 ; i < iter ; ++i ) {
+      Kokkos::Timer timer ;
+      Kokkos::parallel_for( count , HexGrad<execution_space>( coord , grad ) );
+      execution_space::fence();
+      const double dt = timer.seconds();
+      if ( 0 == i ) dt_min = dt ;
+      else dt_min = dt < dt_min ? dt : dt_min ;
+    }
+
+    return dt_min ;
+  }
+};
+
+template< class DeviceType >
+void run_test_hexgrad( int exp_beg , int exp_end, int num_trials, const char deviceTypeName[] )
+{
+  std::string label_hexgrad ;
+  label_hexgrad.append( "\"HexGrad< double , " );
+  label_hexgrad.append( deviceTypeName );
+  label_hexgrad.append( " >\"" );
+
+  for (int i = exp_beg ; i < exp_end ; ++i) {
+    double min_seconds = 0.0 ;
+    double max_seconds = 0.0 ;
+    double avg_seconds = 0.0 ;
+
+    const int parallel_work_length = 1<<i;
+
+    for ( int j = 0 ; j < num_trials ; ++j ) {
+      const double seconds = HexGrad< DeviceType >::test(parallel_work_length) ;
+
+      if ( 0 == j ) {
+        min_seconds = seconds ;
+        max_seconds = seconds ;
+      }
+      else {
+        if ( seconds < min_seconds ) min_seconds = seconds ;
+        if ( seconds > max_seconds ) max_seconds = seconds ;
+      }
+      avg_seconds += seconds ;
+    }
+    avg_seconds /= num_trials ;
+
+    std::cout << label_hexgrad
+      << " , " << parallel_work_length
+      << " , " << min_seconds
+      << " , " << ( min_seconds / parallel_work_length )
+      << std::endl ;
+  }
+}
+
+TEST_F( default_exec, hexgrad ) {
+  int exp_beg = 10;
+  int exp_end = 20;
+  int num_trials = 5;
+
+  if(command_line_num_args()>1)
+    exp_beg = atoi(command_line_arg(1));
+  if(command_line_num_args()>2)
+    exp_end = atoi(command_line_arg(2));
+  if(command_line_num_args()>3)
+    num_trials = atoi(command_line_arg(3));
+
+  EXPECT_NO_THROW(run_test_hexgrad< Kokkos::DefaultExecutionSpace >( exp_beg, exp_end, num_trials, Kokkos::DefaultExecutionSpace::name() ));
+}
+
+}
+
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/PerfTestHexGrad.hpp lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestHexGrad.hpp
--- lammps-19May17/lib/kokkos/core/perf_test/PerfTestHexGrad.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestHexGrad.hpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,268 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-namespace Test {
-
-template< class DeviceType ,
-          typename CoordScalarType = double ,
-          typename GradScalarType  = float >
-struct HexGrad
-{
-  typedef DeviceType execution_space ;
-  typedef typename execution_space::size_type  size_type ;
-
-  typedef HexGrad<DeviceType,CoordScalarType,GradScalarType> self_type;
-
-  // 3D array : ( ParallelWork , Space , Node )
-
-  enum { NSpace = 3 , NNode = 8 };
-
-  typedef Kokkos::View< CoordScalarType*[NSpace][NNode] , execution_space >
-    elem_coord_type ;
-
-  typedef Kokkos::View< GradScalarType*[NSpace][NNode] , execution_space >
-    elem_grad_type ;
-
-  elem_coord_type  coords ;
-  elem_grad_type   grad_op ;
-
-  enum { FLOPS  = 318 }; // = 3 * ( 18 + 8 * 11 ) };
-  enum { READS  = 18 };
-  enum { WRITES = 18 };
-
-  HexGrad( const elem_coord_type  & arg_coords ,
-           const elem_grad_type   & arg_grad_op )
-    : coords( arg_coords )
-    , grad_op( arg_grad_op )
-    {}
-
-  KOKKOS_INLINE_FUNCTION static
-  void grad( const CoordScalarType x[] ,
-             const CoordScalarType z[] ,
-                   GradScalarType grad_y[] )
-  {
-    const GradScalarType R42=(x[3] - x[1]);
-    const GradScalarType R52=(x[4] - x[1]);
-    const GradScalarType R54=(x[4] - x[3]);
-
-    const GradScalarType R63=(x[5] - x[2]);
-    const GradScalarType R83=(x[7] - x[2]);
-    const GradScalarType R86=(x[7] - x[5]);
-
-    const GradScalarType R31=(x[2] - x[0]);
-    const GradScalarType R61=(x[5] - x[0]);
-    const GradScalarType R74=(x[6] - x[3]);
-
-    const GradScalarType R72=(x[6] - x[1]);
-    const GradScalarType R75=(x[6] - x[4]);
-    const GradScalarType R81=(x[7] - x[0]);
-
-    const GradScalarType t1=(R63 + R54);
-    const GradScalarType t2=(R61 + R74);
-    const GradScalarType t3=(R72 + R81);
-
-    const GradScalarType t4 =(R86 + R42);
-    const GradScalarType t5 =(R83 + R52);
-    const GradScalarType t6 =(R75 + R31);
-
-    //  Calculate Y gradient from X and Z data
-
-    grad_y[0] = (z[1] *  t1) - (z[2] * R42) - (z[3] *  t5)  + (z[4] *  t4) + (z[5] * R52) - (z[7] * R54);
-    grad_y[1] = (z[2] *  t2) + (z[3] * R31) - (z[0] *  t1)  - (z[5] *  t6) + (z[6] * R63) - (z[4] * R61);
-    grad_y[2] = (z[3] *  t3) + (z[0] * R42) - (z[1] *  t2)  - (z[6] *  t4) + (z[7] * R74) - (z[5] * R72);
-    grad_y[3] = (z[0] *  t5) - (z[1] * R31) - (z[2] *  t3)  + (z[7] *  t6) + (z[4] * R81) - (z[6] * R83);
-    grad_y[4] = (z[5] *  t3) + (z[6] * R86) - (z[7] *  t2)  - (z[0] *  t4) - (z[3] * R81) + (z[1] * R61);
-    grad_y[5] = (z[6] *  t5) - (z[4] *  t3)  - (z[7] * R75) + (z[1] *  t6) - (z[0] * R52) + (z[2] * R72);
-    grad_y[6] = (z[7] *  t1) - (z[5] *  t5)  - (z[4] * R86) + (z[2] *  t4) - (z[1] * R63) + (z[3] * R83);
-    grad_y[7] = (z[4] *  t2) - (z[6] *  t1)  + (z[5] * R75) - (z[3] *  t6) - (z[2] * R74) + (z[0] * R54);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( size_type ielem ) const
-  {
-    GradScalarType g[NNode] ;
-
-    const CoordScalarType x[NNode] = {
-      coords(ielem,0,0),
-      coords(ielem,0,1),
-      coords(ielem,0,2),
-      coords(ielem,0,3),
-      coords(ielem,0,4),
-      coords(ielem,0,5),
-      coords(ielem,0,6),
-      coords(ielem,0,7)
-    };
-
-    const CoordScalarType y[NNode] = {
-      coords(ielem,1,0),
-      coords(ielem,1,1),
-      coords(ielem,1,2),
-      coords(ielem,1,3),
-      coords(ielem,1,4),
-      coords(ielem,1,5),
-      coords(ielem,1,6),
-      coords(ielem,1,7)
-    };
-
-    const CoordScalarType z[NNode] = {
-      coords(ielem,2,0),
-      coords(ielem,2,1),
-      coords(ielem,2,2),
-      coords(ielem,2,3),
-      coords(ielem,2,4),
-      coords(ielem,2,5),
-      coords(ielem,2,6),
-      coords(ielem,2,7)
-    };
-
-    grad( z , y , g );
-
-    grad_op(ielem,0,0) = g[0];
-    grad_op(ielem,0,1) = g[1];
-    grad_op(ielem,0,2) = g[2];
-    grad_op(ielem,0,3) = g[3];
-    grad_op(ielem,0,4) = g[4];
-    grad_op(ielem,0,5) = g[5];
-    grad_op(ielem,0,6) = g[6];
-    grad_op(ielem,0,7) = g[7];
-
-    grad( x , z , g );
-
-    grad_op(ielem,1,0) = g[0];
-    grad_op(ielem,1,1) = g[1];
-    grad_op(ielem,1,2) = g[2];
-    grad_op(ielem,1,3) = g[3];
-    grad_op(ielem,1,4) = g[4];
-    grad_op(ielem,1,5) = g[5];
-    grad_op(ielem,1,6) = g[6];
-    grad_op(ielem,1,7) = g[7];
-
-    grad( y , x , g );
-
-    grad_op(ielem,2,0) = g[0];
-    grad_op(ielem,2,1) = g[1];
-    grad_op(ielem,2,2) = g[2];
-    grad_op(ielem,2,3) = g[3];
-    grad_op(ielem,2,4) = g[4];
-    grad_op(ielem,2,5) = g[5];
-    grad_op(ielem,2,6) = g[6];
-    grad_op(ielem,2,7) = g[7];
-  }
-
-  //--------------------------------------------------------------------------
-
-  struct Init {
-    typedef typename self_type::execution_space execution_space ;
-
-    elem_coord_type coords ;
-
-    Init( const elem_coord_type & arg_coords )
-      : coords( arg_coords ) {}
-
-    KOKKOS_INLINE_FUNCTION
-    void operator()( size_type ielem ) const
-    {
-      coords(ielem,0,0) = 0.;
-      coords(ielem,1,0) = 0.;
-      coords(ielem,2,0) = 0.;
-
-      coords(ielem,0,1) = 1.;
-      coords(ielem,1,1) = 0.;
-      coords(ielem,2,1) = 0.;
-
-      coords(ielem,0,2) = 1.;
-      coords(ielem,1,2) = 1.;
-      coords(ielem,2,2) = 0.;
-
-      coords(ielem,0,3) = 0.;
-      coords(ielem,1,3) = 1.;
-      coords(ielem,2,3) = 0.;
-
-
-      coords(ielem,0,4) = 0.;
-      coords(ielem,1,4) = 0.;
-      coords(ielem,2,4) = 1.;
-
-      coords(ielem,0,5) = 1.;
-      coords(ielem,1,5) = 0.;
-      coords(ielem,2,5) = 1.;
-
-      coords(ielem,0,6) = 1.;
-      coords(ielem,1,6) = 1.;
-      coords(ielem,2,6) = 1.;
-
-      coords(ielem,0,7) = 0.;
-      coords(ielem,1,7) = 1.;
-      coords(ielem,2,7) = 1.;
-    }
-  };
-
-  //--------------------------------------------------------------------------
-
-  static double test( const int count , const int iter = 1 )
-  {
-    elem_coord_type coord( "coord" , count );
-    elem_grad_type  grad ( "grad" , count );
-
-    // Execute the parallel kernels on the arrays:
-
-    double dt_min = 0 ;
-
-    Kokkos::parallel_for( count , Init( coord ) );
-    execution_space::fence();
-
-    for ( int i = 0 ; i < iter ; ++i ) {
-      Kokkos::Timer timer ;
-      Kokkos::parallel_for( count , HexGrad<execution_space>( coord , grad ) );
-      execution_space::fence();
-      const double dt = timer.seconds();
-      if ( 0 == i ) dt_min = dt ;
-      else dt_min = dt < dt_min ? dt : dt_min ;
-    }
-
-    return dt_min ;
-  }
-};
-
-}
-
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/PerfTestHost.cpp lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestHost.cpp
--- lammps-19May17/lib/kokkos/core/perf_test/PerfTestHost.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestHost.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,125 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#include <gtest/gtest.h>
-
-#include <Kokkos_Core.hpp>
-
-#if defined( KOKKOS_ENABLE_OPENMP )
-
-typedef Kokkos::OpenMP TestHostDevice ;
-const char TestHostDeviceName[] = "Kokkos::OpenMP" ;
-
-#elif defined( KOKKOS_ENABLE_PTHREAD )
-
-typedef Kokkos::Threads TestHostDevice ;
-const char TestHostDeviceName[] = "Kokkos::Threads" ;
-
-#elif defined( KOKKOS_ENABLE_SERIAL )
-
-typedef Kokkos::Serial TestHostDevice ;
-const char TestHostDeviceName[] = "Kokkos::Serial" ;
-
-#else
-#  error "You must enable at least one of the following execution spaces in order to build this test: Kokkos::Threads, Kokkos::OpenMP, or Kokkos::Serial."
-#endif
-
-#include <impl/Kokkos_Timer.hpp>
-
-#include <PerfTestMDRange.hpp>
-
-#include <PerfTestHexGrad.hpp>
-#include <PerfTestBlasKernels.hpp>
-#include <PerfTestGramSchmidt.hpp>
-#include <PerfTestDriver.hpp>
-
-//------------------------------------------------------------------------
-
-namespace Test {
-
-class host : public ::testing::Test {
-protected:
-  static void SetUpTestCase()
-  {
-    if(Kokkos::hwloc::available()) {
-      const unsigned numa_count       = Kokkos::hwloc::get_available_numa_count();
-      const unsigned cores_per_numa   = Kokkos::hwloc::get_available_cores_per_numa();
-      const unsigned threads_per_core = Kokkos::hwloc::get_available_threads_per_core();
-
-      unsigned threads_count = 0 ;
-
-      threads_count = std::max( 1u , numa_count )
-                    * std::max( 2u , cores_per_numa * threads_per_core );
-                  
-      TestHostDevice::initialize( threads_count );
-    } else {
-      const unsigned thread_count = 4 ;   
-      TestHostDevice::initialize( thread_count );
-    }
-  }
-
-  static void TearDownTestCase()
-  {
-    TestHostDevice::finalize();
-  }
-};
-
-//TEST_F( host, mdrange_lr ) {
-//  EXPECT_NO_THROW( (run_test_mdrange<TestHostDevice , Kokkos::LayoutRight> (5, 8, TestHostDeviceName) ) );
-//}
-
-//TEST_F( host, mdrange_ll ) {
-//  EXPECT_NO_THROW( (run_test_mdrange<TestHostDevice , Kokkos::LayoutLeft> (5, 8, TestHostDeviceName) ) );
-//}
-
-TEST_F( host, hexgrad ) {
-  EXPECT_NO_THROW(run_test_hexgrad< TestHostDevice>( 10, 20, TestHostDeviceName ));
-}
-
-TEST_F( host, gramschmidt ) {
-  EXPECT_NO_THROW(run_test_gramschmidt< TestHostDevice>( 10, 20, TestHostDeviceName ));
-}
-
-} // namespace Test
-
-
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/PerfTestMain.cpp lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestMain.cpp
--- lammps-19May17/lib/kokkos/core/perf_test/PerfTestMain.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/perf_test/PerfTestMain.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -42,8 +42,37 @@
 */
 
 #include <gtest/gtest.h>
+#include <Kokkos_Core.hpp>
+
+namespace Test {
+int command_line_num_args(int n = 0) {
+  static int n_args = 0;
+  if(n>0)
+    n_args = n;
+  return n_args;
+}
+
+const char* command_line_arg(int k, char** input_args = NULL) {
+  static char** args;
+  if(input_args != NULL)
+    args = input_args;
+  if(command_line_num_args() > k)
+    return args[k];
+  else
+    return NULL;
+}
+
+}
 
 int main(int argc, char *argv[]) {
   ::testing::InitGoogleTest(&argc,argv);
-  return RUN_ALL_TESTS();
+  Kokkos::initialize(argc,argv);
+
+  (void) Test::command_line_num_args(argc);
+  (void) Test::command_line_arg(0,argv);
+
+  int result = RUN_ALL_TESTS();
+
+  Kokkos::finalize();
+  return result;
 }
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/PerfTest_Category.hpp lammps-20Jun17/lib/kokkos/core/perf_test/PerfTest_Category.hpp
--- lammps-19May17/lib/kokkos/core/perf_test/PerfTest_Category.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/perf_test/PerfTest_Category.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,68 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+extern int command_line_num_args(int n = 0);
+extern const char* command_line_arg(int k, char** input_args = NULL);
+
+class default_exec : public ::testing::Test {
+protected:
+  static void SetUpTestCase() {
+  }
+
+  static void TearDownTestCase() {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY default_exec
+#define TEST_EXECSPACE Kokkos::DefaultExecutionSpace
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/PerfTest_CustomReduction.cpp lammps-20Jun17/lib/kokkos/core/perf_test/PerfTest_CustomReduction.cpp
--- lammps-19May17/lib/kokkos/core/perf_test/PerfTest_CustomReduction.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/perf_test/PerfTest_CustomReduction.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,115 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core.hpp>
+#include <gtest/gtest.h>
+#include <PerfTest_Category.hpp>
+#include <Kokkos_Random.hpp>
+
+#ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+namespace Test {
+template<class Scalar>
+void custom_reduction_test(int N, int R, int num_trials) {
+  Kokkos::Random_XorShift64_Pool<> rand_pool(183291);
+  Kokkos::View<Scalar*> a("A",N);
+  Kokkos::fill_random(a,rand_pool,1.0);
+
+  Scalar max;
+
+  // Warm up
+  Kokkos::parallel_reduce(Kokkos::TeamPolicy<>(N/1024,32), KOKKOS_LAMBDA( const Kokkos::TeamPolicy<>::member_type& team, Scalar& lmax) {
+    Scalar team_max = Scalar(0);
+    for(int rr = 0; rr<R; rr++) {
+    int i = team.league_rank();
+    Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,32), [&] (const int& j, Scalar& thread_max) {
+      Scalar t_max = Scalar(0);
+      Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,32), [&] (const int& k, Scalar& max_) {
+        const Scalar val =  a((i*32 + j)*32 + k);
+        if(val>lmax) lmax = val;
+        if((k == 11) && (j==17) && (i==2)) lmax = 11.5;
+      },Kokkos::Experimental::Max<Scalar>(t_max));
+      if(t_max>thread_max) thread_max = t_max;
+    },Kokkos::Experimental::Max<Scalar>(team_max));
+    }
+    if(team_max>lmax) lmax = team_max;
+  },Kokkos::Experimental::Max<Scalar>(max));
+
+  // Timing
+  Kokkos::Timer timer;
+  for(int r = 0; r<num_trials; r++) {
+    Kokkos::parallel_reduce(Kokkos::TeamPolicy<>(N/1024,32), KOKKOS_LAMBDA( const Kokkos::TeamPolicy<>::member_type& team, Scalar& lmax) {
+      Scalar team_max = Scalar(0);
+      for(int rr = 0; rr<R; rr++) {
+      int i = team.league_rank();
+      Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,32), [&] (const int& j, Scalar& thread_max) {
+        Scalar t_max = Scalar(0);
+        Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,32), [&] (const int& k, Scalar& max_) {
+          const Scalar val =  a((i*32 + j)*32 + k);
+          if(val>lmax) lmax = val;
+          if((k == 11) && (j==17) && (i==2)) lmax = 11.5;
+        },Kokkos::Experimental::Max<Scalar>(t_max));
+        if(t_max>thread_max) thread_max = t_max;
+      },Kokkos::Experimental::Max<Scalar>(team_max));
+      }
+      if(team_max>lmax) lmax = team_max;
+    },Kokkos::Experimental::Max<Scalar>(max));
+  }
+  double time = timer.seconds();
+  printf("%e %e %e\n",time,1.0*N*R*num_trials*sizeof(Scalar)/time/1024/1024/1024,max);
+}
+
+TEST_F( default_exec, custom_reduction ) {
+  int N = 100000;
+  int R = 1000;
+  int num_trials = 1;
+
+  if(command_line_num_args()>1)
+    N = atoi(command_line_arg(1));
+  if(command_line_num_args()>2)
+    R = atoi(command_line_arg(2));
+  if(command_line_num_args()>3)
+    num_trials = atoi(command_line_arg(3));
+  custom_reduction_test<double>(N,R,num_trials);
+}
+}
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/run_mempool.sh lammps-20Jun17/lib/kokkos/core/perf_test/run_mempool.sh
--- lammps-19May17/lib/kokkos/core/perf_test/run_mempool.sh	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/perf_test/run_mempool.sh	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,25 @@
+#!/bin/bash -e
+NT=$1
+PROG="./KokkosCore_PerformanceTest_Mempool"
+COMMON_ARGS="--kokkos-threads=$NT --fill_stride=1 --fill_level=70 --chunk_span=5 --repeat_inner=100"
+
+postproc() {
+cat log | head -n 1 | rev | cut -d ' ' -f 1 | rev >> xvals
+cat log | tail -n 1 | rev | cut -d ' ' -f 1 | rev >> yvals
+}
+
+for yset in 1 2 3
+do
+  rm -f xvals yvals
+  for x in 1 2 4 8 16 32
+  do
+    echo "yset $yset x factor $x"
+    $PROG $COMMON_ARGS --alloc_size=`expr $x \* 1000000` --super_size=`expr $x \* 100000` > log
+    postproc
+  done
+  rm -f yvals$yset
+  mv yvals yvals$yset
+done
+
+rm -f datapoints
+paste -d',' xvals yvals1 yvals2 yvals3 > datapoints
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/run_mempool_fill.sh lammps-20Jun17/lib/kokkos/core/perf_test/run_mempool_fill.sh
--- lammps-19May17/lib/kokkos/core/perf_test/run_mempool_fill.sh	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/perf_test/run_mempool_fill.sh	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,21 @@
+#!/bin/bash -e
+NT=$1
+PROG="./KokkosCore_PerformanceTest_Mempool"
+COMMON_ARGS="--kokkos-threads=$NT --fill_stride=1 --alloc_size=10027008 --super_size=65536 --repeat_inner=100 --chunk_span=4 --repeat_outer=10"
+
+postproc() {
+cat log | grep "fill ops per second" | rev | cut -d ' ' -f 2 | rev >> yvals_fill
+cat log | grep "cycle ops per second" | rev | cut -d ' ' -f 2 | rev >> yvals_cycle
+}
+
+rm -f xvals yvals_fill yvals_cycle
+for x in 75 95
+do
+  echo "test fill level $x"
+  echo $x >> xvals
+  $PROG $COMMON_ARGS --fill_level=$x 2>&1 | tee log
+  postproc
+done
+
+rm -f datapoints
+paste xvals yvals_fill yvals_cycle > datapoints.txt
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/run_taskdag.sh lammps-20Jun17/lib/kokkos/core/perf_test/run_taskdag.sh
--- lammps-19May17/lib/kokkos/core/perf_test/run_taskdag.sh	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/perf_test/run_taskdag.sh	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,21 @@
+#!/bin/bash -e
+NT=$1
+PROG="./KokkosCore_PerformanceTest_TaskDAG"
+COMMON_ARGS="--kokkos-threads=$NT --alloc_size=10027008 --super_size=65536 --repeat_outer=10"
+
+postproc() {
+cat log | grep "tasks per second" | rev | cut -d ' ' -f 2 | rev >> yvals
+}
+
+rm -f xvals yvals
+for x in 21 23
+do
+  echo "test input $x"
+  echo $x >> xvals
+  $PROG $COMMON_ARGS --input=$x 2>&1 | tee log
+  postproc
+done
+
+rm -f datapoints.txt
+paste xvals yvals > datapoints.txt
+
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/test_mempool.cpp lammps-20Jun17/lib/kokkos/core/perf_test/test_mempool.cpp
--- lammps-19May17/lib/kokkos/core/perf_test/test_mempool.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/perf_test/test_mempool.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,357 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cstdio>
+#include <cstring>
+#include <cstdlib>
+#include <limits>
+
+#include <Kokkos_Core.hpp>
+#include <impl/Kokkos_Timer.hpp>
+
+using ExecSpace   = Kokkos::DefaultExecutionSpace ;
+using MemorySpace = Kokkos::DefaultExecutionSpace::memory_space ;
+
+using MemoryPool = Kokkos::MemoryPool< ExecSpace > ;
+
+struct TestFunctor {
+
+  typedef Kokkos::View< uintptr_t * , ExecSpace >  ptrs_type ;
+
+  enum : unsigned { chunk = 32 };
+
+  MemoryPool  pool ;
+  ptrs_type   ptrs ;
+  unsigned    chunk_span ;
+  unsigned    fill_stride ;
+  unsigned    range_iter ;
+  unsigned    repeat_inner ;
+
+  TestFunctor( size_t    total_alloc_size
+             , unsigned  min_superblock_size
+             , unsigned  number_alloc
+             , unsigned  arg_stride_alloc
+             , unsigned  arg_chunk_span
+             , unsigned  arg_repeat )
+    : pool()
+    , ptrs()
+    , chunk_span(0)
+    , fill_stride(0)
+    , repeat_inner(0)
+    {
+      MemorySpace m ;
+
+      const unsigned min_block_size = chunk ;
+      const unsigned max_block_size = chunk * arg_chunk_span ;
+      pool = MemoryPool( m , total_alloc_size
+                           , min_block_size
+                           , max_block_size
+                           , min_superblock_size );
+
+      ptrs = ptrs_type( Kokkos::view_alloc( m , "ptrs") , number_alloc );
+      fill_stride = arg_stride_alloc ;
+      chunk_span = arg_chunk_span ;
+      range_iter   = fill_stride * number_alloc ;
+      repeat_inner       = arg_repeat ;
+    }
+
+  //----------------------------------------
+
+  typedef long value_type ;
+
+  //----------------------------------------
+
+  struct TagFill {};
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( TagFill , int i , value_type & update ) const noexcept
+    {
+      if ( 0 == i % fill_stride ) {
+
+        const int j = i / fill_stride ;
+
+        const unsigned size_alloc = chunk * ( 1 + ( j % chunk_span ) );
+
+        ptrs(j) = (uintptr_t) pool.allocate(size_alloc);
+
+        if ( ptrs(j) ) ++update ;
+      }
+    }
+
+  bool test_fill()
+    {
+      typedef Kokkos::RangePolicy< ExecSpace , TagFill > policy ;
+
+      long result = 0 ;
+
+      Kokkos::parallel_reduce( policy(0,range_iter), *this , result );
+
+      if ( result == long(ptrs.extent(0)) ) return true;
+      pool.print_state( std::cerr );
+      return false;
+    }
+
+  //----------------------------------------
+
+  struct TagDel {};
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( TagDel , int i ) const noexcept
+    {
+      if ( 0 == i % fill_stride ) {
+
+        const int j = i / fill_stride ;
+
+        const unsigned size_alloc = chunk * ( 1 + ( j % chunk_span ) );
+
+        pool.deallocate( (void*) ptrs(j) , size_alloc );
+      }
+    }
+
+  void test_del()
+    {
+      typedef Kokkos::RangePolicy< ExecSpace , TagDel > policy ;
+
+      Kokkos::parallel_for( policy(0,range_iter), *this );
+    }
+
+  //----------------------------------------
+
+  struct TagAllocDealloc {};
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( TagAllocDealloc , int i , long & update ) const noexcept
+    {
+      if ( 0 == i % fill_stride ) {
+
+        const int j = i / fill_stride ;
+
+        if ( 0 == j % 3 ) {
+
+          for ( unsigned k = 0 ; k < repeat_inner ; ++k ) {
+
+            const unsigned size_alloc = chunk * ( 1 + ( j % chunk_span ) );
+
+            pool.deallocate( (void*) ptrs(j) , size_alloc );
+
+            ptrs(j) = (uintptr_t) pool.allocate(size_alloc);
+
+            if ( 0 == ptrs(j) ) update++ ;
+          }
+        }
+      }
+    }
+
+  bool test_alloc_dealloc()
+    {
+      typedef Kokkos::RangePolicy< ExecSpace , TagAllocDealloc > policy ;
+
+      long error_count = 0 ;
+
+      Kokkos::parallel_reduce( policy(0,range_iter), *this , error_count );
+
+      return 0 == error_count ;
+    }
+};
+
+
+
+int main( int argc , char* argv[] )
+{
+  static const char help_flag[] = "--help" ;
+  static const char alloc_size_flag[]   = "--alloc_size=" ;
+  static const char super_size_flag[]   = "--super_size=" ;
+  static const char chunk_span_flag[]   = "--chunk_span=" ;
+  static const char fill_stride_flag[]  = "--fill_stride=" ;
+  static const char fill_level_flag[]   = "--fill_level=" ;
+  static const char repeat_outer_flag[] = "--repeat_outer=" ;
+  static const char repeat_inner_flag[] = "--repeat_inner=" ;
+
+  long total_alloc_size    = 1000000 ;
+  int  min_superblock_size =   10000 ;
+  int  chunk_span          =       5 ;
+  int  fill_stride        =       1 ;
+  int  fill_level         =      70 ;
+  int  repeat_outer   =       1 ;
+  int  repeat_inner   =       1 ;
+
+  int  ask_help = 0 ;
+
+  for(int i=1;i<argc;i++)
+  {
+     const char * const a = argv[i];
+
+     if ( ! strncmp(a,help_flag,strlen(help_flag) ) ) ask_help = 1 ;
+
+     if ( ! strncmp(a,alloc_size_flag,strlen(alloc_size_flag) ) )
+       total_alloc_size = atol( a + strlen(alloc_size_flag) );
+
+     if ( ! strncmp(a,super_size_flag,strlen(super_size_flag) ) )
+       min_superblock_size = atoi( a + strlen(super_size_flag) );
+
+     if ( ! strncmp(a,fill_stride_flag,strlen(fill_stride_flag) ) )
+       fill_stride = atoi( a + strlen(fill_stride_flag) );
+
+     if ( ! strncmp(a,fill_level_flag,strlen(fill_level_flag) ) )
+       fill_level = atoi( a + strlen(fill_level_flag) );
+
+     if ( ! strncmp(a,chunk_span_flag,strlen(chunk_span_flag) ) )
+       chunk_span = atoi( a + strlen(chunk_span_flag) );
+
+     if ( ! strncmp(a,repeat_outer_flag,strlen(repeat_outer_flag) ) )
+       repeat_outer = atoi( a + strlen(repeat_outer_flag) );
+
+     if ( ! strncmp(a,repeat_inner_flag,strlen(repeat_inner_flag) ) )
+       repeat_inner = atoi( a + strlen(repeat_inner_flag) );
+  }
+
+  int chunk_span_bytes = 0;
+  for (int i = 0; i < chunk_span; ++i) {
+    auto chunk_bytes = TestFunctor::chunk * ( 1 + i );
+    if (chunk_bytes < 64) chunk_bytes = 64;
+    auto block_bytes_lg2 = Kokkos::Impl::integral_power_of_two_that_contains( chunk_bytes );
+    auto block_bytes = (1 << block_bytes_lg2);
+    chunk_span_bytes += block_bytes;
+  }
+  auto actual_superblock_bytes_lg2 = Kokkos::Impl::integral_power_of_two_that_contains( min_superblock_size );
+  auto actual_superblock_bytes = (1 << actual_superblock_bytes_lg2);
+  auto superblock_mask = actual_superblock_bytes - 1;
+  auto nsuperblocks = (total_alloc_size + superblock_mask) >> actual_superblock_bytes_lg2;
+  auto actual_total_bytes = nsuperblocks * actual_superblock_bytes;
+  auto bytes_wanted = (actual_total_bytes * fill_level) / 100;
+  auto chunk_spans = bytes_wanted / chunk_span_bytes;
+  auto number_alloc = int( chunk_spans * chunk_span );
+
+  if ( ask_help ) {
+    std::cout << "command line options:"
+              << " " << help_flag
+              << " " << alloc_size_flag << "##"
+              << " " << super_size_flag << "##"
+              << " " << fill_stride_flag << "##"
+              << " " << fill_level_flag << "##"
+              << " " << chunk_span_flag << "##"
+              << " " << repeat_outer_flag << "##"
+              << " " << repeat_inner_flag << "##"
+              << std::endl ;
+    return 0;
+  }
+
+  Kokkos::initialize(argc,argv);
+
+  double sum_fill_time = 0;
+  double sum_cycle_time = 0;
+  double sum_both_time = 0;
+  double min_fill_time = std::numeric_limits<double>::max();
+  double min_cycle_time = std::numeric_limits<double>::max();
+  double min_both_time = std::numeric_limits<double>::max();
+  //one alloc in fill, alloc/dealloc pair in repeat_inner
+  for ( int i = 0 ; i < repeat_outer ; ++i ) {
+
+    TestFunctor functor( total_alloc_size
+                       , min_superblock_size
+                       , number_alloc
+                       , fill_stride
+                       , chunk_span
+                       , repeat_inner );
+
+    Kokkos::Impl::Timer timer ;
+
+    if ( ! functor.test_fill() ) {
+      Kokkos::abort("fill ");
+    }
+
+    auto t0 = timer.seconds();
+
+    if ( ! functor.test_alloc_dealloc() ) {
+      Kokkos::abort("alloc/dealloc ");
+    }
+
+    auto t1 = timer.seconds();
+    auto this_fill_time = t0;
+    auto this_cycle_time = t1 - t0;
+    auto this_both_time = t1;
+    sum_fill_time += this_fill_time;
+    sum_cycle_time += this_cycle_time;
+    sum_both_time += this_both_time;
+    min_fill_time = std::min(min_fill_time, this_fill_time);
+    min_cycle_time = std::min(min_cycle_time, this_cycle_time);
+    min_both_time = std::min(min_both_time, this_both_time);
+  }
+
+  Kokkos::finalize();
+
+  printf( "\"mempool: alloc super stride level span inner outer number\" %ld %d %d %d %d %d %d %d\n"
+        , total_alloc_size
+        , min_superblock_size
+        , fill_stride
+        , fill_level
+        , chunk_span
+        , repeat_inner
+        , repeat_outer
+        , number_alloc );
+
+  auto avg_fill_time = sum_fill_time / repeat_outer;
+  auto avg_cycle_time = sum_cycle_time / repeat_outer;
+  auto avg_both_time = sum_both_time / repeat_outer;
+
+  printf( "\"mempool: fill time (min, avg)\" %.8f %.8f\n"
+        , min_fill_time
+        , avg_fill_time );
+
+  printf( "\"mempool: cycle time (min, avg)\" %.8f %.8f\n"
+        , min_cycle_time
+        , avg_cycle_time );
+
+  printf( "\"mempool: test time (min, avg)\" %.8f %.8f\n"
+        , min_both_time
+        , avg_both_time );
+
+  printf( "\"mempool: fill ops per second (max, avg)\" %g %g\n"
+        , number_alloc / min_fill_time
+        , number_alloc / avg_fill_time );
+
+  printf( "\"mempool: cycle ops per second (max, avg)\" %g %g\n"
+        , (2 * number_alloc * repeat_inner) / min_cycle_time
+        , (2 * number_alloc * repeat_inner) / avg_cycle_time );
+}
+
diff -Naur lammps-19May17/lib/kokkos/core/perf_test/test_taskdag.cpp lammps-20Jun17/lib/kokkos/core/perf_test/test_taskdag.cpp
--- lammps-19May17/lib/kokkos/core/perf_test/test_taskdag.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/perf_test/test_taskdag.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,284 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core.hpp>
+
+#if ! defined( KOKKOS_ENABLE_TASKDAG ) || \
+    defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS )
+
+int main()
+{
+  return 0 ;
+}
+
+#else
+
+#include <cstdio>
+#include <cstring>
+#include <cstdlib>
+#include <limits>
+
+#include <impl/Kokkos_Timer.hpp>
+
+using ExecSpace = Kokkos::DefaultExecutionSpace ;
+
+inline
+long eval_fib( long n )
+{
+  constexpr long mask = 0x03;
+
+  long fib[4] = { 0, 1, 0, 0 };
+
+  for ( long i = 2; i <= n; ++i ) {
+    fib[ i & mask ] = fib[ ( i - 1 ) & mask ] + fib[ ( i - 2 ) & mask ];
+  }
+
+  return fib[ n & mask ];
+}
+
+inline
+long fib_alloc_count( long n )
+{
+  constexpr long mask = 0x03;
+
+  long count[4] = { 1, 1, 0, 0 };
+
+  for ( long i = 2; i <= n; ++i ) {
+    count[ i & mask ] = 2 // this task plus the 'when_all' task
+                      + count[ ( i - 1 ) & mask ]
+                      + count[ ( i - 2 ) & mask ];
+  }
+
+  return count[ n & mask ];
+}
+
+template< class Space >
+struct TestFib {
+
+  using Scheduler   = Kokkos::TaskScheduler< Space > ;
+  using MemorySpace = typename Scheduler::memory_space ;
+  using MemberType  = typename Scheduler::member_type ;
+  using FutureType  = Kokkos::Future< long , Space > ;
+
+  typedef long value_type ;
+
+  Scheduler  sched ;
+  FutureType dep[2] ;
+  const value_type n ;
+
+  KOKKOS_INLINE_FUNCTION
+  TestFib( const Scheduler & arg_sched , const value_type arg_n )
+    : sched( arg_sched ), dep{} , n( arg_n ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const MemberType & , value_type & result ) noexcept
+    {
+      if ( n < 2 ) {
+        result = n ;
+      }
+      else if ( ! dep[0].is_null() && ! dep[1].is_null() ) {
+        result = dep[0].get() + dep[1].get();
+      }
+      else {
+        // Spawn new children and respawn myself to sum their results.
+        // Spawn lower value at higher priority as it has a shorter
+        // path to completion.
+
+        dep[1] = Kokkos::task_spawn
+          ( Kokkos::TaskSingle( sched, Kokkos::TaskPriority::High )
+          , TestFib( sched, n - 2 ) );
+
+        dep[0] = Kokkos::task_spawn
+          ( Kokkos::TaskSingle( sched )
+          , TestFib( sched, n - 1 ) );
+
+        Kokkos::Future< ExecSpace > fib_all = Kokkos::when_all( dep, 2 );
+
+        if ( ! dep[0].is_null() && ! dep[1].is_null() && ! fib_all.is_null() ) {
+          // High priority to retire this branch.
+          Kokkos::respawn( this, fib_all, Kokkos::TaskPriority::High );
+        }
+        else {
+          Kokkos::abort("Failed nested task spawn (allocation)");
+        }
+      }
+    }
+};
+
+
+
+int main( int argc , char* argv[] )
+{
+  static const char help[] = "--help" ;
+  static const char alloc_size[]   = "--alloc_size=" ;
+  static const char super_size[]   = "--super_size=" ;
+  static const char repeat_outer[] = "--repeat_outer=" ;
+  static const char input_value[]  = "--input=" ;
+
+  long total_alloc_size    = 1000000 ;
+  int  min_superblock_size =   10000 ;
+  int  test_repeat_outer   =       1 ;
+  int  fib_input           =       4 ;
+
+  int  ask_help = 0 ;
+
+  for(int i=1;i<argc;i++)
+  {
+     const char * const a = argv[i];
+
+     if ( ! strncmp(a,help,strlen(help) ) ) ask_help = 1 ;
+
+     if ( ! strncmp(a,alloc_size,strlen(alloc_size) ) )
+       total_alloc_size = atol( a + strlen(alloc_size) );
+
+     if ( ! strncmp(a,super_size,strlen(super_size) ) )
+       min_superblock_size = atoi( a + strlen(super_size) );
+
+     if ( ! strncmp(a,repeat_outer,strlen(repeat_outer) ) )
+       test_repeat_outer = atoi( a + strlen(repeat_outer) );
+
+     if ( ! strncmp(a,input_value,strlen(input_value) ) )
+       fib_input = atoi( a + strlen(input_value) );
+  }
+
+  const long fib_output   = eval_fib( fib_input );
+  const long number_alloc = fib_alloc_count( fib_input );
+
+  const unsigned min_block_size =  32 ;
+  const unsigned max_block_size = 128 ;
+
+  long task_count_max = 0 ;
+  long task_count_accum = 0 ;
+  long test_result = 0 ;
+
+  if ( ask_help ) {
+    std::cout << "command line options:"
+              << " " << help
+              << " " << alloc_size << "##"
+              << " " << super_size << "##"
+              << " " << input_value << "##"
+              << " " << repeat_outer << "##"
+              << std::endl ;
+    return -1;
+  }
+
+  typedef TestFib< ExecSpace >  Functor ;
+
+  Kokkos::initialize(argc,argv);
+
+  Functor::Scheduler sched( Functor::MemorySpace()
+                          , total_alloc_size
+                          , min_block_size
+                          , max_block_size
+                          , min_superblock_size
+                          );
+
+  Functor::FutureType f =
+    Kokkos::host_spawn( Kokkos::TaskSingle( sched )
+                      , Functor( sched , fib_input )
+                      );
+
+  Kokkos::wait( sched );
+
+  test_result = f.get();
+
+  task_count_max   = sched.allocated_task_count_max();
+  task_count_accum = sched.allocated_task_count_accum();
+
+  if ( number_alloc != task_count_accum ) {
+    std::cout << " number_alloc( " << number_alloc << " )"
+              << " != task_count_accum( " << task_count_accum << " )"
+              << std::endl ;
+  }
+
+  if ( fib_output != test_result ) {
+    std::cout << " answer( " << fib_output << " )"
+              << " != result( " << test_result << " )"
+              << std::endl ;
+  }
+
+  if ( fib_output != test_result || number_alloc != task_count_accum ) {
+    printf("  TEST FAILED\n");
+    return -1;
+  }
+
+  double min_time = std::numeric_limits<double>::max();
+  double time_sum = 0;
+
+  for ( int i = 0 ; i < test_repeat_outer ; ++i ) {
+    Kokkos::Impl::Timer timer ;
+
+    Functor::FutureType ftmp =
+      Kokkos::host_spawn( Kokkos::TaskSingle( sched )
+                        , Functor( sched , fib_input )
+                        );
+
+    Kokkos::wait( sched );
+    auto this_time = timer.seconds();
+    min_time = std::min(min_time, this_time);
+    time_sum += this_time;
+  }
+
+  auto avg_time = time_sum / test_repeat_outer;
+
+  Kokkos::finalize();
+
+  printf( "\"taskdag: alloc super repeat input output task-accum task-max\" %ld %d %d %d %ld %ld %ld\n"
+        , total_alloc_size
+        , min_superblock_size
+        , test_repeat_outer
+        , fib_input
+        , fib_output
+        , task_count_accum
+        , task_count_max );
+
+  printf( "\"taskdag: time (min, avg)\" %g %g\n", min_time, avg_time);
+  printf( "\"taskdag: tasks per second (max, avg)\" %g %g\n"
+        , number_alloc / min_time
+        , number_alloc / avg_time );
+
+  return 0 ;
+}
+
+#endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile.hpp lammps-20Jun17/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile.hpp
--- lammps-19May17/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,15 +44,13 @@
 #ifndef KOKKOS_CUDA_EXP_ITERATE_TILE_HPP
 #define KOKKOS_CUDA_EXP_ITERATE_TILE_HPP
 
-#include <iostream>
-#include <algorithm>
-#include <stdio.h>
-
 #include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
 #if defined( __CUDACC__ ) && defined( KOKKOS_HAVE_CUDA )
 
+#include <iostream>
+#include <algorithm>
+#include <cstdio>
+
 #include <utility>
 
 //#include<Cuda/Kokkos_CudaExec.hpp>
@@ -1298,3 +1296,4 @@
 
 #endif
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
--- lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -45,11 +45,10 @@
 #define KOKKOS_CUDAEXEC_HPP
 
 #include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
 #ifdef KOKKOS_ENABLE_CUDA
 
 #include <string>
+#include <cstdint>
 #include <Kokkos_Parallel.hpp>
 #include <impl/Kokkos_Error.hpp>
 #include <Cuda/Kokkos_Cuda_abort.hpp>
@@ -99,6 +98,8 @@
 CudaSpace::size_type cuda_internal_maximum_grid_count();
 CudaSpace::size_type cuda_internal_maximum_shared_words();
 
+CudaSpace::size_type cuda_internal_maximum_concurrent_block_count();
+
 CudaSpace::size_type * cuda_internal_scratch_flags( const CudaSpace::size_type size );
 CudaSpace::size_type * cuda_internal_scratch_space( const CudaSpace::size_type size );
 CudaSpace::size_type * cuda_internal_scratch_unified( const CudaSpace::size_type size );
@@ -146,7 +147,7 @@
 
 namespace Kokkos {
 namespace Impl {
-  void* cuda_resize_scratch_space(size_t bytes, bool force_shrink = false);
+  void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink = false);
 }
 }
 
@@ -319,3 +320,4 @@
 #endif /* defined( __CUDACC__ ) */
 #endif /* defined( KOKKOS_ENABLE_CUDA ) */
 #endif /* #ifndef KOKKOS_CUDAEXEC_HPP */
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
--- lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,16 +41,15 @@
 //@HEADER
 */
 
-#include <stdlib.h>
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_CUDA
+
+#include <cstdlib>
 #include <iostream>
 #include <sstream>
 #include <stdexcept>
 #include <algorithm>
 #include <atomic>
-#include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
-#ifdef KOKKOS_ENABLE_CUDA
 
 #include <Kokkos_Core.hpp>
 #include <Kokkos_Cuda.hpp>
@@ -890,9 +889,9 @@
   }
 }
 
-void* cuda_resize_scratch_space(size_t bytes, bool force_shrink) {
+void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink) {
   static void* ptr = NULL;
-  static size_t current_size = 0;
+  static std::int64_t current_size = 0;
   if(current_size == 0) {
     current_size = bytes;
     ptr = Kokkos::kokkos_malloc<Kokkos::CudaSpace>("CudaSpace::ScratchMemory",current_size);
@@ -911,5 +910,7 @@
 
 }
 }
+#else
+void KOKKOS_CORE_SRC_CUDA_CUDASPACE_PREVENT_LINK_ERROR() {}
 #endif // KOKKOS_ENABLE_CUDA
 
diff -Naur lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Alloc.hpp lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Alloc.hpp
--- lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Alloc.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Alloc.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -45,8 +45,6 @@
 #define KOKKOS_CUDA_ALLOCATION_TRACKING_HPP
 
 #include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
 #ifdef KOKKOS_ENABLE_CUDA
 
 #include <impl/Kokkos_Traits.hpp>
@@ -75,7 +73,7 @@
   new( functor ) DestructFunctor( arg_destruct );
 
   record->m_destruct_functor = & shared_allocation_destroy< DestructFunctor > ;
-  
+
   return record ;
 }
 
diff -Naur lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp
--- lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -45,8 +45,6 @@
 #define KOKKOS_CUDA_ERROR_HPP
 
 #include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
 #ifdef KOKKOS_ENABLE_CUDA
 
 namespace Kokkos { namespace Impl {
@@ -67,3 +65,4 @@
 
 #endif //KOKKOS_ENABLE_CUDA
 #endif //KOKKOS_CUDA_ERROR_HPP
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
--- lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,11 +44,11 @@
 /*--------------------------------------------------------------------------*/
 /* Kokkos interfaces */
 
-#include <Kokkos_Core.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
+#include <Kokkos_Macros.hpp>
 #ifdef KOKKOS_ENABLE_CUDA
 
+#include <Kokkos_Core.hpp>
+
 #include <Cuda/Kokkos_Cuda_Error.hpp>
 #include <Cuda/Kokkos_Cuda_Internal.hpp>
 #include <impl/Kokkos_Error.hpp>
@@ -56,7 +56,7 @@
 
 /*--------------------------------------------------------------------------*/
 /* Standard 'C' libraries */
-#include <stdlib.h>
+#include <cstdlib>
 
 /* Standard 'C++' libraries */
 #include <vector>
@@ -404,9 +404,23 @@
     // Query what compute capability architecture a kernel executes:
     m_cudaArch = cuda_kernel_arch();
 
-    if ( m_cudaArch != cudaProp.major * 100 + cudaProp.minor * 10 ) {
+    int compiled_major = m_cudaArch / 100;
+    int compiled_minor = ( m_cudaArch % 100 ) / 10;
+
+    if ( compiled_major < 5 && cudaProp.major >= 5 ) {
+      std::stringstream ss;
+      ss << "Kokkos::Cuda::initialize ERROR: running kernels compiled for compute capability "
+         << compiled_major << "." << compiled_minor
+         << " (< 5.0) on device with compute capability "
+         << cudaProp.major << "." << cudaProp.minor
+         << " (>=5.0), this would give incorrect results!"
+         << std::endl ;
+      std::string msg = ss.str();
+      Kokkos::abort( msg.c_str() );
+    }
+    if ( compiled_major != cudaProp.major || compiled_minor != cudaProp.minor ) {
       std::cerr << "Kokkos::Cuda::initialize WARNING: running kernels compiled for compute capability "
-                << ( m_cudaArch / 100 ) << "." << ( ( m_cudaArch % 100 ) / 10 )
+                << compiled_major << "." << compiled_minor
                 << " on device with compute capability "
                 << cudaProp.major << "." << cudaProp.minor
                 << " , this will likely reduce potential performance."
@@ -661,6 +675,15 @@
 Cuda::size_type cuda_internal_multiprocessor_count()
 { return CudaInternal::singleton().m_multiProcCount ; }
 
+CudaSpace::size_type cuda_internal_maximum_concurrent_block_count()
+{
+  // Compute capability 5.0 through 6.2
+  enum : int { max_resident_blocks_per_multiprocessor = 32 };
+
+   return CudaInternal::singleton().m_multiProcCount
+          * max_resident_blocks_per_multiprocessor ;
+};
+
 Cuda::size_type cuda_internal_maximum_warp_count()
 { return CudaInternal::singleton().m_maxWarpCount ; }
 
@@ -772,8 +795,10 @@
   Kokkos::Impl::cuda_device_synchronize();
 }
 
-} // namespace Kokkos
+const char* Cuda::name() { return "Cuda"; }
 
+} // namespace Kokkos
+#else
+void KOKKOS_CORE_SRC_CUDA_IMPL_PREVENT_LINK_ERROR() {}
 #endif // KOKKOS_ENABLE_CUDA
-//----------------------------------------------------------------------------
 
diff -Naur lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp
--- lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,19 +36,18 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
 #ifndef KOKKOS_CUDA_INTERNAL_HPP
 #define KOKKOS_CUDA_INTERNAL_HPP
-#include<iostream>
-#include <Kokkos_Macros.hpp>
 
-/* only compile this file if CUDA is enabled for Kokkos */
+#include <Kokkos_Macros.hpp>
 #ifdef KOKKOS_ENABLE_CUDA
 
+#include<iostream>
 #include <Cuda/Kokkos_Cuda_Error.hpp>
 
 namespace Kokkos { namespace Impl {
diff -Naur lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
--- lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,15 +44,14 @@
 #ifndef KOKKOS_CUDA_PARALLEL_HPP
 #define KOKKOS_CUDA_PARALLEL_HPP
 
-#include <iostream>
-#include <algorithm>
-#include <stdio.h>
-
 #include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
 #if defined( __CUDACC__ ) && defined( KOKKOS_ENABLE_CUDA )
 
+#include <iostream>
+#include <algorithm>
+#include <cstdio>
+#include <cstdint>
+
 #include <utility>
 #include <Kokkos_Parallel.hpp>
 
@@ -72,166 +71,6 @@
 namespace Kokkos {
 namespace Impl {
 
-template< typename Type >
-struct CudaJoinFunctor {
-  typedef Type value_type ;
-
-  KOKKOS_INLINE_FUNCTION
-  static void join( volatile value_type & update ,
-                    volatile const value_type & input )
-    { update += input ; }
-};
-
-class CudaTeamMember {
-private:
-
-  typedef Kokkos::Cuda                           execution_space ;
-  typedef execution_space::scratch_memory_space  scratch_memory_space ;
-
-  void                * m_team_reduce ;
-  scratch_memory_space  m_team_shared ;
-  int                   m_league_rank ;
-  int                   m_league_size ;
-
-public:
-
-  KOKKOS_INLINE_FUNCTION
-  const execution_space::scratch_memory_space & team_shmem() const
-    { return m_team_shared.set_team_thread_mode(0,1,0) ; }
-  KOKKOS_INLINE_FUNCTION
-  const execution_space::scratch_memory_space & team_scratch(const int& level) const
-    { return m_team_shared.set_team_thread_mode(level,1,0) ; }
-  KOKKOS_INLINE_FUNCTION
-  const execution_space::scratch_memory_space & thread_scratch(const int& level) const
-    { return m_team_shared.set_team_thread_mode(level,team_size(),team_rank()) ; }
-
-  KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank ; }
-  KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
-  KOKKOS_INLINE_FUNCTION int team_rank() const {
-    #ifdef __CUDA_ARCH__
-    return threadIdx.y ;
-    #else
-    return 1;
-    #endif
-  }
-  KOKKOS_INLINE_FUNCTION int team_size() const {
-    #ifdef __CUDA_ARCH__
-    return blockDim.y ;
-    #else
-    return 1;
-    #endif
-  }
-
-  KOKKOS_INLINE_FUNCTION void team_barrier() const {
-    #ifdef __CUDA_ARCH__
-    __syncthreads();
-    #endif
-  }
-
-  template<class ValueType>
-  KOKKOS_INLINE_FUNCTION void team_broadcast(ValueType& value, const int& thread_id) const {
-    #ifdef __CUDA_ARCH__
-    __shared__ ValueType sh_val;
-    if(threadIdx.x == 0 && threadIdx.y == thread_id) {
-      sh_val = value;
-    }
-    team_barrier();
-    value = sh_val;
-    team_barrier();
-    #endif
-  }
-
-  template< class ValueType, class JoinOp >
-  KOKKOS_INLINE_FUNCTION
-  typename JoinOp::value_type team_reduce( const ValueType & value
-                                         , const JoinOp & op_in ) const {
-      #ifdef __CUDA_ARCH__
-      typedef JoinLambdaAdapter<ValueType,JoinOp> JoinOpFunctor ;
-      const JoinOpFunctor op(op_in);
-      ValueType * const base_data = (ValueType *) m_team_reduce ;
-
-      __syncthreads(); // Don't write in to shared data until all threads have entered this function
-
-      if ( 0 == threadIdx.y ) { base_data[0] = 0 ; }
-
-      base_data[ threadIdx.y ] = value ;
-
-      Impl::cuda_intra_block_reduce_scan<false,JoinOpFunctor,void>( op , base_data );
-
-      return base_data[ blockDim.y - 1 ];
-      #else
-      return typename JoinOp::value_type();
-      #endif
-    }
-
-  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
-   *          with intra-team non-deterministic ordering accumulation.
-   *
-   *  The global inter-team accumulation value will, at the end of the
-   *  league's parallel execution, be the scan's total.
-   *  Parallel execution ordering of the league's teams is non-deterministic.
-   *  As such the base value for each team's scan operation is similarly
-   *  non-deterministic.
-   */
-  template< typename Type >
-  KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value , Type * const global_accum ) const {
-      #ifdef __CUDA_ARCH__
-      Type * const base_data = (Type *) m_team_reduce ;
-
-      __syncthreads(); // Don't write in to shared data until all threads have entered this function
-
-      if ( 0 == threadIdx.y ) { base_data[0] = 0 ; }
-
-      base_data[ threadIdx.y + 1 ] = value ;
-
-      Impl::cuda_intra_block_reduce_scan<true,Impl::CudaJoinFunctor<Type>,void>( Impl::CudaJoinFunctor<Type>() , base_data + 1 );
-
-      if ( global_accum ) {
-        if ( blockDim.y == threadIdx.y + 1 ) {
-          base_data[ blockDim.y ] = atomic_fetch_add( global_accum , base_data[ blockDim.y ] );
-        }
-        __syncthreads(); // Wait for atomic
-        base_data[ threadIdx.y ] += base_data[ blockDim.y ] ;
-      }
-
-      return base_data[ threadIdx.y ];
-      #else
-      return Type();
-      #endif
-    }
-
-  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
-   *
-   *  The highest rank thread can compute the reduction total as
-   *    reduction_total = dev.team_scan( value ) + value ;
-   */
-  template< typename Type >
-  KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value ) const {
-    return this->template team_scan<Type>( value , 0 );
-  }
-
-  //----------------------------------------
-  // Private for the driver
-
-  KOKKOS_INLINE_FUNCTION
-  CudaTeamMember( void * shared
-                , const int shared_begin
-                , const int shared_size
-                , void*     scratch_level_1_ptr
-                , const int scratch_level_1_size
-                , const int arg_league_rank
-                , const int arg_league_size )
-    : m_team_reduce( shared )
-    , m_team_shared( ((char *)shared) + shared_begin , shared_size,  scratch_level_1_ptr, scratch_level_1_size)
-    , m_league_rank( arg_league_rank )
-    , m_league_size( arg_league_size )
-    {}
-
-};
-
-} // namespace Impl
-
-namespace Impl {
 template< class ... Properties >
 class TeamPolicyInternal< Kokkos::Cuda , Properties ... >: public PolicyTraits<Properties ... >
 {
@@ -315,10 +154,10 @@
     if(team_size_<0) team_size_ = m_team_size;
     return m_team_scratch_size[level] + team_size_*m_thread_scratch_size[level];
   }
-  inline size_t team_scratch_size(int level) const {
+  inline int team_scratch_size(int level) const {
     return m_team_scratch_size[level];
   }
-  inline size_t thread_scratch_size(int level) const {
+  inline int thread_scratch_size(int level) const {
     return m_thread_scratch_size[level];
   }
 
@@ -458,6 +297,7 @@
 
   typedef Kokkos::Impl::CudaTeamMember member_type ;
 };
+
 } // namspace Impl
 } // namespace Kokkos
 
@@ -559,14 +399,14 @@
   //  [ team   shared space ]
   //
 
-  const FunctorType m_functor ;
-  const size_type   m_league_size ;
-  const size_type   m_team_size ;
-  const size_type   m_vector_size ;
-  const size_type   m_shmem_begin ;
-  const size_type   m_shmem_size ;
-  void*             m_scratch_ptr[2] ;
-  const int         m_scratch_size[2] ;
+  const FunctorType  m_functor ;
+  const size_type    m_league_size ;
+  const size_type    m_team_size ;
+  const size_type    m_vector_size ;
+  const int m_shmem_begin ;
+  const int m_shmem_size ;
+  void*              m_scratch_ptr[2] ;
+  const int m_scratch_size[2] ;
 
   template< class TagType >
   __device__ inline
@@ -619,6 +459,11 @@
                                     , league_rank
                                     , m_league_size ) );
     }
+    if ( m_scratch_size[1]>0 ) {
+      __syncthreads();
+      if (threadIdx.x==0 && threadIdx.y==0 )
+        kokkos_impl_cuda_lock_arrays.atomic[threadid]=0;
+    }
   }
 
   inline
@@ -885,7 +730,7 @@
   : m_functor( arg_functor )
   , m_policy(  arg_policy )
   , m_reducer( reducer )
-  , m_result_ptr( reducer.result_view().ptr_on_device() )
+  , m_result_ptr( reducer.view().ptr_on_device() )
   , m_scratch_space( 0 )
   , m_scratch_flags( 0 )
   , m_unified_space( 0 )
@@ -894,6 +739,8 @@
 
 //----------------------------------------------------------------------------
 
+#if 1
+
 template< class FunctorType , class ReducerType, class ... Properties >
 class ParallelReduce< FunctorType
                     , Kokkos::TeamPolicy< Properties ... >
@@ -990,6 +837,11 @@
     }
 
     run(Kokkos::Impl::if_c<UseShflReduction, DummyShflReductionType, DummySHMEMReductionType>::select(1,1.0), threadid );
+    if ( m_scratch_size[1]>0 ) {
+      __syncthreads();
+      if (threadIdx.x==0 && threadIdx.y==0 )
+        kokkos_impl_cuda_lock_arrays.atomic[threadid]=0;
+    }
   }
 
   __device__ inline
@@ -1032,6 +884,7 @@
 
       for ( unsigned i = threadIdx.y ; i < word_count.value ; i += blockDim.y ) { global[i] = shared[i]; }
     }
+
   }
 
   __device__ inline
@@ -1148,7 +1001,7 @@
     m_team_begin = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( arg_functor , m_team_size );
     m_shmem_begin = sizeof(double) * ( m_team_size + 2 );
     m_shmem_size = arg_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , m_team_size );
-    m_scratch_ptr[1] = cuda_resize_scratch_space(m_scratch_size[1]*(Cuda::concurrency()/(m_team_size*m_vector_size)));
+    m_scratch_ptr[1] = cuda_resize_scratch_space(static_cast<std::int64_t>(m_scratch_size[1])*(static_cast<std::int64_t>(Cuda::concurrency()/(m_team_size*m_vector_size))));
     m_scratch_size[0] = m_shmem_size;
     m_scratch_size[1] = arg_policy.scratch_size(1,m_team_size);
 
@@ -1184,7 +1037,7 @@
                 , const ReducerType & reducer)
   : m_functor( arg_functor )
   , m_reducer( reducer )
-  , m_result_ptr( reducer.result_view().ptr_on_device() )
+  , m_result_ptr( reducer.view().ptr_on_device() )
   , m_scratch_space( 0 )
   , m_scratch_flags( 0 )
   , m_unified_space( 0 )
@@ -1237,6 +1090,364 @@
   }
 };
 
+//----------------------------------------------------------------------------
+#else
+//----------------------------------------------------------------------------
+
+template< class FunctorType , class ReducerType, class ... Properties >
+class ParallelReduce< FunctorType
+                    , Kokkos::TeamPolicy< Properties ... >
+                    , ReducerType
+                    , Kokkos::Cuda
+                    >
+{
+private:
+
+  enum : int { align_scratch_value = 0x0100 /* 256 */ };
+  enum : int { align_scratch_mask  = align_scratch_value - 1 };
+
+  KOKKOS_INLINE_FUNCTION static constexpr
+  int align_scratch( const int n )
+    {
+      return ( n & align_scratch_mask )
+             ? n + align_scratch_value - ( n & align_scratch_mask ) : n ;
+    }
+
+  //----------------------------------------
+  // Reducer does not wrap a functor
+  template< class R = ReducerType , class F = void >
+  struct reducer_type : public R {
+
+    template< class S >
+    using rebind = reducer_type< typename R::rebind<S> , void > ;
+
+    KOKKOS_INLINE_FUNCTION
+    reducer_type( FunctorType const *
+                , ReducerType const * arg_reducer
+                , typename R::value_type * arg_value )
+      : R( *arg_reducer , arg_value ) {}
+  };
+
+  // Reducer does wrap a functor
+  template< class R >
+  struct reducer_type< R , FunctorType > : public R {
+
+    template< class S >
+    using rebind = reducer_type< typename R::rebind<S> , FunctorType > ;
+
+    KOKKOS_INLINE_FUNCTION
+    reducer_type( FunctorType const * arg_functor
+                , ReducerType const *
+                , typename R::value_type * arg_value )
+      : R( arg_functor , arg_value ) {}
+  };
+
+  //----------------------------------------
+
+  typedef TeamPolicyInternal< Kokkos::Cuda, Properties ... >  Policy ;
+  typedef CudaTeamMember                           Member ;
+  typedef typename Policy::work_tag                WorkTag ;
+  typedef typename reducer_type<>::pointer_type    pointer_type ;
+  typedef typename reducer_type<>::reference_type  reference_type ;
+  typedef typename reducer_type<>::value_type      value_type ;
+
+  typedef Kokkos::Impl::FunctorAnalysis
+    < Kokkos::Impl::FunctorPatternInterface::REDUCE
+    , Policy
+    , FunctorType
+    > Analysis ;
+
+public:
+
+  typedef FunctorType      functor_type ;
+  typedef Cuda::size_type  size_type ;
+
+private:
+
+  const FunctorType     m_functor ;
+  const reducer_type<>  m_reducer ;
+  size_type *           m_scratch_space ;
+  size_type *           m_unified_space ;
+  size_type             m_team_begin ;
+  size_type             m_shmem_begin ;
+  size_type             m_shmem_size ;
+  void*                 m_scratch_ptr[2] ;
+  int                   m_scratch_size[2] ;
+  const size_type       m_league_size ;
+  const size_type       m_team_size ;
+  const size_type       m_vector_size ;
+
+  template< class TagType >
+  __device__ inline
+  typename std::enable_if< std::is_same< TagType , void >::value >::type
+  exec_team( const Member & member , reference_type update ) const
+    { m_functor( member , update ); }
+
+  template< class TagType >
+  __device__ inline
+  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+  exec_team( const Member & member , reference_type update ) const
+    { m_functor( TagType() , member , update ); }
+
+
+public:
+
+  __device__ inline
+  void operator() () const
+    {
+      void * const shmem = kokkos_impl_cuda_shared_memory<char>();
+
+      const bool reduce_to_host =
+        std::is_same< typename reducer_type<>::memory_space
+                    , Kokkos::HostSpace >::value &&
+        m_reducer.data();
+
+      value_type value ;
+
+      typename reducer_type<>::rebind< CudaSpace >
+        reduce( & m_functor , & m_reducer , & value );
+
+      reduce.init( reduce.data() );
+
+      // Iterate this block through the league
+
+      for ( int league_rank = blockIdx.x
+          ; league_rank < m_league_size
+          ; league_rank += gridDim.x ) {
+
+        // Initialization of team member data:
+
+        const Member member
+          ( shmem
+          , m_shmem_team_begin
+          , m_shmem_team_size
+          , reinterpret_cast<char*>(m_scratch_space) + m_global_team_begin
+          , m_global_team_size
+          , league_rank
+          , m_league_size );
+
+        ParallelReduce::template
+          exec_team< WorkTag >( member , reduce.reference() );
+      }
+
+      if ( Member::global_reduce( reduce
+                                , m_scratch_space
+                                , reinterpret_cast<char*>(m_scratch_space)
+                                  + aligned_flag_size
+                                , shmem
+                                , m_shmem_size ) ) {
+
+        // Single thread with data in value
+
+        reduce.final( reduce.data() );
+
+        if ( reduce_to_host ) {
+          reducer.copy( m_unified_space , reduce.data() );
+        }
+      }
+    }
+
+
+  inline
+  void execute()
+    {
+      const bool reduce_to_host =
+        std::is_same< typename reducer_type<>::memory_space
+                    , Kokkos::HostSpace >::value &&
+        m_reducer.data();
+
+      const bool reduce_to_gpu =
+        std::is_same< typename reducer_type<>::memory_space
+                    , Kokkos::CudaSpace >::value &&
+        m_reducer.data();
+
+      if ( m_league_size && m_team_size ) {
+
+        const int value_size = Analysis::value_size( m_functor );
+
+        m_scratch_space = cuda_internal_scratch_space( m_scratch_size );
+        m_unified_space = cuda_internal_scratch_unified( value_size );
+
+        const dim3 block( m_vector_size , m_team_size , m_team_per_block );
+        const dim3 grid( m_league_size , 1 , 1 );
+        const int  shmem = m_shmem_team_begin + m_shmem_team_size ;
+
+        // copy to device and execute
+        CudaParallelLaunch<ParallelReduce>( *this, grid, block, shmem );
+
+        Cuda::fence();
+
+        if ( reduce_to_host ) {
+          m_reducer.copy( m_reducer.data() , pointer_type(m_unified_space) );
+        }
+      }
+      else if ( reduce_to_host ) {
+        m_reducer.init( m_reducer.data() );
+      }
+      else if ( reduce_to_gpu ) {
+        value_type tmp ;
+        m_reduce.init( & tmp );
+        cudaMemcpy( m_reduce.data() , & tmp , cudaMemcpyHostToDevice );
+      }
+    }
+
+
+  /**\brief  Set up parameters and allocations for kernel launch.
+   *
+   *  block = { vector_size , team_size , team_per_block }
+   *  grid  = { number_of_teams , 1 , 1 }
+   *
+   *  shmem = shared memory for:
+   *    [ team_reduce_buffer
+   *    , team_scratch_buffer_level_0 ]
+   *  reused by:
+   *    [ global_reduce_buffer ]
+   *
+   *  global_scratch for:
+   *    [ global_reduce_flag_buffer
+   *    , global_reduce_value_buffer
+   *    , team_scratch_buffer_level_1 * max_concurrent_team ]
+   */
+
+  ParallelReduce( FunctorType && arg_functor
+                , Policy      && arg_policy
+                , ReducerType const & arg_reducer
+                )
+  : m_functor( arg_functor )
+    // the input reducer may wrap the input functor so must
+    // generate a reducer bound to the copied functor.
+  , m_reducer( & m_functor , & arg_reducer , arg_reducer.data() )
+  , m_scratch_space( 0 )
+  , m_unified_space( 0 )
+  , m_team_begin( 0 )
+  , m_shmem_begin( 0 )
+  , m_shmem_size( 0 )
+  , m_scratch_ptr{NULL,NULL}
+  , m_league_size( arg_policy.league_size() )
+  , m_team_per_block( 0 )
+  , m_team_size( arg_policy.team_size() )
+  , m_vector_size( arg_policy.vector_length() )
+  {
+    if ( 0 == m_league_size ) return ;
+
+    const int value_size = Analysis::value_size( m_functor );
+
+    //----------------------------------------
+    // Vector length must be <= WarpSize and power of two
+
+    const bool ok_vector = m_vector_size < CudaTraits::WarpSize &&
+      Kokkos::Impl::is_integral_power_of_two( m_vector_size );
+
+    //----------------------------------------
+
+    if ( 0 == m_team_size ) {
+      // Team size is AUTO, use a whole block per team.
+      // Calculate block size using the occupance calculator.
+      // Occupancy calculator assumes whole block.
+
+      m_team_size =
+        Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce >
+          ( arg_functor
+          , arg_policy.vector_length()
+          , arg_policy.team_scratch_size(0)
+          , arg_policy.thread_scratch_size(0) / arg_policy.vector_length() );
+
+      m_team_per_block = 1 ;
+    }
+
+    //----------------------------------------
+    // How many CUDA threads per team.
+    // If more than a warp or multiple teams cannot exactly fill a warp
+    // then only one team per block.
+
+    const int team_threads = m_team_size * m_vector_size ;
+
+    if ( ( CudaTraits::WarpSize < team_threads ) ||
+         ( CudaTraits::WarpSize % team_threads ) ) {
+      m_team_per_block = 1 ;
+    }
+
+    //----------------------------------------
+    // How much team scratch shared memory determined from
+    // either the functor or the policy:
+
+    if ( CudaTraits::WarpSize < team_threads ) {
+      // Need inter-warp team reduction (collectives) shared memory
+      // Speculate an upper bound for the value size 
+
+      m_shmem_team_begin =
+        align_scratch( CudaTraits::warp_count(team_threads) * sizeof(double) );
+    }
+
+    m_shmem_team_size = arg_policy.scratch_size(0,m_team_size);
+
+    if ( 0 == m_shmem_team_size ) {
+      m_shmem_team_size = Analysis::team_shmem_size( m_functor , m_team_size );
+    }
+
+    m_shmem_team_size = align_scratch( m_shmem_team_size );
+
+    // Can fit a team in a block:
+
+    const bool ok_shmem_team =
+      ( m_shmem_team_begin + m_shmem_team_size )
+      < CudaTraits::SharedMemoryCapacity ;
+
+    //----------------------------------------
+
+    if ( 0 == m_team_per_block ) {
+      // Potentially more than one team per block.
+      // Determine number of teams per block based upon
+      // how much team scratch can fit and exactly filling each warp.
+
+      const int team_per_warp = team_threads / CudaTraits::WarpSize ;
+
+      const int max_team_per_block =
+        Kokkos::Impl::CudaTraits::SharedMemoryCapacity
+        / shmem_team_scratch_size ;
+
+      for ( m_team_per_block = team_per_warp ;
+            m_team_per_block + team_per_warp < max_team_per_block ;
+            m_team_per_block += team_per_warp );
+    }
+
+    //----------------------------------------
+    // How much global reduce scratch shared memory.
+
+    int shmem_global_reduce_size = 8 * value_size ;
+
+    //----------------------------------------
+    // Global scratch memory requirements.
+
+    const int aligned_flag_size = align_scratch( sizeof(int) );
+
+    const int max_concurrent_block =
+      cuda_internal_maximum_concurrent_block_count();
+
+    // Reduce space has claim flag followed by vaue buffer
+    const int global_reduce_value_size =
+      max_concurrent_block * 
+      ( aligned_flag_size + align_scratch( value_size ) );
+
+    // Scratch space has claim flag followed by scratch buffer
+    const int global_team_scratch_size =
+      max_concurrent_block * m_team_per_block *
+      ( aligned_flag_size +
+        align_scratch( arg_policy.scratch_size(1,m_team_size) / m_vector_size )
+      );
+
+    const int global_size = aligned_flag_size
+                          + global_reduce_value_size
+                          + global_team_scratch_size ;
+
+    m_global_reduce_begin = aligned_flag_size ;
+    m_global_team_begin   = m_global_reduce_begin + global_reduce_value_size ;
+    m_global_size         = m_global_team_begin + global_team_scratch_size ;
+  }
+};
+
+#endif
+
 } // namespace Impl
 } // namespace Kokkos
 
@@ -1468,390 +1679,6 @@
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Impl {
-  template<typename iType>
-  struct TeamThreadRangeBoundariesStruct<iType,CudaTeamMember> {
-    typedef iType index_type;
-    const iType start;
-    const iType end;
-    const iType increment;
-    const CudaTeamMember& thread;
-
-#ifdef __CUDA_ARCH__
-    __device__ inline
-    TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& count):
-      start( threadIdx.y ),
-      end( count ),
-      increment( blockDim.y ),
-      thread(thread_)
-    {}
-    __device__ inline
-    TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& begin_, const iType& end_):
-      start( begin_+threadIdx.y ),
-      end( end_ ),
-      increment( blockDim.y ),
-      thread(thread_)
-    {}
-#else
-    KOKKOS_INLINE_FUNCTION
-    TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& count):
-      start( 0 ),
-      end( count ),
-      increment( 1 ),
-      thread(thread_)
-    {}
-    KOKKOS_INLINE_FUNCTION
-    TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_,  const iType& begin_, const iType& end_):
-      start( begin_ ),
-      end( end_ ),
-      increment( 1 ),
-      thread(thread_)
-    {}
-#endif
-  };
-
-  template<typename iType>
-  struct ThreadVectorRangeBoundariesStruct<iType,CudaTeamMember> {
-    typedef iType index_type;
-    const iType start;
-    const iType end;
-    const iType increment;
-
-#ifdef __CUDA_ARCH__
-    __device__ inline
-    ThreadVectorRangeBoundariesStruct (const CudaTeamMember, const iType& count):
-    start( threadIdx.x ),
-    end( count ),
-    increment( blockDim.x )
-    {}
-    __device__ inline
-    ThreadVectorRangeBoundariesStruct (const iType& count):
-        start( threadIdx.x ),
-        end( count ),
-        increment( blockDim.x )
-     {}
-#else
-    KOKKOS_INLINE_FUNCTION
-    ThreadVectorRangeBoundariesStruct (const CudaTeamMember, const iType& count):
-      start( 0 ),
-      end( count ),
-      increment( 1 )
-    {}
-    KOKKOS_INLINE_FUNCTION
-        ThreadVectorRangeBoundariesStruct (const iType& count):
-          start( 0 ),
-          end( count ),
-          increment( 1 )
-        {}
-#endif
-    };
-
-} // namespace Impl
-
-template<typename iType>
-KOKKOS_INLINE_FUNCTION
-Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >
-TeamThreadRange( const Impl::CudaTeamMember & thread, const iType & count ) {
-  return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, count );
-}
-
-template< typename iType1, typename iType2 >
-KOKKOS_INLINE_FUNCTION
-Impl::TeamThreadRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type,
-                                       Impl::CudaTeamMember >
-TeamThreadRange( const Impl::CudaTeamMember & thread, const iType1 & begin, const iType2 & end ) {
-  typedef typename std::common_type< iType1, iType2 >::type iType;
-  return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, iType(begin), iType(end) );
-}
-
-template<typename iType>
-KOKKOS_INLINE_FUNCTION
-Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >
-ThreadVectorRange(const Impl::CudaTeamMember& thread, const iType& count) {
-  return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >(thread,count);
-}
-
-KOKKOS_INLINE_FUNCTION
-Impl::ThreadSingleStruct<Impl::CudaTeamMember> PerTeam(const Impl::CudaTeamMember& thread) {
-  return Impl::ThreadSingleStruct<Impl::CudaTeamMember>(thread);
-}
-
-KOKKOS_INLINE_FUNCTION
-Impl::VectorSingleStruct<Impl::CudaTeamMember> PerThread(const Impl::CudaTeamMember& thread) {
-  return Impl::VectorSingleStruct<Impl::CudaTeamMember>(thread);
-}
-
-} // namespace Kokkos
-
-namespace Kokkos {
-
-  /** \brief  Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1.
-   *
-   * The range i=0..N-1 is mapped to all threads of the the calling thread team.
-   * This functionality requires C++11 support.*/
-template<typename iType, class Lambda>
-KOKKOS_INLINE_FUNCTION
-void parallel_for(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::CudaTeamMember>& loop_boundaries, const Lambda& lambda) {
-  #ifdef __CUDA_ARCH__
-  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
-    lambda(i);
-  #endif
-}
-
-/** \brief  Inter-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
- *
- * The range i=0..N-1 is mapped to all threads of the the calling thread team and a summation of
- * val is performed and put into result. This functionality requires C++11 support.*/
-template< typename iType, class Lambda, typename ValueType >
-KOKKOS_INLINE_FUNCTION
-void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::CudaTeamMember>& loop_boundaries,
-                     const Lambda & lambda, ValueType& result) {
-
-#ifdef __CUDA_ARCH__
-  result = ValueType();
-
-  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
-    lambda(i,result);
-  }
-
-  Impl::cuda_intra_warp_reduction(result,[&] (ValueType& dst, const ValueType& src)
-      { dst+=src; });
-  Impl::cuda_inter_warp_reduction(result,[&] (ValueType& dst, const ValueType& src)
-      { dst+=src; });
-#endif
-}
-
-/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
- *
- * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
- * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
- * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
- * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
- * '1 for *'). This functionality requires C++11 support.*/
-template< typename iType, class Lambda, typename ValueType, class JoinType >
-KOKKOS_INLINE_FUNCTION
-void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::CudaTeamMember>& loop_boundaries,
-                     const Lambda & lambda, const JoinType& join, ValueType& init_result) {
-
-#ifdef __CUDA_ARCH__
-  ValueType result = init_result;
-
-  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
-    lambda(i,result);
-  }
-
-  Impl::cuda_intra_warp_reduction(result, join );
-  Impl::cuda_inter_warp_reduction(result, join );
-
-  init_result = result;
-#endif
-}
-
-} //namespace Kokkos
-
-namespace Kokkos {
-/** \brief  Intra-thread vector parallel_for. Executes lambda(iType i) for each i=0..N-1.
- *
- * The range i=0..N-1 is mapped to all vector lanes of the the calling thread.
- * This functionality requires C++11 support.*/
-template<typename iType, class Lambda>
-KOKKOS_INLINE_FUNCTION
-void parallel_for(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >&
-    loop_boundaries, const Lambda& lambda) {
-#ifdef __CUDA_ARCH__
-  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
-    lambda(i);
-#endif
-}
-
-/** \brief  Intra-thread vector parallel_reduce.
- *
- *  Calls lambda(iType i, ValueType & val) for each i=[0..N).
- *
- *  The range [0..N) is mapped to all vector lanes of
- *  the calling thread and a reduction of val is performed using +=
- *  and output into result.
- *
- *  The identity value for the += operator is assumed to be the default
- *  constructed value.
- */
-template< typename iType, class Lambda, typename ValueType >
-KOKKOS_INLINE_FUNCTION
-void parallel_reduce
-  ( Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >
-      const & loop_boundaries
-  , Lambda const & lambda
-  , ValueType & result )
-{
-#ifdef __CUDA_ARCH__
-  result = ValueType();
-
-  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
-    lambda(i,result);
-  }
-
-  Impl::cuda_intra_warp_vector_reduce(
-    Impl::Reducer< ValueType , Impl::ReduceSum< ValueType > >( & result ) );
-
-#endif
-}
-
-/** \brief  Intra-thread vector parallel_reduce.
- *
- *  Calls lambda(iType i, ValueType & val) for each i=[0..N).
- *
- *  The range [0..N) is mapped to all vector lanes of
- *  the calling thread and a reduction of val is performed
- *  using JoinType::operator()(ValueType& val, const ValueType& update)
- *  and output into result.
- *
- *  The input value of result must be the identity value for the
- *  reduction operation; e.g., ( 0 , += ) or ( 1 , *= ).
- */
-template< typename iType, class Lambda, typename ValueType, class JoinType >
-KOKKOS_INLINE_FUNCTION
-void parallel_reduce
-  ( Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >
-      const & loop_boundaries
-  , Lambda const & lambda
-  , JoinType const & join
-  , ValueType & result )
-{
-#ifdef __CUDA_ARCH__
-
-  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
-    lambda(i,result);
-  }
-
-  Impl::cuda_intra_warp_vector_reduce(
-    Impl::Reducer< ValueType , JoinType >( join , & result ) );
-
-#endif
-}
-
-/** \brief  Intra-thread vector parallel exclusive prefix sum. Executes lambda(iType i, ValueType & val, bool final)
- *          for each i=0..N-1.
- *
- * The range i=0..N-1 is mapped to all vector lanes in the thread and a scan operation is performed.
- * Depending on the target execution space the operator might be called twice: once with final=false
- * and once with final=true. When final==true val contains the prefix sum value. The contribution of this
- * "i" needs to be added to val no matter whether final==true or not. In a serial execution
- * (i.e. team_size==1) the operator is only called once with final==true. Scan_val will be set
- * to the final sum value over all vector lanes.
- * This functionality requires C++11 support.*/
-template< typename iType, class FunctorType >
-KOKKOS_INLINE_FUNCTION
-void parallel_scan(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >&
-      loop_boundaries, const FunctorType & lambda) {
-
-#ifdef __CUDA_ARCH__
-  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , void > ValueTraits ;
-  typedef typename ValueTraits::value_type value_type ;
-
-  value_type scan_val = value_type();
-  const int VectorLength = blockDim.x;
-
-  iType loop_bound = ((loop_boundaries.end+VectorLength-1)/VectorLength) * VectorLength;
-  for(int _i = threadIdx.x; _i < loop_bound; _i += VectorLength) {
-    value_type val = value_type();
-    if(_i<loop_boundaries.end)
-      lambda(_i , val , false);
-
-    value_type tmp = val;
-    value_type result_i;
-
-    if(threadIdx.x%VectorLength == 0)
-      result_i = tmp;
-    if (VectorLength > 1) {
-      const value_type tmp2 = shfl_up(tmp, 1,VectorLength);
-      if(threadIdx.x > 0)
-        tmp+=tmp2;
-    }
-    if(threadIdx.x%VectorLength == 1)
-      result_i = tmp;
-    if (VectorLength > 3) {
-      const value_type tmp2 = shfl_up(tmp, 2,VectorLength);
-      if(threadIdx.x > 1)
-        tmp+=tmp2;
-    }
-    if ((threadIdx.x%VectorLength >= 2) &&
-        (threadIdx.x%VectorLength < 4))
-      result_i = tmp;
-    if (VectorLength > 7) {
-      const value_type tmp2 = shfl_up(tmp, 4,VectorLength);
-      if(threadIdx.x > 3)
-        tmp+=tmp2;
-    }
-    if ((threadIdx.x%VectorLength >= 4) &&
-        (threadIdx.x%VectorLength < 8))
-      result_i = tmp;
-    if (VectorLength > 15) {
-      const value_type tmp2 = shfl_up(tmp, 8,VectorLength);
-      if(threadIdx.x > 7)
-        tmp+=tmp2;
-    }
-    if ((threadIdx.x%VectorLength >= 8) &&
-        (threadIdx.x%VectorLength < 16))
-      result_i = tmp;
-    if (VectorLength > 31) {
-      const value_type tmp2 = shfl_up(tmp, 16,VectorLength);
-      if(threadIdx.x > 15)
-        tmp+=tmp2;
-    }
-    if (threadIdx.x%VectorLength >= 16)
-      result_i = tmp;
-
-    val = scan_val + result_i - val;
-    scan_val += shfl(tmp,VectorLength-1,VectorLength);
-    if(_i<loop_boundaries.end)
-      lambda(_i , val , true);
-  }
-#endif
-}
-
-}
-
-namespace Kokkos {
-
-template<class FunctorType>
-KOKKOS_INLINE_FUNCTION
-void single(const Impl::VectorSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda) {
-#ifdef __CUDA_ARCH__
-  if(threadIdx.x == 0) lambda();
-#endif
-}
-
-template<class FunctorType>
-KOKKOS_INLINE_FUNCTION
-void single(const Impl::ThreadSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda) {
-#ifdef __CUDA_ARCH__
-  if(threadIdx.x == 0 && threadIdx.y == 0) lambda();
-#endif
-}
-
-template<class FunctorType, class ValueType>
-KOKKOS_INLINE_FUNCTION
-void single(const Impl::VectorSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda, ValueType& val) {
-#ifdef __CUDA_ARCH__
-  if(threadIdx.x == 0) lambda(val);
-  val = shfl(val,0,blockDim.x);
-#endif
-}
-
-template<class FunctorType, class ValueType>
-KOKKOS_INLINE_FUNCTION
-void single(const Impl::ThreadSingleStruct<Impl::CudaTeamMember>& single_struct, const FunctorType& lambda, ValueType& val) {
-#ifdef __CUDA_ARCH__
-  if(threadIdx.x == 0 && threadIdx.y == 0) {
-    lambda(val);
-  }
-  single_struct.team_member.team_broadcast(val,0);
-#endif
-}
-
-}
-
-namespace Kokkos {
 
 namespace Impl {
   template< class FunctorType, class ExecPolicy, class ValueType , class Tag = typename ExecPolicy::work_tag>
@@ -1886,62 +1713,6 @@
 
   };
 
-  template< class FunctorType, class Enable = void>
-  struct ReduceFunctorHasInit {
-    enum {value = false};
-  };
-
-  template< class FunctorType>
-  struct ReduceFunctorHasInit<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::init ) >::type > {
-    enum {value = true};
-  };
-
-  template< class FunctorType, class Enable = void>
-  struct ReduceFunctorHasJoin {
-    enum {value = false};
-  };
-
-  template< class FunctorType>
-  struct ReduceFunctorHasJoin<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::join ) >::type > {
-    enum {value = true};
-  };
-
-  template< class FunctorType, class Enable = void>
-  struct ReduceFunctorHasFinal {
-    enum {value = false};
-  };
-
-  template< class FunctorType>
-  struct ReduceFunctorHasFinal<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::final ) >::type > {
-    enum {value = true};
-  };
-
-  template< class FunctorType, class Enable = void>
-    struct ReduceFunctorHasShmemSize {
-      enum {value = false};
-    };
-
-    template< class FunctorType>
-    struct ReduceFunctorHasShmemSize<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::team_shmem_size ) >::type > {
-      enum {value = true};
-    };
-
-  template< class FunctorType, bool Enable =
-      ( FunctorDeclaresValueType<FunctorType,void>::value) ||
-      ( ReduceFunctorHasInit<FunctorType>::value  ) ||
-      ( ReduceFunctorHasJoin<FunctorType>::value  ) ||
-      ( ReduceFunctorHasFinal<FunctorType>::value ) ||
-      ( ReduceFunctorHasShmemSize<FunctorType>::value )
-      >
-  struct IsNonTrivialReduceFunctor {
-    enum {value = false};
-  };
-
-  template< class FunctorType>
-  struct IsNonTrivialReduceFunctor<FunctorType, true> {
-    enum {value = true};
-  };
-
   template<class FunctorType, class ResultType, class Tag, bool Enable = IsNonTrivialReduceFunctor<FunctorType>::value >
   struct FunctorReferenceType {
     typedef ResultType& reference_type;
@@ -1965,6 +1736,7 @@
 }
 
 } // namespace Kokkos
-#endif /* defined( __CUDACC__ ) */
 
+#endif /* defined( __CUDACC__ ) */
 #endif /* #ifndef KOKKOS_CUDA_PARALLEL_HPP */
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
--- lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -45,8 +45,6 @@
 #define KOKKOS_CUDA_REDUCESCAN_HPP
 
 #include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
 #if defined( __CUDACC__ ) && defined( KOKKOS_ENABLE_CUDA )
 
 #include <utility>
@@ -63,6 +61,7 @@
 namespace Impl {
 
 //----------------------------------------------------------------------------
+// Shuffle operations require input to be a register (stack) variable
 
 template< typename T >
 __device__ inline
@@ -141,77 +140,6 @@
 }
 
 //----------------------------------------------------------------------------
-/** \brief  Reduce within a warp over blockDim.x, the "vector" dimension.
- *
- *  This will be called within a nested, intra-team parallel operation.
- *  Use shuffle operations to avoid conflicts with shared memory usage.
- *
- *  Requires:
- *    blockDim.x is power of 2
- *    blockDim.x <= 32 (one warp)
- *
- *  Cannot use "butterfly" pattern because floating point
- *  addition is non-associative.  Therefore, must broadcast
- *  the final result.
- */
-template< class Reducer >
-__device__ inline
-void cuda_intra_warp_vector_reduce( Reducer const & reducer )
-{
-  static_assert(
-    std::is_reference< typename Reducer::reference_type >::value , "" );
-
-  if ( 1 < blockDim.x ) {
-
-    typename Reducer::value_type tmp ;
-
-    for ( int i = blockDim.x ; ( i >>= 1 ) ; ) {
-
-      cuda_shfl_down( tmp , reducer.reference() , i , blockDim.x );
-
-      if ( threadIdx.x < i ) { reducer.join( reducer.data() , & tmp ); }
-    }
-
-    // Broadcast from root "lane" to all other "lanes"
-
-    cuda_shfl( reducer.reference() , reducer.reference() , 0 , blockDim.x );
-  }
-}
-
-/** \brief  Inclusive scan over blockDim.x, the "vector" dimension.
- *
- *  This will be called within a nested, intra-team parallel operation.
- *  Use shuffle operations to avoid conflicts with shared memory usage.
- *
- *  Algorithm is concurrent bottom-up reductions in triangular pattern
- *  where each CUDA thread is the root of a reduction tree from the
- *  zeroth CUDA thread to itself.
- *
- *  Requires:
- *    blockDim.x is power of 2
- *    blockDim.x <= 32 (one warp)
- */
-template< typename ValueType >
-__device__ inline
-void cuda_intra_warp_vector_inclusive_scan( ValueType & local )
-{
-  ValueType tmp ;
-
-  // Bottom up:
-  //   [t] += [t-1] if t >= 1
-  //   [t] += [t-2] if t >= 2
-  //   [t] += [t-4] if t >= 4
-  // ...
-
-  for ( int i = 1 ; i < blockDim.x ; i <<= 1 ) {
-
-    cuda_shfl_up( tmp , local , i , blockDim.x );
-
-    if ( i <= threadIdx.x ) { local += tmp ; }
-  }
-}
-
-//----------------------------------------------------------------------------
 /*
  *  Algorithmic constraints:
  *   (a) threads with same threadIdx.y have same value
@@ -247,12 +175,12 @@
 
   #define STEP_WIDTH 4
   // Depending on the ValueType _shared__ memory must be aligned up to 8byte boundaries
-  // The reason not to use ValueType directly is that for types with constructors it 
+  // The reason not to use ValueType directly is that for types with constructors it
   // could lead to race conditions
   __shared__ double sh_result[(sizeof(ValueType)+7)/8*STEP_WIDTH];
   ValueType* result = (ValueType*) & sh_result;
-  const unsigned step = 32 / blockDim.x;
-  unsigned shift = STEP_WIDTH;
+  const int step = 32 / blockDim.x;
+  int shift = STEP_WIDTH;
   const int id = threadIdx.y%step==0?threadIdx.y/step:65000;
   if(id < STEP_WIDTH ) {
     result[id] = value;
@@ -297,7 +225,7 @@
   //Do the intra-block reduction with shfl operations and static shared memory
   cuda_intra_block_reduction(value,join,max_active_thread);
 
-  const unsigned id = threadIdx.y*blockDim.x + threadIdx.x;
+  const int id = threadIdx.y*blockDim.x + threadIdx.x;
 
   //One thread in the block writes block result to global scratch_memory
   if(id == 0 ) {
@@ -329,35 +257,35 @@
 
       //Reduce all global values with splitting work over threads in one warp
       const int step_size = blockDim.x*blockDim.y < 32 ? blockDim.x*blockDim.y : 32;
-      for(int i=id; i<gridDim.x; i+=step_size) {
+      for(int i=id; i<(int)gridDim.x; i+=step_size) {
         value_type tmp = global[i];
         join(value, tmp);
       }
 
       //Perform shfl reductions within the warp only join if contribution is valid (allows gridDim.x non power of two and <32)
-      if (blockDim.x*blockDim.y > 1) {
+      if (int(blockDim.x*blockDim.y) > 1) {
         value_type tmp = Kokkos::shfl_down(value, 1,32);
-        if( id + 1 < gridDim.x )
+        if( id + 1 < int(gridDim.x) )
           join(value, tmp);
       }
-      if (blockDim.x*blockDim.y > 2) {
+      if (int(blockDim.x*blockDim.y) > 2) {
         value_type tmp = Kokkos::shfl_down(value, 2,32);
-        if( id + 2 < gridDim.x )
+        if( id + 2 < int(gridDim.x) )
           join(value, tmp);
       }
-      if (blockDim.x*blockDim.y > 4) {
+      if (int(blockDim.x*blockDim.y) > 4) {
         value_type tmp = Kokkos::shfl_down(value, 4,32);
-        if( id + 4 < gridDim.x )
+        if( id + 4 < int(gridDim.x) )
           join(value, tmp);
       }
-      if (blockDim.x*blockDim.y > 8) {
+      if (int(blockDim.x*blockDim.y) > 8) {
         value_type tmp = Kokkos::shfl_down(value, 8,32);
-        if( id + 8 < gridDim.x )
+        if( id + 8 < int(gridDim.x) )
           join(value, tmp);
       }
-      if (blockDim.x*blockDim.y > 16) {
+      if (int(blockDim.x*blockDim.y) > 16) {
         value_type tmp = Kokkos::shfl_down(value, 16,32);
-        if( id + 16 < gridDim.x )
+        if( id + 16 < int(gridDim.x) )
           join(value, tmp);
       }
     }
@@ -370,6 +298,166 @@
 #endif
 }
 
+template< class ReducerType >
+__device__ inline
+typename std::enable_if< Kokkos::is_reducer<ReducerType>::value >::type
+cuda_intra_warp_reduction( const ReducerType& reducer,
+                           const int max_active_thread = blockDim.y) {
+
+  typedef typename ReducerType::value_type ValueType;
+
+  unsigned int shift = 1;
+
+  ValueType result = reducer.reference();
+  //Reduce over values from threads with different threadIdx.y
+  while(blockDim.x * shift < 32 ) {
+    const ValueType tmp = shfl_down(result, blockDim.x*shift,32u);
+    //Only join if upper thread is active (this allows non power of two for blockDim.y
+    if(threadIdx.y + shift < max_active_thread)
+      reducer.join(result , tmp);
+    shift*=2;
+  }
+
+  result = shfl(result,0,32);
+  reducer.reference() = result;
+}
+
+template< class ReducerType >
+__device__ inline
+typename std::enable_if< Kokkos::is_reducer<ReducerType>::value >::type
+cuda_inter_warp_reduction( const ReducerType& reducer,
+                           const int max_active_thread = blockDim.y) {
+
+  typedef typename ReducerType::value_type ValueType;
+
+  #define STEP_WIDTH 4
+  // Depending on the ValueType _shared__ memory must be aligned up to 8byte boundaries
+  // The reason not to use ValueType directly is that for types with constructors it
+  // could lead to race conditions
+  __shared__ double sh_result[(sizeof(ValueType)+7)/8*STEP_WIDTH];
+  ValueType* result = (ValueType*) & sh_result;
+  ValueType value = reducer.reference();
+  const int step = 32 / blockDim.x;
+  int shift = STEP_WIDTH;
+  const int id = threadIdx.y%step==0?threadIdx.y/step:65000;
+  if(id < STEP_WIDTH ) {
+    result[id] = value;
+  }
+  __syncthreads();
+  while (shift<=max_active_thread/step) {
+    if(shift<=id && shift+STEP_WIDTH>id && threadIdx.x==0) {
+      reducer.join(result[id%STEP_WIDTH],value);
+    }
+    __syncthreads();
+    shift+=STEP_WIDTH;
+  }
+
+
+  value = result[0];
+  for(int i = 1; (i*step<max_active_thread) && i<STEP_WIDTH; i++)
+    reducer.join(value,result[i]);
+
+  reducer.reference() = value;
+}
+
+template< class ReducerType >
+__device__ inline
+typename std::enable_if< Kokkos::is_reducer<ReducerType>::value >::type
+cuda_intra_block_reduction( const ReducerType& reducer,
+                            const int max_active_thread = blockDim.y) {
+  cuda_intra_warp_reduction(reducer,max_active_thread);
+  cuda_inter_warp_reduction(reducer,max_active_thread);
+}
+
+template< class ReducerType>
+__device__ inline
+typename std::enable_if< Kokkos::is_reducer<ReducerType>::value , bool >::type
+cuda_inter_block_reduction( const ReducerType& reducer,
+                            Cuda::size_type * const m_scratch_space,
+                            Cuda::size_type * const m_scratch_flags,
+                            const int max_active_thread = blockDim.y) {
+#ifdef __CUDA_ARCH__
+  typedef typename ReducerType::value_type* pointer_type;
+  typedef typename ReducerType::value_type value_type;
+
+  //Do the intra-block reduction with shfl operations and static shared memory
+  cuda_intra_block_reduction(reducer,max_active_thread);
+
+  value_type value = reducer.reference();
+
+  const int id = threadIdx.y*blockDim.x + threadIdx.x;
+
+  //One thread in the block writes block result to global scratch_memory
+  if(id == 0 ) {
+    pointer_type global = ((pointer_type) m_scratch_space) + blockIdx.x;
+    *global = value;
+  }
+
+  //One warp of last block performs inter block reduction through loading the block values from global scratch_memory
+  bool last_block = false;
+
+  __syncthreads();
+  if ( id < 32 ) {
+    Cuda::size_type count;
+
+    //Figure out whether this is the last block
+    if(id == 0)
+      count = Kokkos::atomic_fetch_add(m_scratch_flags,1);
+    count = Kokkos::shfl(count,0,32);
+
+    //Last block does the inter block reduction
+    if( count == gridDim.x - 1) {
+      //set flag back to zero
+      if(id == 0)
+        *m_scratch_flags = 0;
+      last_block = true;
+      reducer.init(value);
+
+      pointer_type const volatile global = (pointer_type) m_scratch_space ;
+
+      //Reduce all global values with splitting work over threads in one warp
+      const int step_size = blockDim.x*blockDim.y < 32 ? blockDim.x*blockDim.y : 32;
+      for(int i=id; i<(int)gridDim.x; i+=step_size) {
+        value_type tmp = global[i];
+        reducer.join(value, tmp);
+      }
+
+      //Perform shfl reductions within the warp only join if contribution is valid (allows gridDim.x non power of two and <32)
+      if (int(blockDim.x*blockDim.y) > 1) {
+        value_type tmp = Kokkos::shfl_down(value, 1,32);
+        if( id + 1 < int(gridDim.x) )
+          reducer.join(value, tmp);
+      }
+      if (int(blockDim.x*blockDim.y) > 2) {
+        value_type tmp = Kokkos::shfl_down(value, 2,32);
+        if( id + 2 < int(gridDim.x) )
+          reducer.join(value, tmp);
+      }
+      if (int(blockDim.x*blockDim.y) > 4) {
+        value_type tmp = Kokkos::shfl_down(value, 4,32);
+        if( id + 4 < int(gridDim.x) )
+          reducer.join(value, tmp);
+      }
+      if (int(blockDim.x*blockDim.y) > 8) {
+        value_type tmp = Kokkos::shfl_down(value, 8,32);
+        if( id + 8 < int(gridDim.x) )
+          reducer.join(value, tmp);
+      }
+      if (int(blockDim.x*blockDim.y) > 16) {
+        value_type tmp = Kokkos::shfl_down(value, 16,32);
+        if( id + 16 < int(gridDim.x) )
+          reducer.join(value, tmp);
+      }
+    }
+  }
+
+  //The last block has in its thread=0 the global reduction value through "value"
+  return last_block;
+#else
+  return true;
+#endif
+}
+
 //----------------------------------------------------------------------------
 // See section B.17 of Cuda C Programming Guide Version 3.2
 // for discussion of
@@ -529,11 +617,11 @@
     size_type * const shared = shared_data + word_count.value * BlockSizeMask ;
     size_type * const global = global_data + word_count.value * block_id ;
 
-#if (__CUDA_ARCH__ < 500)
-    for ( size_type i = threadIdx.y ; i < word_count.value ; i += blockDim.y ) { global[i] = shared[i] ; }
-#else
-    for ( size_type i = 0 ; i < word_count.value ; i += 1 ) { global[i] = shared[i] ; }
-#endif
+//#if (__CUDA_ARCH__ < 500)
+    for ( int i = int(threadIdx.y) ; i < int(word_count.value) ; i += int(blockDim.y) ) { global[i] = shared[i] ; }
+//#else
+//    for ( size_type i = 0 ; i < word_count.value ; i += 1 ) { global[i] = shared[i] ; }
+//#endif
 
   }
 
diff -Naur lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp
--- lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,15 +36,16 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
-#include <Kokkos_Core.hpp>
-
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_CUDA ) && defined( KOKKOS_ENABLE_TASKDAG )
 
+#include <Kokkos_Core.hpp>
+
 #include <impl/Kokkos_TaskQueue_impl.hpp>
 
 //----------------------------------------------------------------------------
@@ -120,7 +121,7 @@
       }
 
       if ( 0 == warp_lane ) {
-        queue->complete( task.ptr ); 
+        queue->complete( task.ptr );
       }
     }
   } while(1);
@@ -157,7 +158,7 @@
   // If not large enough then set the stack size, in bytes:
   //
   // CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , stack_size ) );
- 
+
   cuda_task_queue_execute<<< grid , block , shared , stream >>>( queue );
 
   CUDA_SAFE_CALL( cudaGetLastError() );
@@ -173,7 +174,7 @@
 }} /* namespace Kokkos::Impl */
 
 //----------------------------------------------------------------------------
-
+#else
+void KOKKOS_CORE_SRC_CUDA_KOKKOS_CUDA_TASK_PREVENT_LINK_ERROR() {}
 #endif /* #if defined( KOKKOS_ENABLE_CUDA ) && defined( KOKKOS_ENABLE_TASKDAG ) */
 
-
diff -Naur lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp
--- lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,6 +44,7 @@
 #ifndef KOKKOS_IMPL_CUDA_TASK_HPP
 #define KOKKOS_IMPL_CUDA_TASK_HPP
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_TASKDAG )
 
 //----------------------------------------------------------------------------
@@ -325,7 +326,7 @@
   return Kokkos::shfl(val, src_lane, width);
 }
 
-// all-reduce across corresponding vector lanes between team members within warp
+/*// all-reduce across corresponding vector lanes between team members within warp
 // assume vec_length*team_size == warp_size
 // blockDim.x == vec_length == stride
 // blockDim.y == team_size
@@ -351,7 +352,7 @@
                           loop_boundaries.thread.team_size(),
                           blockDim.x);
   initialized_result = shfl_warp_broadcast<ValueType>( initialized_result, threadIdx.x, Impl::CudaTraits::WarpSize );
-}
+}*/
 
 // all-reduce across corresponding vector lanes between team members within warp
 // if no join() provided, use sum
@@ -382,13 +383,36 @@
   initialized_result = shfl_warp_broadcast<ValueType>( initialized_result, threadIdx.x, Impl::CudaTraits::WarpSize );
 }
 
+template< typename iType, class Lambda, typename ReducerType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+  (const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >& loop_boundaries,
+   const Lambda & lambda,
+   const ReducerType& reducer) {
+
+  typedef typename ReducerType::value_type ValueType;
+  //TODO what is the point of creating this temporary?
+  ValueType result = ValueType();
+  reducer.init(result);
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,result);
+  }
+
+  strided_shfl_warp_reduction(
+                          [&] (ValueType& val1, const ValueType& val2) { reducer.join(val1,val2); },
+                          result,
+                          loop_boundaries.thread.team_size(),
+                          blockDim.x);
+  reducer.reference() = shfl_warp_broadcast<ValueType>( result, threadIdx.x, Impl::CudaTraits::WarpSize );
+}
 // all-reduce within team members within warp
 // assume vec_length*team_size == warp_size
 // blockDim.x == vec_length == stride
 // blockDim.y == team_size
 // threadIdx.x == position in vec
 // threadIdx.y == member number
-template< typename iType, class Lambda, typename ValueType, class JoinType >
+/*template< typename iType, class Lambda, typename ValueType, class JoinType >
 KOKKOS_INLINE_FUNCTION
 void parallel_reduce
   (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >& loop_boundaries,
@@ -404,7 +428,7 @@
 
   multi_shfl_warp_reduction<ValueType, JoinType>(join, initialized_result, blockDim.x);
   initialized_result = shfl_warp_broadcast<ValueType>( initialized_result, 0, blockDim.x );
-}
+}*/
 
 // all-reduce within team members within warp
 // if no join() provided, use sum
@@ -436,6 +460,28 @@
   initialized_result = shfl_warp_broadcast<ValueType>( initialized_result, 0, blockDim.x );
 }
 
+template< typename iType, class Lambda, typename ReducerType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >& loop_boundaries,
+   const Lambda & lambda,
+   const ReducerType& reducer) {
+
+  typedef typename ReducerType::value_type ValueType;
+
+  ValueType result = ValueType();
+  reducer.init(result);
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,result);
+  }
+
+  multi_shfl_warp_reduction(
+                          [&] (ValueType& val1, const ValueType& val2) { reducer.join(val1, val2); },
+                          result,
+                          blockDim.x);
+  reducer.reference() = shfl_warp_broadcast<ValueType>( result, 0, blockDim.x );
+}
 // scan across corresponding vector lanes between team members within warp
 // assume vec_length*team_size == warp_size
 // blockDim.x == vec_length == stride
diff -Naur lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
--- lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,982 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_TEAM_HPP
+#define KOKKOS_CUDA_TEAM_HPP
+
+#include <iostream>
+#include <algorithm>
+#include <stdio.h>
+
+#include <Kokkos_Macros.hpp>
+
+/* only compile this file if CUDA is enabled for Kokkos */
+#if defined( __CUDACC__ ) && defined( KOKKOS_ENABLE_CUDA )
+
+#include <utility>
+#include <Kokkos_Parallel.hpp>
+
+#include <Cuda/Kokkos_CudaExec.hpp>
+#include <Cuda/Kokkos_Cuda_ReduceScan.hpp>
+#include <Cuda/Kokkos_Cuda_Internal.hpp>
+#include <Kokkos_Vectorization.hpp>
+
+#if defined(KOKKOS_ENABLE_PROFILING)
+#include <impl/Kokkos_Profiling_Interface.hpp>
+#include <typeinfo>
+#endif
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< typename Type >
+struct CudaJoinFunctor {
+  typedef Type value_type ;
+
+  KOKKOS_INLINE_FUNCTION
+  static void join( volatile value_type & update ,
+                    volatile const value_type & input )
+    { update += input ; }
+};
+
+/**\brief  Team member_type passed to TeamPolicy or TeamTask closures.
+ *
+ *  Cuda thread blocks for team closures are dimensioned as:
+ *    blockDim.x == number of "vector lanes" per "thread"
+ *    blockDim.y == number of "threads" per team
+ *    blockDim.z == number of teams in a block
+ *  where
+ *    A set of teams exactly fill a warp OR a team is the whole block
+ *      ( 0 == WarpSize % ( blockDim.x * blockDim.y ) )
+ *      OR
+ *      ( 1 == blockDim.z )
+ *
+ *  Thus when 1 < blockDim.z the team is warp-synchronous
+ *  and __syncthreads should not be called in team collectives.
+ *
+ *  When multiple teams are mapped onto a single block then the
+ *  total available shared memory must be partitioned among teams.
+ */
+class CudaTeamMember {
+private:
+
+  typedef Kokkos::Cuda                           execution_space ;
+  typedef execution_space::scratch_memory_space  scratch_memory_space ;
+
+  void                * m_team_reduce ;
+  scratch_memory_space  m_team_shared ;
+  int                   m_team_reduce_size ;
+  int                   m_league_rank ;
+  int                   m_league_size ;
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  const execution_space::scratch_memory_space & team_shmem() const
+    { return m_team_shared.set_team_thread_mode(0,1,0) ; }
+
+  KOKKOS_INLINE_FUNCTION
+  const execution_space::scratch_memory_space &
+    team_scratch(const int& level) const
+      { return m_team_shared.set_team_thread_mode(level,1,0) ; }
+
+  KOKKOS_INLINE_FUNCTION
+  const execution_space::scratch_memory_space &
+    thread_scratch(const int& level) const
+      { return m_team_shared.set_team_thread_mode(level,team_size(),team_rank()) ; }
+
+  KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank ; }
+  KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
+  KOKKOS_INLINE_FUNCTION int team_rank() const
+    {
+      #ifdef __CUDA_ARCH__
+      return threadIdx.y ;
+      #else
+      return 0;
+      #endif
+    }
+
+  KOKKOS_INLINE_FUNCTION int team_size() const
+    {
+      #ifdef __CUDA_ARCH__
+      return blockDim.y ;
+      #else
+      return 1;
+      #endif
+    }
+
+  KOKKOS_INLINE_FUNCTION void team_barrier() const
+    {
+      #ifdef __CUDA_ARCH__
+      if ( 1 == blockDim.z ) __syncthreads();       // team == block
+      else                   __threadfence_block(); // team <= warp
+      #endif
+    }
+
+  //--------------------------------------------------------------------------
+
+  template<class ValueType>
+  KOKKOS_INLINE_FUNCTION
+  void team_broadcast( ValueType & val, const int& thread_id) const
+    {
+      #ifdef __CUDA_ARCH__
+      if ( 1 == blockDim.z ) { // team == block
+        __syncthreads();
+        // Wait for shared data write until all threads arrive here
+        if ( threadIdx.x == 0 && threadIdx.y == thread_id ) {
+          *((ValueType*) m_team_reduce) = val ;
+        }
+        __syncthreads(); // Wait for shared data read until root thread writes
+        val = *((ValueType*) m_team_reduce);
+      }
+      else { // team <= warp
+        ValueType tmp( val ); // input might not be a register variable
+        cuda_shfl( val, tmp, blockDim.x * thread_id, blockDim.x * blockDim.y );
+      }
+      #endif
+    }
+
+  //--------------------------------------------------------------------------
+  /**\brief  Reduction across a team
+   *
+   *  Mapping of teams onto blocks:
+   *    blockDim.x  is "vector lanes"
+   *    blockDim.y  is team "threads"
+   *    blockDim.z  is number of teams per block
+   *
+   *  Requires:
+   *    blockDim.x is power two
+   *    blockDim.x <= CudaTraits::WarpSize
+   *    ( 0 == CudaTraits::WarpSize % ( blockDim.x * blockDim.y )
+   *      OR
+   *    ( 1 == blockDim.z )
+   */
+  template< typename ReducerType >
+  KOKKOS_INLINE_FUNCTION
+  typename std::enable_if< is_reducer< ReducerType >::value >::type
+  team_reduce( ReducerType const & reducer ) const noexcept
+    {
+      #ifdef __CUDA_ARCH__
+
+      typedef typename ReducerType::value_type value_type ;
+
+      value_type tmp( reducer.reference() );
+
+      // reduce within the warp using shuffle
+
+      const int wx =
+        ( threadIdx.x + blockDim.x * threadIdx.y ) & CudaTraits::WarpIndexMask ;
+
+      for ( int i = CudaTraits::WarpSize ; blockDim.x <= ( i >>= 1 ) ; ) {
+
+        cuda_shfl_down( reducer.reference() , tmp , i , CudaTraits::WarpSize );
+
+        // Root of each vector lane reduces:
+        if ( 0 == threadIdx.x && wx < i ) {
+          reducer.join( tmp , reducer.reference() );
+        }
+      }
+
+      if ( 1 < blockDim.z ) { // team <= warp
+        // broadcast result from root vector lange of root thread
+
+        cuda_shfl( reducer.reference() , tmp
+                 , blockDim.x * threadIdx.y , CudaTraits::WarpSize );
+
+      }
+      else { // team == block
+        // Reduce across warps using shared memory
+        // Broadcast result within block
+
+        // Number of warps, blockDim.y may not be power of two:
+        const int nw  = ( blockDim.x * blockDim.y + CudaTraits::WarpIndexMask ) >> CudaTraits::WarpIndexShift ;
+
+        // Warp index:
+        const int wy = ( blockDim.x * threadIdx.y ) >> CudaTraits::WarpIndexShift ;
+
+        // Number of shared memory entries for the reduction:
+        int nsh = m_team_reduce_size / sizeof(value_type);
+
+        // Using at most one entry per warp:
+        if ( nw < nsh ) nsh = nw ;
+
+        __syncthreads(); // Wait before shared data write
+
+        if ( 0 == wx && wy < nsh ) {
+          ((value_type*) m_team_reduce)[wy] = tmp ;
+        }
+
+        // When more warps than shared entries:
+        for ( int i = nsh ; i < nw ; i += nsh ) {
+
+          __syncthreads();
+
+          if ( 0 == wx && i <= wy ) {
+            const int k = wy - i ;
+            if ( k < nsh ) {
+              reducer.join( *((value_type*) m_team_reduce + k) , tmp );
+            }
+          }
+        }
+
+        __syncthreads();
+
+        // One warp performs the inter-warp reduction:
+
+        if ( 0 == wy ) {
+
+          // Start at power of two covering nsh
+
+          for ( int i = 1 << ( 32 - __clz(nsh-1) ) ; ( i >>= 1 ) ; ) {
+            const int k = wx + i ;
+            if ( wx < i && k < nsh ) {
+              reducer.join( ((value_type*)m_team_reduce)[wx]
+                          , ((value_type*)m_team_reduce)[k] );
+              __threadfence_block();
+            }
+          }
+        }
+
+        __syncthreads(); // Wait for reduction
+
+        // Broadcast result to all threads
+        reducer.reference() = *((value_type*)m_team_reduce);
+      }
+
+      #endif /* #ifdef __CUDA_ARCH__ */
+    }
+
+  //--------------------------------------------------------------------------
+  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
+   *          with intra-team non-deterministic ordering accumulation.
+   *
+   *  The global inter-team accumulation value will, at the end of the
+   *  league's parallel execution, be the scan's total.
+   *  Parallel execution ordering of the league's teams is non-deterministic.
+   *  As such the base value for each team's scan operation is similarly
+   *  non-deterministic.
+   */
+  template< typename Type >
+  KOKKOS_INLINE_FUNCTION
+  Type team_scan( const Type & value , Type * const global_accum ) const
+    {
+      #ifdef __CUDA_ARCH__
+      Type * const base_data = (Type *) m_team_reduce ;
+
+      __syncthreads(); // Don't write in to shared data until all threads have entered this function
+
+      if ( 0 == threadIdx.y ) { base_data[0] = 0 ; }
+
+      base_data[ threadIdx.y + 1 ] = value ;
+
+      Impl::cuda_intra_block_reduce_scan<true,Impl::CudaJoinFunctor<Type>,void>( Impl::CudaJoinFunctor<Type>() , base_data + 1 );
+
+      if ( global_accum ) {
+        if ( blockDim.y == threadIdx.y + 1 ) {
+          base_data[ blockDim.y ] = atomic_fetch_add( global_accum , base_data[ blockDim.y ] );
+        }
+        __syncthreads(); // Wait for atomic
+        base_data[ threadIdx.y ] += base_data[ blockDim.y ] ;
+      }
+
+      return base_data[ threadIdx.y ];
+      #else
+      return Type();
+      #endif
+    }
+
+  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
+   *
+   *  The highest rank thread can compute the reduction total as
+   *    reduction_total = dev.team_scan( value ) + value ;
+   */
+  template< typename Type >
+  KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value ) const {
+    return this->template team_scan<Type>( value , 0 );
+  }
+
+  //----------------------------------------
+
+  template< typename ReducerType >
+  KOKKOS_INLINE_FUNCTION static
+  typename std::enable_if< is_reducer< ReducerType >::value >::type
+  vector_reduce( ReducerType const & reducer )
+    {
+
+      #ifdef __CUDA_ARCH__
+      if(blockDim.x == 1) return;
+
+      // Intra vector lane shuffle reduction:
+      typename ReducerType::value_type tmp ( reducer.reference() );
+
+      for ( int i = blockDim.x ; ( i >>= 1 ) ; ) {
+        cuda_shfl_down( reducer.reference() , tmp , i , blockDim.x );
+        if ( threadIdx.x < i ) { reducer.join( tmp , reducer.reference() ); }
+      }
+
+      // Broadcast from root lane to all other lanes.
+      // Cannot use "butterfly" algorithm to avoid the broadcast
+      // because floating point summation is not associative
+      // and thus different threads could have different results.
+
+      cuda_shfl( reducer.reference() , tmp , 0 , blockDim.x );
+      #endif
+    }
+
+  //--------------------------------------------------------------------------
+  /**\brief  Global reduction across all blocks
+   *
+   *  Return !0 if reducer contains the final value
+   */
+  template< typename ReducerType >
+  KOKKOS_INLINE_FUNCTION static
+  typename std::enable_if< is_reducer< ReducerType >::value , int >::type
+  global_reduce( ReducerType const & reducer
+               , int  * const global_scratch_flags
+               , void * const global_scratch_space
+               , void * const shmem
+               , int    const shmem_size
+               )
+    {
+    #ifdef __CUDA_ARCH__
+
+      typedef typename ReducerType::value_type value_type ;
+      typedef value_type volatile * pointer_type ;
+
+      // Number of shared memory entries for the reduction:
+      const int nsh = shmem_size / sizeof(value_type);
+
+      // Number of CUDA threads in the block, rank within the block
+      const int nid = blockDim.x * blockDim.y * blockDim.z ;
+      const int tid = threadIdx.x + blockDim.x * (
+                      threadIdx.y + blockDim.y * threadIdx.z );
+
+      // Reduces within block using all available shared memory
+      // Contributes if it is the root "vector lane"
+
+      // wn == number of warps in the block
+      // wx == which lane within the warp
+      // wy == which warp within the block
+
+      const int wn = ( nid + CudaTraits::WarpIndexMask ) >> CudaTraits::WarpIndexShift ;
+      const int wx = tid &  CudaTraits::WarpIndexMask ;
+      const int wy = tid >> CudaTraits::WarpIndexShift ;
+
+      //------------------------
+      { // Intra warp shuffle reduction from contributing CUDA threads
+
+        value_type tmp( reducer.reference() );
+
+        for ( int i = CudaTraits::WarpSize ; blockDim.x <= ( i >>= 1 ) ; ) {
+
+          cuda_shfl_down( reducer.reference(), tmp, i, CudaTraits::WarpSize );
+
+          // Root of each vector lane reduces "thread" contribution
+          if ( 0 == threadIdx.x && wx < i ) {
+            reducer.join( & tmp , reducer.data() );
+          }
+        }
+
+        // Reduce across warps using shared memory.
+        // Number of warps may not be power of two.
+
+        __syncthreads(); // Wait before shared data write
+
+        // Number of shared memory entries for the reduction
+        // is at most one per warp
+        const int nentry = wn < nsh ? wn : nsh ;
+
+        if ( 0 == wx && wy < nentry ) {
+          // Root thread of warp 'wy' has warp's value to contribute
+          ((value_type*) shmem)[wy] = tmp ;
+        }
+
+        __syncthreads(); // Wait for write to be visible to block
+
+        // When more warps than shared entries
+        // then warps must take turns joining their contribution
+        // to the designated shared memory entry.
+        for ( int i = nentry ; i < wn ; i += nentry ) {
+
+          const int k = wy - i ;
+
+          if ( 0 == wx && i <= wy && k < nentry ) {
+            // Root thread of warp 'wy' has warp's value to contribute
+            reducer.join( ((value_type*) shmem) + k , & tmp );
+          }
+
+          __syncthreads(); // Wait for write to be visible to block
+        }
+
+        // One warp performs the inter-warp reduction:
+
+        if ( 0 == wy ) {
+
+          // Start fan-in at power of two covering nentry
+
+          for ( int i = ( 1 << ( 32 - __clz(nentry-1) ) ) ; ( i >>= 1 ) ; ) {
+            const int k = wx + i ;
+            if ( wx < i && k < nentry ) {
+              reducer.join( ((pointer_type)shmem) + wx
+                          , ((pointer_type)shmem) + k );
+              __threadfence_block(); // Wait for write to be visible to warp
+            }
+          }
+        }
+      }
+      //------------------------
+      { // Write block's value to global_scratch_memory
+
+        int last_block = 0 ;
+
+        if ( 0 == wx ) {
+          reducer.copy( ((pointer_type)global_scratch_space)
+                        + blockIdx.x * reducer.length()
+                      , reducer.data() );
+
+          __threadfence(); // Wait until global write is visible.
+
+          last_block = gridDim.x ==
+                       1 + Kokkos::atomic_fetch_add(global_scratch_flags,1);
+
+          // If last block then reset count
+          if ( last_block ) *global_scratch_flags = 0 ;
+        }
+
+        last_block = __syncthreads_or( last_block );
+
+        if ( ! last_block ) return 0 ;
+
+      }
+      //------------------------
+      // Last block reads global_scratch_memory into shared memory.
+
+      const int nentry = nid < gridDim.x ?
+                       ( nid       < nsh ? nid       : nsh ) :
+                       ( gridDim.x < nsh ? gridDim.x : nsh ) ;
+
+      // nentry = min( nid , nsh , gridDim.x )
+
+      // whole block reads global memory into shared memory:
+
+      if ( tid < nentry ) {
+
+        const int offset = tid * reducer.length();
+
+        reducer.copy( ((pointer_type)shmem) + offset
+                    , ((pointer_type)global_scratch_space) + offset );
+
+        for ( int i = nentry + tid ; i < gridDim.x ; i += nentry ) {
+          reducer.join( ((pointer_type)shmem) + offset
+                      , ((pointer_type)global_scratch_space)
+                        + i * reducer.length() );
+        }
+      }
+
+      __syncthreads(); // Wait for writes to be visible to block
+
+      if ( 0 == wy ) {
+
+        // Iterate to reduce shared memory to single warp fan-in size
+
+        const int nreduce = CudaTraits::WarpSize < nentry
+                          ? CudaTraits::WarpSize : nentry ;
+
+        // nreduce = min( CudaTraits::WarpSize , nsh , gridDim.x )
+
+        if ( wx < nreduce && nreduce < nentry ) {
+          for ( int i = nreduce + wx ; i < nentry ; i += nreduce ) {
+            reducer.join( ((pointer_type)shmem) + wx
+                        , ((pointer_type)shmem) + i );
+          }
+          __threadfence_block(); // Wait for writes to be visible to warp
+        }
+
+        // Start fan-in at power of two covering nentry
+
+        for ( int i = ( 1 << ( 32 - __clz(nreduce-1) ) ) ; ( i >>= 1 ) ; ) {
+          const int k = wx + i ;
+          if ( wx < i && k < nreduce ) {
+            reducer.join( ((pointer_type)shmem) + wx
+                        , ((pointer_type)shmem) + k );
+            __threadfence_block(); // Wait for writes to be visible to warp
+          }
+        }
+
+        if ( 0 == wx ) {
+          reducer.copy( reducer.data() , (pointer_type)shmem );
+          return 1 ;
+        }
+      }
+      return 0 ;
+
+    #else
+      return 0 ;
+    #endif
+    }
+
+  //----------------------------------------
+  // Private for the driver
+
+  KOKKOS_INLINE_FUNCTION
+  CudaTeamMember( void * shared
+                , const int shared_begin
+                , const int shared_size
+                , void*     scratch_level_1_ptr
+                , const int scratch_level_1_size
+                , const int arg_league_rank
+                , const int arg_league_size )
+    : m_team_reduce( shared )
+    , m_team_shared( ((char *)shared) + shared_begin , shared_size,  scratch_level_1_ptr, scratch_level_1_size)
+    , m_team_reduce_size( shared_begin )
+    , m_league_rank( arg_league_rank )
+    , m_league_size( arg_league_size )
+    {}
+
+};
+
+} // namspace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template<typename iType>
+struct TeamThreadRangeBoundariesStruct<iType,CudaTeamMember> {
+  typedef iType index_type;
+  const CudaTeamMember& member;
+  const iType start;
+  const iType end;
+
+  KOKKOS_INLINE_FUNCTION
+  TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& count)
+    : member(thread_)
+    , start( 0 )
+    , end( count ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_,  const iType& begin_, const iType& end_)
+    : member(thread_)
+    , start( begin_ )
+    , end( end_ ) {}
+};
+
+
+
+template<typename iType>
+struct ThreadVectorRangeBoundariesStruct<iType,CudaTeamMember> {
+  typedef iType index_type;
+  const iType start;
+  const iType end;
+
+  KOKKOS_INLINE_FUNCTION
+  ThreadVectorRangeBoundariesStruct (const CudaTeamMember, const iType& count)
+    : start( 0 ), end( count ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  ThreadVectorRangeBoundariesStruct (const iType& count)
+    : start( 0 ), end( count ) {}
+};
+
+} // namespace Impl
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >
+TeamThreadRange( const Impl::CudaTeamMember & thread, const iType & count ) {
+  return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, count );
+}
+
+template< typename iType1, typename iType2 >
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type,
+                                       Impl::CudaTeamMember >
+TeamThreadRange( const Impl::CudaTeamMember & thread, const iType1 & begin, const iType2 & end ) {
+  typedef typename std::common_type< iType1, iType2 >::type iType;
+  return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, iType(begin), iType(end) );
+}
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >
+ThreadVectorRange(const Impl::CudaTeamMember& thread, const iType& count) {
+  return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >(thread,count);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadSingleStruct<Impl::CudaTeamMember> PerTeam(const Impl::CudaTeamMember& thread) {
+  return Impl::ThreadSingleStruct<Impl::CudaTeamMember>(thread);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::VectorSingleStruct<Impl::CudaTeamMember> PerThread(const Impl::CudaTeamMember& thread) {
+  return Impl::VectorSingleStruct<Impl::CudaTeamMember>(thread);
+}
+
+//----------------------------------------------------------------------------
+
+/** \brief  Inter-thread parallel_for.
+ *
+ *  Executes closure(iType i) for each i=[0..N).
+ *
+ * The range [0..N) is mapped to all threads of the the calling thread team.
+ */
+template<typename iType, class Closure >
+KOKKOS_INLINE_FUNCTION
+void parallel_for
+  ( const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::CudaTeamMember>&
+      loop_boundaries
+  , const Closure & closure
+  )
+{
+  #ifdef __CUDA_ARCH__
+  for( iType i = loop_boundaries.start + threadIdx.y
+     ; i < loop_boundaries.end
+     ; i += blockDim.y )
+    closure(i);
+  #endif
+}
+
+//----------------------------------------------------------------------------
+
+/** \brief  Inter-thread parallel_reduce with a reducer.
+ *
+ *  Executes closure(iType i, ValueType & val) for each i=[0..N)
+ *
+ *  The range [0..N) is mapped to all threads of the
+ *  calling thread team and a summation of val is
+ *  performed and put into result.
+ */
+template< typename iType, class Closure, class ReducerType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type
+parallel_reduce
+  ( const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::CudaTeamMember> &
+      loop_boundaries
+  , const Closure & closure
+  , const ReducerType & reducer
+  )
+{
+#ifdef __CUDA_ARCH__
+
+  reducer.init( reducer.reference() );
+
+  for( iType i = loop_boundaries.start + threadIdx.y
+     ; i < loop_boundaries.end
+     ; i += blockDim.y ) {
+    closure(i,reducer.reference());
+  }
+
+  loop_boundaries.member.team_reduce( reducer );
+
+#endif
+}
+
+
+/** \brief  Inter-thread parallel_reduce assuming summation.
+ *
+ *  Executes closure(iType i, ValueType & val) for each i=[0..N)
+ *
+ *  The range [0..N) is mapped to all threads of the
+ *  calling thread team and a summation of val is
+ *  performed and put into result.
+ */
+template< typename iType, class Closure, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< ! Kokkos::is_reducer< ValueType >::value >::type
+parallel_reduce
+  ( const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::CudaTeamMember> &
+      loop_boundaries
+  , const Closure & closure
+  , ValueType & result
+  )
+{
+#ifdef __CUDA_ARCH__
+
+  Kokkos::Experimental::Sum<ValueType> reducer(result);
+
+  reducer.init( reducer.reference() );
+
+  for( iType i = loop_boundaries.start + threadIdx.y
+     ; i < loop_boundaries.end
+     ; i += blockDim.y ) {
+    closure(i,result);
+  }
+
+  loop_boundaries.member.team_reduce( reducer );
+
+#endif
+}
+
+//----------------------------------------------------------------------------
+
+/** \brief  Intra-thread vector parallel_for.
+ *
+ *  Executes closure(iType i) for each i=[0..N)
+ *
+ * The range [0..N) is mapped to all vector lanes of the the calling thread.
+ */
+template<typename iType, class Closure >
+KOKKOS_INLINE_FUNCTION
+void parallel_for
+  ( const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember>&
+    loop_boundaries
+  , const Closure & closure
+  )
+{
+#ifdef __CUDA_ARCH__
+  for ( iType i = loop_boundaries.start + threadIdx.x
+      ; i < loop_boundaries.end
+      ; i += blockDim.x ) {
+    closure(i);
+  }
+#endif
+}
+
+//----------------------------------------------------------------------------
+
+/** \brief  Intra-thread vector parallel_reduce.
+ *
+ *  Calls closure(iType i, ValueType & val) for each i=[0..N).
+ *
+ *  The range [0..N) is mapped to all vector lanes of
+ *  the calling thread and a reduction of val is performed using +=
+ *  and output into result.
+ *
+ *  The identity value for the += operator is assumed to be the default
+ *  constructed value.
+ */
+template< typename iType, class Closure, class ReducerType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< is_reducer< ReducerType >::value >::type
+parallel_reduce
+  ( Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember>
+      const & loop_boundaries
+  , Closure const & closure
+  , ReducerType const & reducer )
+{
+#ifdef __CUDA_ARCH__
+
+  reducer.init( reducer.reference() );
+
+  for ( iType i = loop_boundaries.start + threadIdx.x
+      ; i < loop_boundaries.end
+      ; i += blockDim.x ) {
+    closure(i,reducer.reference());
+  }
+
+  Impl::CudaTeamMember::vector_reduce( reducer );
+
+#endif
+}
+
+/** \brief  Intra-thread vector parallel_reduce.
+ *
+ *  Calls closure(iType i, ValueType & val) for each i=[0..N).
+ *
+ *  The range [0..N) is mapped to all vector lanes of
+ *  the calling thread and a reduction of val is performed using +=
+ *  and output into result.
+ *
+ *  The identity value for the += operator is assumed to be the default
+ *  constructed value.
+ */
+template< typename iType, class Closure, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< ! is_reducer< ValueType >::value >::type
+parallel_reduce
+  ( Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember>
+      const & loop_boundaries
+  , Closure const & closure
+  , ValueType & result )
+{
+#ifdef __CUDA_ARCH__
+  result = ValueType();
+
+  for ( iType i = loop_boundaries.start + threadIdx.x
+      ; i < loop_boundaries.end
+      ; i += blockDim.x ) {
+    closure(i,result);
+  }
+
+  Impl::CudaTeamMember::vector_reduce(
+    Kokkos::Experimental::Sum<ValueType>(result ) );
+
+#endif
+}
+
+//----------------------------------------------------------------------------
+
+/** \brief  Intra-thread vector parallel exclusive prefix sum.
+ *
+ *  Executes closure(iType i, ValueType & val, bool final) for each i=[0..N)
+ *
+ *  The range [0..N) is mapped to all vector lanes in the
+ *  thread and a scan operation is performed.
+ *  The last call to closure has final == true.
+ */
+template< typename iType, class Closure >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan
+  ( const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >&
+      loop_boundaries
+  , const Closure & closure
+  )
+{
+
+#ifdef __CUDA_ARCH__
+
+  // Extract value_type from closure
+
+  using value_type =
+    typename Kokkos::Impl::FunctorAnalysis
+      < Kokkos::Impl::FunctorPatternInterface::SCAN
+      , void
+      , Closure >::value_type ;
+
+  // Loop through boundaries by vector-length chunks
+  // must scan at each iteration
+
+  value_type accum = 0 ;
+
+  // All thread "lanes" must loop the same number of times.
+  // Determine an loop end for all thread "lanes."
+  // Requires:
+  //   blockDim.x is power of two and thus
+  //     ( end % blockDim.x ) == ( end & ( blockDim.x - 1 ) )
+  //   1 <= blockDim.x <= CudaTraits::WarpSize
+
+  const int mask = blockDim.x - 1 ;
+  const int rem  = loop_boundaries.end & mask ; // == end % blockDim.x
+  const int end  = loop_boundaries.end + ( rem ? blockDim.x - rem : 0 );
+
+  for ( int i = threadIdx.x ; i < end ; i += blockDim.x ) {
+
+    value_type val = 0 ;
+
+    // First acquire per-lane contributions:
+    if ( i < loop_boundaries.end ) closure( i , val , false );
+
+    value_type sval = val ;
+
+    // Bottom up inclusive scan in triangular pattern
+    // where each CUDA thread is the root of a reduction tree
+    // from the zeroth "lane" to itself.
+    //  [t] += [t-1] if t >= 1
+    //  [t] += [t-2] if t >= 2
+    //  [t] += [t-4] if t >= 4
+    //  ...
+
+    for ( int j = 1 ; j < blockDim.x ; j <<= 1 ) {
+      value_type tmp = 0 ;
+      Impl::cuda_shfl_up( tmp , sval , j , blockDim.x );
+      if ( j <= threadIdx.x ) { sval += tmp ; }
+    }
+
+    // Include accumulation and remove value for exclusive scan:
+    val = accum + sval - val ;
+
+    // Provide exclusive scan value:
+    if ( i < loop_boundaries.end ) closure( i , val , true );
+
+    // Accumulate the last value in the inclusive scan:
+    Impl::cuda_shfl( sval , sval , mask , blockDim.x );
+
+    accum += sval ;
+  }
+
+#endif
+}
+
+}
+
+namespace Kokkos {
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda) {
+#ifdef __CUDA_ARCH__
+  if(threadIdx.x == 0) lambda();
+#endif
+}
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda) {
+#ifdef __CUDA_ARCH__
+  if(threadIdx.x == 0 && threadIdx.y == 0) lambda();
+#endif
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda, ValueType& val) {
+#ifdef __CUDA_ARCH__
+  if(threadIdx.x == 0) lambda(val);
+  val = shfl(val,0,blockDim.x);
+#endif
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::CudaTeamMember>& single_struct, const FunctorType& lambda, ValueType& val) {
+#ifdef __CUDA_ARCH__
+  if(threadIdx.x == 0 && threadIdx.y == 0) {
+    lambda(val);
+  }
+  single_struct.team_member.team_broadcast(val,0);
+#endif
+}
+
+} // namespace Kokkos
+
+#endif /* defined( __CUDACC__ ) */
+
+#endif /* #ifndef KOKKOS_CUDA_TEAM_HPP */
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
--- lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,8 +44,6 @@
 #define KOKKOS_CUDA_VECTORIZATION_HPP
 
 #include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
 #ifdef KOKKOS_ENABLE_CUDA
 
 #include <Kokkos_Cuda.hpp>
@@ -296,3 +294,4 @@
 
 #endif // KOKKOS_ENABLE_CUDA
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
--- lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,7 +44,7 @@
 #ifndef KOKKOS_EXPERIMENTAL_CUDA_VIEW_HPP
 #define KOKKOS_EXPERIMENTAL_CUDA_VIEW_HPP
 
-/* only compile this file if CUDA is enabled for Kokkos */
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_CUDA )
 
 //----------------------------------------------------------------------------
diff -Naur lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp
--- lammps-19May17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -46,7 +46,7 @@
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
-#include "Kokkos_Macros.hpp"
+#include <Kokkos_Macros.hpp>
 #if defined( __CUDACC__ ) && defined( KOKKOS_ENABLE_CUDA )
 
 #include <cuda.h>
@@ -82,6 +82,8 @@
 
 } // namespace Impl
 } // namespace Kokkos
+#else
+void KOKKOS_CORE_SRC_CUDA_ABORT_PREVENT_LINK_ERROR() {}
 #endif /* #if defined(__CUDACC__) && defined( KOKKOS_ENABLE_CUDA ) */
 #endif /* #ifndef KOKKOS_CUDA_ABORT_HPP */
 
diff -Naur lammps-19May17/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp lammps-20Jun17/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
--- lammps-19May17/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -236,13 +236,13 @@
     MDRangePolicy( lower_tmp, upper_tmp, tile_tmp );
 
 #else
-    if(m_lower.size()!=rank || m_upper.size() != rank)
+    if(static_cast<int>(m_lower.size()) != rank || static_cast<int>(m_upper.size()) != rank)
       Kokkos::abort("MDRangePolicy: Constructor initializer lists have wrong size");
 
     for ( auto i = 0; i < rank; ++i ) {
       m_lower[i] = static_cast<array_index_type>(lower.begin()[i]);
       m_upper[i] = static_cast<array_index_type>(upper.begin()[i]);
-      if(tile.size()==rank)
+      if(static_cast<int>(tile.size())==rank)
         m_tile[i] = static_cast<array_index_type>(tile.begin()[i]);
       else
         m_tile[i] = 0;
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_Complex.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_Complex.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_Complex.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_Complex.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,6 +44,7 @@
 #define KOKKOS_COMPLEX_HPP
 
 #include <Kokkos_Atomic.hpp>
+#include <Kokkos_NumericTraits.hpp>
 #include <complex>
 #include <iostream>
 
@@ -324,9 +325,30 @@
     im_ /= src;
     return *this;
   }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator == (const complex<RealType>& src) {
+    return (re_ == src.re_) && (im_ == src.im_);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator == (const RealType src) {
+    return (re_ == src) && (im_ == RealType(0));
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator != (const complex<RealType>& src) {
+    return (re_ != src.re_) || (im_ != src.im_);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator != (const RealType src) {
+    return (re_ != src) || (im_ != RealType(0));
+  }
+
 };
 
-//! Binary + operator for complex.
+//! Binary + operator for complex complex.
 template<class RealType>
 KOKKOS_INLINE_FUNCTION
 complex<RealType>
@@ -334,6 +356,22 @@
   return complex<RealType> (x.real () + y.real (), x.imag () + y.imag ());
 }
 
+//! Binary + operator for complex scalar.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+complex<RealType>
+operator + (const complex<RealType>& x, const RealType& y) {
+  return complex<RealType> (x.real () + y , x.imag ());
+}
+
+//! Binary + operator for scalar complex.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+complex<RealType>
+operator + (const RealType& x, const complex<RealType>& y) {
+  return complex<RealType> (x + y.real (), y.imag ());
+}
+
 //! Unary + operator for complex.
 template<class RealType>
 KOKKOS_INLINE_FUNCTION
@@ -350,6 +388,22 @@
   return complex<RealType> (x.real () - y.real (), x.imag () - y.imag ());
 }
 
+//! Binary - operator for complex scalar.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+complex<RealType>
+operator - (const complex<RealType>& x, const RealType& y) {
+  return complex<RealType> (x.real () - y , x.imag ());
+}
+
+//! Binary - operator for scalar complex.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+complex<RealType>
+operator - (const RealType& x, const complex<RealType>& y) {
+  return complex<RealType> (x - y.real (), - y.imag ());
+}
+
 //! Unary - operator for complex.
 template<class RealType>
 KOKKOS_INLINE_FUNCTION
@@ -395,6 +449,16 @@
   return complex<RealType> (x * y.real (), x * y.imag ());
 }
 
+/// \brief Binary * operator for RealType times complex.
+///
+/// This function exists because the compiler doesn't know that
+/// RealType and complex<RealType> commute with respect to operator*.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+complex<RealType>
+operator * (const complex<RealType>& y, const RealType& x) {
+  return complex<RealType> (x * y.real (), x * y.imag ());
+}
 
 //! Imaginary part of a complex number.
 template<class RealType>
@@ -415,7 +479,25 @@
 KOKKOS_INLINE_FUNCTION
 RealType abs (const complex<RealType>& x) {
   // FIXME (mfh 31 Oct 2014) Scale to avoid unwarranted overflow.
-  return ::sqrt (real (x) * real (x) + imag (x) * imag (x));
+  return std::sqrt (real (x) * real (x) + imag (x) * imag (x));
+}
+
+//! Power of a complex number
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+Kokkos::complex<RealType> pow (const complex<RealType>& x, const RealType& e) {
+  RealType r = abs(x);
+  RealType phi = std::atan(x.imag()/x.real());
+  return std::pow(r,e) * Kokkos::complex<RealType>(std::cos(phi*e),std::sin(phi*e)); 
+}
+
+//! Square root of a complex number.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+Kokkos::complex<RealType> sqrt (const complex<RealType>& x) {
+  RealType r = abs(x);
+  RealType phi = std::atan(x.imag()/x.real());
+  return std::sqrt(r) * Kokkos::complex<RealType>(std::cos(phi*0.5),std::sin(phi*0.5));
 }
 
 //! Conjugate of a complex number.
@@ -425,6 +507,19 @@
   return complex<RealType> (real (x), -imag (x));
 }
 
+//! Exponential of a complex number.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+complex<RealType> exp (const complex<RealType>& x) {
+  return std::exp(x.real()) * complex<RealType> (std::cos (x.imag()),  std::sin(x.imag()));
+}
+
+//! Exponential of a complex number.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+complex<RealType> pow (const complex<RealType>& x) {
+  return std::exp(x.real()) * complex<RealType> (std::cos (x.imag()),  std::sin(x.imag()));
+}
 
 //! Binary operator / for complex and real numbers
 template<class RealType1, class RealType2>
@@ -461,6 +556,14 @@
   }
 }
 
+//! Binary operator / for complex and real numbers
+template<class RealType1, class RealType2>
+KOKKOS_INLINE_FUNCTION
+complex<RealType1>
+operator / (const RealType1& x, const complex<RealType2>& y) {
+  return complex<RealType1> (x)/y;
+}
+
 //! Equality operator for two complex numbers.
 template<class RealType>
 KOKKOS_INLINE_FUNCTION
@@ -468,9 +571,13 @@
   return real (x) == real (y) && imag (x) == imag (y);
 }
 
-//! Equality operator for std::complex and Kokkos::complex.
+/// \brief Equality operator for std::complex and Kokkos::complex.
+///
+/// This cannot be a device function, since std::real is not.
+/// Otherwise, CUDA builds will give compiler warnings ("warning:
+/// calling a constexpr __host__ function("real") from a __host__
+/// __device__ function("operator==") is not allowed").
 template<class RealType>
-KOKKOS_INLINE_FUNCTION
 bool operator == (const std::complex<RealType>& x, const complex<RealType>& y) {
   return std::real (x) == real (y) && std::imag (x) == imag (y);
 }
@@ -533,6 +640,15 @@
 }
 
 
+template<class T>
+struct reduction_identity<Kokkos::complex<T> > {
+  typedef reduction_identity<T> t_red_ident;
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static Kokkos::complex<T> sum()
+      {return Kokkos::complex<T>(t_red_ident::sum(),t_red_ident::sum());}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static Kokkos::complex<T> prod()
+      {return Kokkos::complex<T>(t_red_ident::prod(),t_red_ident::sum());}
+};
+
 } // namespace Kokkos
 
 #endif // KOKKOS_COMPLEX_HPP
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_Concepts.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_Concepts.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_Concepts.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_Concepts.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -200,7 +200,14 @@
     , Kokkos::DefaultHostExecutionSpace , execution_space
     >::type  host_execution_space ;
 #else
-  typedef execution_space  host_execution_space ;
+  #if defined( KOKKOS_ENABLE_OPENMPTARGET )
+    typedef typename std::conditional
+      < std::is_same< execution_space , Kokkos::Experimental::OpenMPTarget >::value
+      , Kokkos::DefaultHostExecutionSpace , execution_space
+      >::type  host_execution_space ;
+  #else
+    typedef execution_space  host_execution_space ;
+  #endif
 #endif
 
   typedef typename std::conditional
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_Core.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_Core.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_Core.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_Core.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -57,11 +57,16 @@
 #include <Kokkos_OpenMP.hpp>
 #endif
 
+//#if defined( KOKKOS_ENABLE_OPENMPTARGET )
+#include <Kokkos_OpenMPTarget.hpp>
+#include <Kokkos_OpenMPTargetSpace.hpp>
+//#endif
+
 #if defined( KOKKOS_ENABLE_QTHREADS )
 #include <Kokkos_Qthreads.hpp>
 #endif
 
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
 #include <Kokkos_Threads.hpp>
 #endif
 
@@ -69,8 +74,8 @@
 #include <Kokkos_Cuda.hpp>
 #endif
 
-#include <Kokkos_MemoryPool.hpp>
 #include <Kokkos_Pair.hpp>
+#include <Kokkos_MemoryPool.hpp>
 #include <Kokkos_Array.hpp>
 #include <Kokkos_View.hpp>
 #include <Kokkos_Vectorization.hpp>
@@ -167,3 +172,4 @@
 //----------------------------------------------------------------------------
 
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_Core_fwd.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_Core_fwd.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_Core_fwd.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -96,7 +96,7 @@
 class Qthreads;  ///< Execution space with Qthreads back-end.
 #endif
 
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
 class Threads;   ///< Execution space with pthreads back-end.
 #endif
 
@@ -104,6 +104,14 @@
 class OpenMP;    ///< OpenMP execution space.
 #endif
 
+#if defined( KOKKOS_ENABLE_OPENMPTARGET )
+namespace Experimental {
+class OpenMPTarget;    ///< OpenMPTarget execution space.
+class OpenMPTargetSpace;
+}
+#endif
+
+
 #if defined( KOKKOS_ENABLE_CUDA )
 class CudaSpace;            ///< Memory space on Cuda GPU
 class CudaUVMSpace;         ///< Memory space on Cuda GPU with UVM
@@ -121,12 +129,14 @@
 
 /// Define Kokkos::DefaultExecutionSpace as per configuration option
 /// or chosen from the enabled execution spaces in the following order:
-/// Kokkos::Cuda, Kokkos::OpenMP, Kokkos::Threads, Kokkos::Serial
+/// Kokkos::Cuda, Kokkos::Experimental::OpenMPTarget, Kokkos::OpenMP, Kokkos::Threads, Kokkos::Serial
 
 namespace Kokkos {
 
 #if   defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA )
   typedef Cuda DefaultExecutionSpace;
+#elif defined ( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET )
+  typedef Experimental::OpenMPTarget DefaultExecutionSpace ;
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP )
   typedef OpenMP DefaultExecutionSpace;
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS )
@@ -136,7 +146,7 @@
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL )
   typedef Serial DefaultExecutionSpace;
 #else
-#  error "At least one of the following execution spaces must be defined in order to use Kokkos: Kokkos::Cuda, Kokkos::OpenMP, Kokkos::Threads, Kokkos::Qthreads, or Kokkos::Serial."
+#  error "At least one of the following execution spaces must be defined in order to use Kokkos: Kokkos::Cuda, Kokkos::Experimental::OpenMPTarget, Kokkos::OpenMP, Kokkos::Threads, Kokkos::Qthreads, or Kokkos::Serial."
 #endif
 
 #if defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP )
@@ -149,7 +159,7 @@
   typedef Serial DefaultHostExecutionSpace;
 #elif defined( KOKKOS_ENABLE_OPENMP )
   typedef OpenMP DefaultHostExecutionSpace;
-#elif defined( KOKKOS_ENABLE_PTHREAD )
+#elif defined( KOKKOS_ENABLE_THREADS )
   typedef Threads DefaultHostExecutionSpace;
 //#elif defined( KOKKOS_ENABLE_QTHREADS )
 //  typedef Qthreads DefaultHostExecutionSpace;
@@ -254,6 +264,21 @@
 
 } // namespace Impl
 
+namespace Experimental {
+template<class ScalarType , class Space = HostSpace> struct Sum;
+template<class ScalarType , class Space = HostSpace> struct Prod;
+template<class ScalarType , class Space = HostSpace> struct Min;
+template<class ScalarType , class Space = HostSpace> struct Max;
+template<class ScalarType , class Space = HostSpace> struct MinMax;
+template<class ScalarType , class Index, class Space = HostSpace> struct MinLoc;
+template<class ScalarType , class Index, class Space = HostSpace> struct MaxLoc;
+template<class ScalarType , class Index, class Space = HostSpace> struct MinMaxLoc;
+template<class ScalarType , class Space = HostSpace> struct BAnd;
+template<class ScalarType , class Space = HostSpace> struct BOr;
+template<class ScalarType , class Space = HostSpace> struct LAnd;
+template<class ScalarType , class Space = HostSpace> struct LOr;
+}
 } // namespace Kokkos
 
 #endif /* #ifndef KOKKOS_CORE_FWD_HPP */
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_Cuda.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_Cuda.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_Cuda.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_Cuda.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,12 +44,11 @@
 #ifndef KOKKOS_CUDA_HPP
 #define KOKKOS_CUDA_HPP
 
-#include <Kokkos_Core_fwd.hpp>
-
-// If CUDA execution space is enabled then use this header file.
-
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_CUDA )
 
+#include <Kokkos_Core_fwd.hpp>
+
 #include <iosfwd>
 #include <vector>
 
@@ -214,6 +213,8 @@
   //@}
   //--------------------------------------------------------------------------
 
+  static const char* name();
+
 private:
 
   cudaStream_t m_stream ;
@@ -291,6 +292,7 @@
 
 #include <Cuda/Kokkos_CudaExec.hpp>
 #include <Cuda/Kokkos_Cuda_View.hpp>
+#include <Cuda/Kokkos_Cuda_Team.hpp>
 #include <Cuda/Kokkos_Cuda_Parallel.hpp>
 #include <Cuda/Kokkos_Cuda_Task.hpp>
 
@@ -300,5 +302,3 @@
 #endif /* #if defined( KOKKOS_ENABLE_CUDA ) */
 #endif /* #ifndef KOKKOS_CUDA_HPP */
 
-
-
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_CudaSpace.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_CudaSpace.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_CudaSpace.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_CudaSpace.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,10 +44,11 @@
 #ifndef KOKKOS_CUDASPACE_HPP
 #define KOKKOS_CUDASPACE_HPP
 
-#include <Kokkos_Core_fwd.hpp>
-
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_CUDA )
 
+#include <Kokkos_Core_fwd.hpp>
+
 #include <iosfwd>
 #include <typeinfo>
 #include <string>
@@ -717,7 +718,7 @@
   static ::cudaTextureObject_t
   attach_texture_object( const unsigned sizeof_alias
                        , void * const   alloc_ptr
-                       , const size_t   alloc_size ); 
+                       , const size_t   alloc_size );
 
   static RecordBase s_root_record ;
 
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -565,5 +565,3 @@
 
 #endif /* #define KOKKOS_EXECPOLICY_HPP */
 
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_HBWSpace.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_HBWSpace.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_HBWSpace.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_HBWSpace.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,12 +44,11 @@
 #ifndef KOKKOS_HBWSPACE_HPP
 #define KOKKOS_HBWSPACE_HPP
 
-#include <Kokkos_HostSpace.hpp>
-
-/*--------------------------------------------------------------------------*/
-
+#include <Kokkos_Macros.hpp>
 #ifdef KOKKOS_ENABLE_HBWSPACE
 
+#include <Kokkos_HostSpace.hpp>
+
 namespace Kokkos {
 
 namespace Experimental {
@@ -114,7 +113,7 @@
 //  typedef Kokkos::Qthreads  execution_space;
 #elif defined( KOKKOS_ENABLE_OPENMP )
   typedef Kokkos::OpenMP    execution_space;
-#elif defined( KOKKOS_ENABLE_PTHREAD )
+#elif defined( KOKKOS_ENABLE_THREADS )
   typedef Kokkos::Threads   execution_space;
 //#elif defined( KOKKOS_ENABLE_QTHREADS )
 //  typedef Kokkos::Qthreads  execution_space;
@@ -348,5 +347,5 @@
 } // namespace Kokkos
 
 #endif
-
 #endif // #define KOKKOS_HBWSPACE_HPP
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_HostSpace.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_HostSpace.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_HostSpace.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_HostSpace.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -117,7 +117,7 @@
 //  typedef Kokkos::Qthreads  execution_space;
 #elif defined( KOKKOS_ENABLE_OPENMP )
   typedef Kokkos::OpenMP    execution_space;
-#elif defined( KOKKOS_ENABLE_PTHREAD )
+#elif defined( KOKKOS_ENABLE_THREADS )
   typedef Kokkos::Threads   execution_space;
 //#elif defined( KOKKOS_ENABLE_QTHREADS )
 //  typedef Kokkos::Qthreads  execution_space;
@@ -265,7 +265,7 @@
     return (SharedAllocationRecord *) 0;
 #endif
   }
-   
+
 
   /**\brief  Allocate tracked memory in the space */
   static
@@ -316,3 +316,4 @@
 } // namespace Kokkos
 
 #endif // #define KOKKOS_HOSTSPACE_HPP
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_Layout.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_Layout.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_Layout.hpp	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_Layout.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -47,7 +47,7 @@
 #ifndef KOKKOS_LAYOUT_HPP
 #define KOKKOS_LAYOUT_HPP
 
-#include <stddef.h>
+#include <cstddef>
 #include <impl/Kokkos_Traits.hpp>
 #include <impl/Kokkos_Tags.hpp>
 
@@ -62,7 +62,7 @@
 ///
 /// This is an example of a \c MemoryLayout template parameter of
 /// View.  The memory layout describes how View maps from a
-/// multi-index (i0, i1, ..., ik) to a memory location.  
+/// multi-index (i0, i1, ..., ik) to a memory location.
 ///
 /// "Layout left" indicates a mapping where the leftmost index i0
 /// refers to contiguous access, and strides increase for dimensions
@@ -95,7 +95,7 @@
 ///
 /// This is an example of a \c MemoryLayout template parameter of
 /// View.  The memory layout describes how View maps from a
-/// multi-index (i0, i1, ..., ik) to a memory location.  
+/// multi-index (i0, i1, ..., ik) to a memory location.
 ///
 /// "Right layout" indicates a mapping where the rightmost index ik
 /// refers to contiguous access, and strides increase for dimensions
@@ -130,7 +130,7 @@
   typedef LayoutStride array_layout ;
 
   size_t dimension[ ARRAY_LAYOUT_MAX_RANK ] ;
-  size_t stride[ ARRAY_LAYOUT_MAX_RANK ] ; 
+  size_t stride[ ARRAY_LAYOUT_MAX_RANK ] ;
 
   LayoutStride( LayoutStride const & ) = default ;
   LayoutStride( LayoutStride && ) = default ;
@@ -192,7 +192,7 @@
 ///
 /// This is an example of a \c MemoryLayout template parameter of
 /// View.  The memory layout describes how View maps from a
-/// multi-index (i0, i1, ..., ik) to a memory location.  
+/// multi-index (i0, i1, ..., ik) to a memory location.
 ///
 /// "Tiled layout" indicates a mapping to contiguously stored
 /// <tt>ArgN0</tt> by <tt>ArgN1</tt> tiles for the rightmost two
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_Macros.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_Macros.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_Macros.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_Macros.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -48,9 +48,10 @@
 /** Pick up configure / build options via #define macros:
  *
  *  KOKKOS_ENABLE_CUDA                Kokkos::Cuda execution and memory spaces
- *  KOKKOS_ENABLE_PTHREAD             Kokkos::Threads execution space
+ *  KOKKOS_ENABLE_THREADS             Kokkos::Threads execution space
  *  KOKKOS_ENABLE_QTHREADS            Kokkos::Qthreads execution space
  *  KOKKOS_ENABLE_OPENMP              Kokkos::OpenMP execution space
+ *  KOKKOS_ENABLE_OPENMPTARGET        Kokkos::Experimental::OpenMPTarget execution space
  *  KOKKOS_ENABLE_HWLOC               HWLOC library is available.
  *  KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK  Insert array bounds checks, is expensive!
  *  KOKKOS_ENABLE_MPI                 Negotiate MPI/execution space interactions.
@@ -414,6 +415,7 @@
 // There is zero or one default execution space specified.
 
 #if 1 < ( ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA ) ? 1 : 0 ) + \
+          ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET ) ? 1 : 0 ) + \
           ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP ) ? 1 : 0 ) + \
           ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS ) ? 1 : 0 ) + \
           ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) ? 1 : 0 ) + \
@@ -424,15 +426,18 @@
 // If default is not specified then chose from enabled execution spaces.
 // Priority: CUDA, OPENMP, THREADS, QTHREADS, SERIAL
 #if   defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA )
+#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET )
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP )
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS )
 //#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS )
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL )
 #elif defined( KOKKOS_ENABLE_CUDA )
   #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA
+#elif defined( KOKKOS_ENABLE_OPENMPTARGET )
+  #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET
 #elif defined( KOKKOS_ENABLE_OPENMP )
   #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP
-#elif defined( KOKKOS_ENABLE_PTHREAD )
+#elif defined( KOKKOS_ENABLE_THREADS )
   #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS
 //#elif defined( KOKKOS_ENABLE_QTHREADS )
 //  #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS
@@ -459,10 +464,17 @@
 #endif
 
 //----------------------------------------------------------------------------
-// Enable Profiling by default
-
-#ifndef KOKKOS_ENABLE_PROFILING
-  #define KOKKOS_ENABLE_PROFILING 1
+// If compiling with CUDA then must be using CUDA 8 or better
+// and use relocateable device code to enable the task policy.
+// nvcc relocatable device code option: --relocatable-device-code=true
+
+#if ( defined( KOKKOS_ENABLE_CUDA ) )
+  #if ( 8000 <= CUDA_VERSION ) && defined( KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE )
+  #define KOKKOS_ENABLE_TASKDAG
+  #endif
+#else
+  #define KOKKOS_ENABLE_TASKDAG
 #endif
 
 #endif // #ifndef KOKKOS_MACROS_HPP
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_MemoryPool.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_MemoryPool.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_MemoryPool.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-//
+// 
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-//
+// 
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-//
+// 
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
+// 
 // ************************************************************************
 //@HEADER
 */
@@ -47,1513 +47,664 @@
 #include <Kokkos_Core_fwd.hpp>
 #include <Kokkos_Parallel.hpp>
 #include <Kokkos_Atomic.hpp>
-#include <impl/Kokkos_BitOps.hpp>
+#include <impl/Kokkos_ConcurrentBitset.hpp>
 #include <impl/Kokkos_Error.hpp>
 #include <impl/Kokkos_SharedAlloc.hpp>
 
-#include <limits>
-#include <algorithm>
-#include <chrono>
-
-// How should errors be handled?  In general, production code should return a
-// value indicating failure so the user can decide how the error is handled.
-// While experimental, code can abort instead.  If KOKKOS_ENABLE_MEMPOOL_PRINTERR is
-// defined, the code will abort with an error message.  Otherwise, the code will
-// return with a value indicating failure when possible, or do nothing instead.
-//#define KOKKOS_ENABLE_MEMPOOL_PRINTERR
-
-//#define KOKKOS_ENABLE_MEMPOOL_PRINT_INFO
-//#define KOKKOS_ENABLE_MEMPOOL_PRINT_CONSTRUCTOR_INFO
-//#define KOKKOS_ENABLE_MEMPOOL_PRINT_BLOCKSIZE_INFO
-//#define KOKKOS_ENABLE_MEMPOOL_PRINT_SUPERBLOCK_INFO
-//#define KOKKOS_ENABLE_MEMPOOL_PRINT_ACTIVE_SUPERBLOCKS
-//#define KOKKOS_ENABLE_MEMPOOL_PRINT_PAGE_INFO
-//#define KOKKOS_ENABLE_MEMPOOL_PRINT_INDIVIDUAL_PAGE_INFO
-
-//----------------------------------------------------------------------------
-
 namespace Kokkos {
-namespace Experimental {
-
-namespace MempoolImpl {
 
-template < typename T, typename ExecutionSpace >
-struct initialize_array {
-  typedef ExecutionSpace                      execution_space;
-  typedef typename ExecutionSpace::size_type  size_type;
-
-  T *  m_data;
-  T    m_value;
+template< typename DeviceType >
+class MemoryPool {
+private:
 
-  initialize_array( T * d, size_t size, T v ) : m_data( d ), m_value( v )
-  {
-    Kokkos::parallel_for( size, *this );
+  typedef typename Kokkos::Impl::concurrent_bitset CB ;
 
-    execution_space::fence();
-  }
+  enum : uint32_t { bits_per_int_lg2  = CB::bits_per_int_lg2 };
+  enum : uint32_t { state_shift       = CB::state_shift };
+  enum : uint32_t { state_used_mask   = CB::state_used_mask };
+  enum : uint32_t { state_header_mask = CB::state_header_mask };
+  enum : uint32_t { max_bit_count_lg2 = CB::max_bit_count_lg2 };
+  enum : uint32_t { max_bit_count     = CB::max_bit_count };
+
+  /*  Defaults for min block, max block, and superblock sizes */
+  enum : uint32_t { MIN_BLOCK_SIZE_LG2  =  6  /*   64 bytes */ };
+  enum : uint32_t { MAX_BLOCK_SIZE_LG2  = 12  /*   4k bytes */ };
+  enum : uint32_t { SUPERBLOCK_SIZE_LG2 = 16  /*  64k bytes */ };
+
+  enum : uint32_t { HINT_PER_BLOCK_SIZE = 2 };
+
+  /*  Each superblock has a concurrent bitset state
+   *  which is an array of uint32_t integers.
+   *    [ { block_count_lg2  : state_shift bits
+   *      , used_block_count : ( 32 - state_shift ) bits
+   *      }
+   *    , { block allocation bit set }* ]
+   *
+   *  As superblocks are assigned (allocated) to a block size
+   *  and released (deallocated) back to empty the superblock state
+   *  is concurrently updated.
+   */
+
+  typedef typename DeviceType::memory_space base_memory_space ;
+
+  enum { accessible =
+           Kokkos::Impl::MemorySpaceAccess< Kokkos::HostSpace 
+                                          , base_memory_space >::accessible };
+
+  typedef Kokkos::Impl::SharedAllocationTracker Tracker ;
+  typedef Kokkos::Impl::SharedAllocationRecord
+    < base_memory_space >  Record ;
+
+  Tracker    m_tracker ;
+  uint32_t * m_sb_state_array ;
+  uint32_t   m_sb_state_size ;
+  uint32_t   m_sb_size_lg2 ;
+  uint32_t   m_max_block_size_lg2 ;
+  uint32_t   m_min_block_size_lg2 ;
+  int32_t    m_sb_count ;
+  int32_t    m_hint_offset ;   // Offset to K * #block_size array of hints
+  int32_t    m_data_offset ;   // Offset to 0th superblock data
+  int32_t    m_unused_padding ;
 
-  KOKKOS_INLINE_FUNCTION
-  void operator()( size_type i ) const { m_data[i] = m_value; }
-};
+public:
 
-template <typename Bitset>
-struct bitset_count
-{
-  typedef typename Bitset::execution_space     execution_space;
-  typedef typename execution_space::size_type  size_type;
-  typedef typename Bitset::size_type           value_type;
-  typedef typename Bitset::word_type           word_type;
-
-  word_type *   m_words;
-  value_type &  m_result;
-
-  bitset_count( word_type * w, value_type num_words, value_type & r )
-    : m_words( w ), m_result( r )
-  {
-    parallel_reduce( num_words, *this, m_result );
-  }
+  //--------------------------------------------------------------------------
 
   KOKKOS_INLINE_FUNCTION
-  void init( value_type & v ) const
-  { v = 0; }
+  size_t capacity() const noexcept
+    { return size_t(m_sb_count) << m_sb_size_lg2 ; }
 
   KOKKOS_INLINE_FUNCTION
-  void join( volatile value_type & dst, volatile value_type const & src ) const
-  { dst += src; }
+  size_t min_block_size() const noexcept
+    { return ( 1LU << m_min_block_size_lg2 ); }
 
   KOKKOS_INLINE_FUNCTION
-  void operator()( size_type i, value_type & count ) const
-  {
-    count += Kokkos::Impl::bit_count( m_words[i] );
-  }
-};
+  size_t max_block_size() const noexcept
+    { return ( 1LU << m_max_block_size_lg2 ); }
 
-template < typename Device >
-class Bitset {
-public:
-  typedef typename Device::execution_space  execution_space;
-  typedef typename Device::memory_space     memory_space;
-  typedef unsigned                          word_type;
-  typedef unsigned                          size_type;
-
-  typedef Kokkos::Impl::DeepCopy< memory_space, Kokkos::HostSpace > raw_deep_copy;
-
-  // Define some constants.
-  enum {
-    // Size of bitset word.  Should be 32.
-    WORD_SIZE    = sizeof(word_type) * CHAR_BIT,
-    LG_WORD_SIZE = Kokkos::Impl::integral_power_of_two( WORD_SIZE ),
-    WORD_MASK    = WORD_SIZE - 1
+  struct usage_statistics {
+    size_t capacity_bytes ;       ///<  Capacity in bytes
+    size_t superblock_bytes ;     ///<  Superblock size in bytes
+    size_t max_block_bytes ;      ///<  Maximum block size in bytes
+    size_t min_block_bytes ;      ///<  Minimum block size in bytes
+    size_t capacity_superblocks ; ///<  Number of superblocks
+    size_t consumed_superblocks ; ///<  Superblocks assigned to allocations
+    size_t consumed_blocks ;  ///<  Number of allocations
+    size_t consumed_bytes ;   ///<  Bytes allocated
+    size_t reserved_blocks ;  ///<  Unallocated blocks in assigned superblocks
+    size_t reserved_bytes ;   ///<  Unallocated bytes in assigned superblocks
   };
 
-private:
-  word_type *  m_words;
-  size_type    m_size;
-  size_type    m_num_words;
-  word_type    m_last_word_mask;
+  void get_usage_statistics( usage_statistics & stats ) const
+    {
+      Kokkos::HostSpace host ;
 
-public:
-  ~Bitset() = default;
-  Bitset() = default;
-  Bitset( Bitset && ) = default;
-  Bitset( const Bitset & ) = default;
-  Bitset & operator = ( Bitset && ) = default;
-  Bitset & operator = ( const Bitset & ) = default;
-
-  void init( void * w, size_type s )
-  {
-    // Assumption: The size of the memory pointed to by w is a multiple of
-    //             sizeof(word_type).
-
-    m_words = reinterpret_cast<word_type*>( w );
-    m_size = s;
-    m_num_words = ( s + WORD_SIZE - 1 ) >> LG_WORD_SIZE;
-    m_last_word_mask = m_size & WORD_MASK ? ( word_type(1) << ( m_size & WORD_MASK ) ) - 1 : 0;
-
-    reset();
-  }
-
-  size_type size() const { return m_size; }
-
-  size_type count() const
-  {
-    size_type val = 0;
-    bitset_count< Bitset > bc( m_words, m_num_words, val );
-    return val;
-  }
-
-  void set()
-  {
-    // Set all the bits.
-    initialize_array< word_type, execution_space > ia( m_words, m_num_words, ~word_type(0) );
-
-    if ( m_last_word_mask ) {
-      // Clear the unused bits in the last block.
-      raw_deep_copy( m_words + ( m_num_words - 1 ), &m_last_word_mask, sizeof(word_type) );
-    }
-  }
+      const size_t alloc_size = m_hint_offset * sizeof(uint32_t);
 
-  void reset()
-  {
-    initialize_array< word_type, execution_space > ia( m_words, m_num_words, word_type(0) );
-  }
+      uint32_t * const sb_state_array = 
+        accessible ? m_sb_state_array : (uint32_t *) host.allocate(alloc_size);
 
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool test( size_type i ) const
-  {
-    size_type word_pos = i >> LG_WORD_SIZE;
-    word_type word = volatile_load( &m_words[ word_pos ] );
-    word_type mask = word_type(1) << ( i & WORD_MASK );
+      if ( ! accessible ) {
+        Kokkos::Impl::DeepCopy< Kokkos::HostSpace , base_memory_space >
+          ( sb_state_array , m_sb_state_array , alloc_size );
+      }
+
+      stats.superblock_bytes = ( 1LU << m_sb_size_lg2 );
+      stats.max_block_bytes  = ( 1LU << m_max_block_size_lg2 );
+      stats.min_block_bytes  = ( 1LU << m_min_block_size_lg2 );
+      stats.capacity_bytes   = stats.superblock_bytes * m_sb_count ;
+      stats.capacity_superblocks = m_sb_count ;
+      stats.consumed_superblocks = 0 ;
+      stats.consumed_blocks = 0 ;
+      stats.consumed_bytes  = 0 ;
+      stats.reserved_blocks = 0 ;
+      stats.reserved_bytes  = 0 ;
+
+      const uint32_t * sb_state_ptr = sb_state_array ;
+
+      for ( int32_t i = 0 ; i < m_sb_count
+          ; ++i , sb_state_ptr += m_sb_state_size ) {
+
+        const uint32_t block_count_lg2 = (*sb_state_ptr) >> state_shift ;
+
+        if ( block_count_lg2 ) {
+          const uint32_t block_count    = 1u << block_count_lg2 ;
+          const uint32_t block_size_lg2 = m_sb_size_lg2 - block_count_lg2 ;
+          const uint32_t block_size     = 1u << block_size_lg2 ;
+          const uint32_t block_used     = (*sb_state_ptr) & state_used_mask ;
+
+          stats.consumed_superblocks++ ;
+          stats.consumed_blocks += block_used ;
+          stats.consumed_bytes  += block_used * block_size ;
+          stats.reserved_blocks += block_count - block_used ;
+          stats.reserved_bytes  += (block_count - block_used ) * block_size ;
+        }
+      }
 
-    return word & mask;
-  }
+      if ( ! accessible ) {
+        host.deallocate( sb_state_array, alloc_size );
+      }
+    }
 
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool set( size_type i ) const
-  {
-    size_type word_pos = i >> LG_WORD_SIZE;
-    word_type mask = word_type(1) << ( i & WORD_MASK );
+  void print_state( std::ostream & s ) const
+    {
+      Kokkos::HostSpace host ;
 
-    return !( atomic_fetch_or( &m_words[ word_pos ], mask ) & mask );
-  }
+      const size_t alloc_size = m_hint_offset * sizeof(uint32_t);
 
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool reset( size_type i ) const
-  {
-    size_type word_pos = i >> LG_WORD_SIZE;
-    word_type mask = word_type(1) << ( i & WORD_MASK );
+      uint32_t * const sb_state_array = 
+        accessible ? m_sb_state_array : (uint32_t *) host.allocate(alloc_size);
 
-    return atomic_fetch_and( &m_words[ word_pos ], ~mask ) & mask;
-  }
+      if ( ! accessible ) {
+        Kokkos::Impl::DeepCopy< Kokkos::HostSpace , base_memory_space >
+          ( sb_state_array , m_sb_state_array , alloc_size );
+      }
 
-  KOKKOS_FORCEINLINE_FUNCTION
-  Kokkos::pair< bool, word_type >
-  fetch_word_set( size_type i ) const
-  {
-    size_type word_pos = i >> LG_WORD_SIZE;
-    word_type mask = word_type(1) << ( i & WORD_MASK );
-
-    Kokkos::pair<bool, word_type> result;
-    result.second = atomic_fetch_or( &m_words[ word_pos ], mask );
-    result.first = !( result.second & mask );
+      const uint32_t * sb_state_ptr = sb_state_array ;
 
-    return result;
-  }
+      s << "pool_size(" << ( size_t(m_sb_count) << m_sb_size_lg2 ) << ")"
+        << " superblock_size(" << ( 1 << m_sb_size_lg2 ) << ")" << std::endl ;
 
-  KOKKOS_FORCEINLINE_FUNCTION
-  Kokkos::pair< bool, word_type >
-  fetch_word_reset( size_type i ) const
-  {
-    size_type word_pos = i >> LG_WORD_SIZE;
-    word_type mask = word_type(1) << ( i & WORD_MASK );
-
-    Kokkos::pair<bool, word_type> result;
-    result.second = atomic_fetch_and( &m_words[ word_pos ], ~mask );
-    result.first = result.second & mask;
+      for ( int32_t i = 0 ; i < m_sb_count
+          ; ++i , sb_state_ptr += m_sb_state_size ) {
 
-    return result;
-  }
+        if ( *sb_state_ptr ) {
 
-  KOKKOS_FORCEINLINE_FUNCTION
-  Kokkos::pair< bool, word_type >
-  set_any_in_word( size_type & pos ) const
-  {
-    size_type word_pos = pos >> LG_WORD_SIZE;
-    word_type word = volatile_load( &m_words[ word_pos ] );
-
-    // Loop until there are no more unset bits in the word.
-    while ( ~word ) {
-      // Find the first unset bit in the word.
-      size_type bit = Kokkos::Impl::bit_scan_forward( ~word );
-
-      // Try to set the bit.
-      word_type mask = word_type(1) << bit;
-      word = atomic_fetch_or( &m_words[ word_pos ], mask );
-
-      if ( !( word & mask ) ) {
-        // Successfully set the bit.
-        pos = ( word_pos << LG_WORD_SIZE ) + bit;
+          const uint32_t block_count_lg2 = (*sb_state_ptr) >> state_shift ;
+          const uint32_t block_size_lg2  = m_sb_size_lg2 - block_count_lg2 ;
+          const uint32_t block_count     = 1 << block_count_lg2 ;
+          const uint32_t block_used      = (*sb_state_ptr) & state_used_mask ;
+
+          s << "Superblock[ " << i << " / " << m_sb_count << " ] {"
+            << " block_size(" << ( 1 << block_size_lg2 ) << ")"
+            << " block_count( " << block_used
+            << " / " << block_count  << " )"
+            << std::endl ;
+        }
+      }
 
-        return Kokkos::pair<bool, word_type>( true, word );
+      if ( ! accessible ) {
+        host.deallocate( sb_state_array, alloc_size );
       }
     }
 
-    // Didn't find a free bit in this word.
-    return Kokkos::pair<bool, word_type>( false, word_type(0) );
-  }
+  //--------------------------------------------------------------------------
 
-  KOKKOS_FORCEINLINE_FUNCTION
-  Kokkos::pair< bool, word_type >
-  set_any_in_word( size_type & pos, word_type word_mask ) const
-  {
-    size_type word_pos = pos >> LG_WORD_SIZE;
-    word_type word = volatile_load( &m_words[ word_pos ] );
-    word = ( ~word ) & word_mask;
-
-    // Loop until there are no more unset bits in the word.
-    while ( word ) {
-      // Find the first unset bit in the word.
-      size_type bit = Kokkos::Impl::bit_scan_forward( word );
-
-      // Try to set the bit.
-      word_type mask = word_type(1) << bit;
-      word = atomic_fetch_or( &m_words[ word_pos ], mask );
-
-      if ( !( word & mask ) ) {
-        // Successfully set the bit.
-        pos = ( word_pos << LG_WORD_SIZE ) + bit;
+  MemoryPool() = default ;
+  MemoryPool( MemoryPool && ) = default ;
+  MemoryPool( const MemoryPool & ) = default ;
+  MemoryPool & operator = ( MemoryPool && ) = default ;
+  MemoryPool & operator = ( const MemoryPool & ) = default ;
+
+  /**\brief  Allocate a memory pool from 'memspace'.
+   *
+   *  The memory pool will have at least 'min_total_alloc_size' bytes
+   *  of memory to allocate divided among superblocks of at least
+   *  'min_superblock_size' bytes.  A single allocation must fit
+   *  within a single superblock, so 'min_superblock_size' must be
+   *  at least as large as the maximum single allocation.
+   *  Both 'min_total_alloc_size' and 'min_superblock_size'
+   *  are rounded up to the smallest power-of-two value that
+   *  contains the corresponding sizes.
+   *  Individual allocations will always consume a block of memory that
+   *  is also a power-of-two.  These roundings are made to enable
+   *  significant runtime performance improvements.
+   */
+  MemoryPool( const base_memory_space & memspace
+            , const size_t   min_total_alloc_size
+            , const uint32_t min_block_alloc_size // = 1 << MIN_BLOCK_SIZE_LG2
+            , const uint32_t max_block_alloc_size // = 1 << MAX_BLOCK_SIZE_LG2
+            , const uint32_t min_superblock_size  // = 1 << SUPERBLOCK_SIZE_LG2
+            )
+    : m_tracker()
+    , m_sb_state_array(0)
+    , m_sb_state_size(0)
+    , m_sb_size_lg2(0)
+    , m_max_block_size_lg2(0)
+    , m_min_block_size_lg2(0)
+    , m_sb_count(0)
+    , m_hint_offset(0)
+    , m_data_offset(0)
+    , m_unused_padding(0)
+    {
+      const uint32_t int_align_lg2  = 3 ; /* align as int[8] */
+      const uint32_t int_align_mask = ( 1u << int_align_lg2 ) - 1 ;
 
-        return Kokkos::pair<bool, word_type>( true, word );
-      }
+      // Block and superblock size is power of two:
 
-      word = ( ~word ) & word_mask;
-    }
+      m_min_block_size_lg2 =
+        Kokkos::Impl::integral_power_of_two_that_contains(min_block_alloc_size);
 
-    // Didn't find a free bit in this word.
-    return Kokkos::pair<bool, word_type>( false, word_type(0) );
-  }
+      m_max_block_size_lg2 =
+        Kokkos::Impl::integral_power_of_two_that_contains(max_block_alloc_size);
+  
+      m_sb_size_lg2 =
+        Kokkos::Impl::integral_power_of_two_that_contains(min_superblock_size);
 
-  KOKKOS_FORCEINLINE_FUNCTION
-  Kokkos::pair< bool, word_type >
-  reset_any_in_word( size_type & pos ) const
-  {
-    size_type word_pos = pos >> LG_WORD_SIZE;
-    word_type word = volatile_load( &m_words[ word_pos ] );
-
-    // Loop until there are no more set bits in the word.
-    while ( word ) {
-      // Find the first unset bit in the word.
-      size_type bit = Kokkos::Impl::bit_scan_forward( word );
-
-      // Try to reset the bit.
-      word_type mask = word_type(1) << bit;
-      word = atomic_fetch_and( &m_words[ word_pos ], ~mask );
-
-      if ( word & mask ) {
-        // Successfully reset the bit.
-        pos = ( word_pos << LG_WORD_SIZE ) + bit;
+      // Constraints:
+      // m_min_block_size_lg2 <= m_max_block_size_lg2 <= m_sb_size_lg2
+      // m_sb_size_lg2 <= m_min_block_size + max_bit_count_lg2
 
-        return Kokkos::pair<bool, word_type>( true, word );
+      if ( m_min_block_size_lg2 + max_bit_count_lg2 < m_sb_size_lg2 ) {
+        m_min_block_size_lg2 = m_sb_size_lg2 - max_bit_count_lg2 ;
+      }
+      if ( m_min_block_size_lg2 + max_bit_count_lg2 < m_max_block_size_lg2 ) {
+        m_min_block_size_lg2 = m_max_block_size_lg2 - max_bit_count_lg2 ;
+      }
+      if ( m_max_block_size_lg2 < m_min_block_size_lg2 ) {
+        m_max_block_size_lg2 = m_min_block_size_lg2 ;
+      }
+      if ( m_sb_size_lg2 < m_max_block_size_lg2 ) {
+        m_sb_size_lg2 = m_max_block_size_lg2 ;
       }
-    }
 
-    // Didn't find a free bit in this word.
-    return Kokkos::pair<bool, word_type>( false, word_type(0) );
-  }
+      // At least 32 minimum size blocks in a superblock
 
-  KOKKOS_FORCEINLINE_FUNCTION
-  Kokkos::pair< bool, word_type >
-  reset_any_in_word( size_type & pos, word_type word_mask ) const
-  {
-    size_type word_pos = pos >> LG_WORD_SIZE;
-    word_type word = volatile_load( &m_words[ word_pos ] );
-    word = word & word_mask;
-
-    // Loop until there are no more set bits in the word.
-    while ( word ) {
-      // Find the first unset bit in the word.
-      size_type bit = Kokkos::Impl::bit_scan_forward( word );
-
-      // Try to reset the bit.
-      word_type mask = word_type(1) << bit;
-      word = atomic_fetch_and( &m_words[ word_pos ], ~mask );
-
-      if ( word & mask ) {
-        // Successfully reset the bit.
-        pos = ( word_pos << LG_WORD_SIZE ) + bit;
-
-        return Kokkos::pair<bool, word_type>( true, word );
+      if ( m_sb_size_lg2 < m_min_block_size_lg2 + 5 ) {
+        m_sb_size_lg2 = m_min_block_size_lg2 + 5 ;
       }
 
-      word = word & word_mask;
-    }
+      // number of superblocks is multiple of superblock size that
+      // can hold min_total_alloc_size.
 
-    // Didn't find a free bit in this word.
-    return Kokkos::pair<bool, word_type>( false, word_type(0) );
-  }
-};
+      const uint32_t sb_size_mask = ( 1u << m_sb_size_lg2 ) - 1 ;
 
-template < typename UInt32View, typename BSHeaderView, typename SBHeaderView,
-           typename MempoolBitset >
-struct create_histogram {
-  typedef typename UInt32View::execution_space  execution_space;
-  typedef typename execution_space::size_type   size_type;
-  typedef Kokkos::pair< double, uint32_t >      value_type;
-
-  size_t         m_start;
-  UInt32View     m_page_histogram;
-  BSHeaderView   m_blocksize_info;
-  SBHeaderView   m_sb_header;
-  MempoolBitset  m_sb_blocks;
-  size_t         m_lg_max_sb_blocks;
-  uint32_t       m_lg_min_block_size;
-  uint32_t       m_blocks_per_page;
-  value_type &   m_result;
-
-  create_histogram( size_t start, size_t end, UInt32View ph, BSHeaderView bsi,
-                    SBHeaderView sbh, MempoolBitset sbb, size_t lmsb,
-                    uint32_t lmbs, uint32_t bpp, value_type & r )
-    : m_start( start ), m_page_histogram( ph ), m_blocksize_info( bsi ),
-      m_sb_header( sbh ), m_sb_blocks( sbb ), m_lg_max_sb_blocks( lmsb ),
-      m_lg_min_block_size( lmbs ), m_blocks_per_page( bpp ), m_result( r )
-  {
-    Kokkos::parallel_reduce( end - start, *this, m_result );
+      m_sb_count = ( min_total_alloc_size + sb_size_mask ) >> m_sb_size_lg2 ;
 
-    execution_space::fence();
-  }
+      // Any superblock can be assigned to the smallest size block
+      // Size the block bitset to maximum number of blocks
 
-  KOKKOS_INLINE_FUNCTION
-  void init( value_type & v ) const
-  {
-    v.first  = 0.0;
-    v.second = 0;
-  }
+      const uint32_t max_block_count_lg2 =
+        m_sb_size_lg2 - m_min_block_size_lg2 ;
 
-  KOKKOS_INLINE_FUNCTION
-  void join( volatile value_type & dst, volatile value_type const & src ) const
-  {
-    dst.first += src.first;
-    dst.second += src.second;
-  }
+      m_sb_state_size =
+        ( CB::buffer_bound_lg2( max_block_count_lg2 ) + int_align_mask ) & ~int_align_mask ;
 
-  KOKKOS_INLINE_FUNCTION
-  void operator()( size_type i, value_type & r ) const
-  {
-    size_type i2 = i + m_start;
-
-    uint32_t lg_block_size = m_sb_header(i2).m_lg_block_size;
-
-    // A superblock only has a block size of 0 when it is empty.
-    if ( lg_block_size != 0 ) {
-      uint32_t block_size_id = lg_block_size - m_lg_min_block_size;
-      uint32_t blocks_per_sb = m_blocksize_info[block_size_id].m_blocks_per_sb;
-      uint32_t pages_per_sb = m_blocksize_info[block_size_id].m_pages_per_sb;
-
-      uint32_t total_allocated_blocks = 0;
-
-      for ( uint32_t j = 0; j < pages_per_sb; ++j ) {
-        unsigned start_pos = ( i2 << m_lg_max_sb_blocks ) + j * m_blocks_per_page;
-        unsigned end_pos = start_pos + m_blocks_per_page;
-        uint32_t page_allocated_blocks = 0;
+      // Array of all superblock states
 
-        for ( unsigned k = start_pos; k < end_pos; ++k ) {
-          page_allocated_blocks += m_sb_blocks.test( k );
-        }
+      const size_t all_sb_state_size =
+        ( m_sb_count * m_sb_state_size + int_align_mask ) & ~int_align_mask ;
 
-        total_allocated_blocks += page_allocated_blocks;
+      // Number of block sizes
 
-        atomic_increment( &m_page_histogram(page_allocated_blocks) );
-      }
+      const int32_t number_block_sizes =
+         1 + m_max_block_size_lg2 - m_min_block_size_lg2 ;
 
-      r.first += double(total_allocated_blocks) / blocks_per_sb;
-      r.second += blocks_per_sb;
-    }
-  }
-};
+      // Array length for possible block sizes
+      // Hint array is one uint32_t per block size
 
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_SUPERBLOCK_INFO
-template < typename UInt32View, typename SBHeaderView, typename MempoolBitset >
-struct count_allocated_blocks {
-  typedef typename UInt32View::execution_space  execution_space;
-  typedef typename execution_space::size_type   size_type;
-
-  UInt32View     m_num_allocated_blocks;
-  SBHeaderView   m_sb_header;
-  MempoolBitset  m_sb_blocks;
-  size_t         m_sb_size;
-  size_t         m_lg_max_sb_blocks;
-
-  count_allocated_blocks( size_t num_sb, UInt32View nab, SBHeaderView sbh,
-                          MempoolBitset sbb, size_t sbs, size_t lmsb )
-    : m_num_allocated_blocks( nab ), m_sb_header( sbh ),
-      m_sb_blocks( sbb ), m_sb_size( sbs ), m_lg_max_sb_blocks( lmsb )
-  {
-    Kokkos::parallel_for( num_sb, *this );
+      const int32_t block_size_array_size =
+        ( number_block_sizes + int_align_mask ) & ~int_align_mask ;
 
-    execution_space::fence();
-  }
+      m_hint_offset = all_sb_state_size ;
+      m_data_offset = m_hint_offset +
+                      block_size_array_size * HINT_PER_BLOCK_SIZE ;
 
-  KOKKOS_INLINE_FUNCTION
-  void operator()( size_type i ) const
-  {
-    uint32_t lg_block_size = m_sb_header(i).m_lg_block_size;
-
-    // A superblock only has a block size of 0 when it is empty.
-    if ( lg_block_size != 0 ) {
-      // Count the allocated blocks in the superblock.
-      uint32_t blocks_per_sb = lg_block_size > 0 ? m_sb_size >> lg_block_size : 0;
-      unsigned start_pos = i << m_lg_max_sb_blocks;
-      unsigned end_pos = start_pos + blocks_per_sb;
-      uint32_t count = 0;
+      // Allocation:
 
-      for ( unsigned j = start_pos; j < end_pos; ++j ) {
-        count += m_sb_blocks.test( j );
-      }
+      const size_t header_size = m_data_offset * sizeof(uint32_t);
+      const size_t alloc_size  = header_size +
+                                 ( size_t(m_sb_count) << m_sb_size_lg2 );
 
-      m_num_allocated_blocks(i) = count;
-    }
-  }
-};
-#endif
+      Record * rec = Record::allocate( memspace , "MemoryPool" , alloc_size );
 
-}
+      m_tracker.assign_allocated_record_to_uninitialized( rec );
 
-/// \class MemoryPool
-/// \brief Bitset based memory manager for pools of same-sized chunks of memory.
-/// \tparam Device Kokkos device that gives the execution and memory space the
-///                allocator will be used in.
-///
-/// MemoryPool is a memory space that can be on host or device.  It provides a
-/// pool memory allocator for fast allocation of same-sized chunks of memory.
-/// The memory is only accessible on the host / device this allocator is
-/// associated with.
-///
-/// This allocator is based on ideas from the following GPU allocators:
-///   Halloc (https://github.com/canonizer/halloc).
-///   ScatterAlloc (https://github.com/ComputationalRadiationPhysics/scatteralloc)
-template < typename Device >
-class MemoryPool {
-private:
-  // The allocator uses superblocks.  A superblock is divided into pages, and a
-  // page is divided into blocks.  A block is the chunk of memory that is given
-  // out by the allocator.  A page always has a number of blocks equal to the
-  // size of the word used by the bitset.  Thus, the pagesize can vary between
-  // superblocks as it is based on the block size of the superblock.  The
-  // allocator supports all powers of 2 from MIN_BLOCK_SIZE to the size of a
-  // superblock as block sizes.
-
-  // Superblocks are divided into 4 categories:
-  //   1. empty    - is completely empty; there are no active allocations
-  //   2. partfull - partially full; there are some active allocations
-  //   3. full     - full enough with active allocations that new allocations
-  //                 will likely fail
-  //   4. active   - is currently the active superblock for a block size
-  //
-  // An inactive superblock is one that is empty, partfull, or full.
-  //
-  // New allocations occur only from an active superblock.  If a superblock is
-  // made inactive after an allocation request is made to it but before the
-  // allocation request is fulfilled, the allocation will still be attempted
-  // from that superblock.  Deallocations can  occur to partfull, full, or
-  // active superblocks.  Superblocks move between categories as allocations
-  // and deallocations happen.  Superblocks all start empty.
-  //
-  // Here are the possible moves between categories:
-  //   empty    -> active    During allocation, there is no active superblock
-  //                         or the active superblock is full.
-  //   active   -> full      During allocation, the full threshold of the
-  //                         superblock is reached when increasing the fill
-  //                         level.
-  //   full     -> partfull  During deallocation, the full threshold of the
-  //                         superblock is crossed when decreasing the fill
-  //                         level.
-  //   partfull -> empty     Deallocation of the last allocated block of an
-  //                         inactive superblock.
-  //   partfull -> active    During allocation, the active superblock is full.
-  //
-  // When a new active superblock is needed, partfull superblocks of the same
-  // block size are chosen over empty superblocks.
-  //
-  // The empty and partfull superblocks are tracked using bitsets that represent
-  // the superblocks in those repsective categories.  Empty superblocks use a
-  // single bitset, while partfull superblocks use a bitset per block size
-  // (contained sequentially in a single bitset).  Active superblocks are
-  // tracked by the active superblocks array.  Full superblocks aren't tracked
-  // at all.
-
-  typedef typename Device::execution_space    execution_space;
-  typedef typename Device::memory_space       backend_memory_space;
-  typedef Device                              device_type;
-  typedef MempoolImpl::Bitset< device_type >  MempoolBitset;
-
-  // Define some constants.
-  enum {
-    MIN_BLOCK_SIZE     = 64,
-    LG_MIN_BLOCK_SIZE  = Kokkos::Impl::integral_power_of_two( MIN_BLOCK_SIZE ),
-    MAX_BLOCK_SIZES    = 31 - LG_MIN_BLOCK_SIZE + 1,
-
-    // Size of bitset word.
-    BLOCKS_PER_PAGE    = MempoolBitset::WORD_SIZE,
-    LG_BLOCKS_PER_PAGE = MempoolBitset::LG_WORD_SIZE,
-
-    INVALID_SUPERBLOCK = ~uint32_t(0),
-    SUPERBLOCK_LOCK    = ~uint32_t(0) - 1,
-
-    MAX_TRIES          = 32             // Cap on the number of pages searched
-                                        // before an allocation returns empty.
-  };
+      m_sb_state_array = (uint32_t *) rec->data();
 
-public:
-  // Stores information about each superblock.
-  struct SuperblockHeader {
-    uint32_t  m_full_pages;
-    uint32_t  m_empty_pages;
-    uint32_t  m_lg_block_size;
-    uint32_t  m_is_active;
-
-    KOKKOS_FUNCTION
-    SuperblockHeader() :
-      m_full_pages(0), m_empty_pages(0), m_lg_block_size(0), m_is_active(false) {}
-  };
+      Kokkos::HostSpace host ;
 
-  // Stores information about each block size.
-  struct BlockSizeHeader {
-    uint32_t  m_blocks_per_sb;
-    uint32_t  m_pages_per_sb;
-    uint32_t  m_sb_full_level;
-    uint32_t  m_page_full_level;
-
-    KOKKOS_FUNCTION
-    BlockSizeHeader() :
-      m_blocks_per_sb(0), m_pages_per_sb(0), m_sb_full_level(0), m_page_full_level(0) {}
-  };
+      uint32_t * const sb_state_array = 
+        accessible ? m_sb_state_array
+                   : (uint32_t *) host.allocate(header_size);
 
-private:
-  typedef Kokkos::Impl::SharedAllocationTracker    Tracker;
-  typedef View< uint32_t *, device_type >          UInt32View;
-  typedef View< SuperblockHeader *, device_type >  SBHeaderView;
-
-  // The letters 'sb' used in any variable name mean superblock.
-
-  size_t           m_lg_sb_size;        // Log2 of superblock size.
-  size_t           m_sb_size;           // Superblock size.
-  size_t           m_lg_max_sb_blocks;  // Log2 of the number of blocks of the
-                                        // minimum block size in a superblock.
-  size_t           m_num_sb;            // Number of superblocks.
-  size_t           m_ceil_num_sb;       // Number of superblocks rounded up to the smallest
-                                        // multiple of the bitset word size.  Used by
-                                        // bitsets representing superblock categories to
-                                        // ensure different block sizes never share a word
-                                        // in the bitset.
-  size_t           m_num_block_size;    // Number of block sizes supported.
-  size_t           m_data_size;         // Amount of memory available to the allocator.
-  size_t           m_sb_blocks_size;    // Amount of memory for free / empty blocks bitset.
-  size_t           m_empty_sb_size;     // Amount of memory for empty superblocks bitset.
-  size_t           m_partfull_sb_size;  // Amount of memory for partfull superblocks bitset.
-  size_t           m_total_size;        // Total amount of memory allocated.
-  char *           m_data;              // Beginning device memory location used for
-                                        // superblocks.
-  UInt32View       m_active;            // Active superblocks IDs.
-  SBHeaderView     m_sb_header;         // Header info for superblocks.
-  MempoolBitset    m_sb_blocks;         // Bitsets representing free / allocated status
-                                        // of blocks in superblocks.
-  MempoolBitset    m_empty_sb;          // Bitset representing empty superblocks.
-  MempoolBitset    m_partfull_sb;       // Bitsets representing partially full superblocks.
-  Tracker          m_track;             // Tracker for superblock memory.
-  BlockSizeHeader  m_blocksize_info[MAX_BLOCK_SIZES];  // Header info for block sizes.
-
-  // There were several methods tried for storing the block size header info: in a View,
-  // in a View of const data, and in a RandomAccess View.  All of these were slower than
-  // storing it in a static array that is a member variable to the class.  In the latter
-  // case, the block size info gets copied into the constant memory on the GPU along with
-  // the class when it is copied there for exeucting a parallel loop.  Instead of storing
-  // the values, computing the values every time they were needed was also tried.  This
-  // method was slightly slower than storing them in the static array.
+      for ( int32_t i = 0 ; i < m_data_offset ; ++i ) sb_state_array[i] = 0 ;
 
-public:
-  //! Tag this class as a kokkos memory space
-  typedef MemoryPool  memory_space;
+      // Initial assignment of empty superblocks to block sizes:
 
-  ~MemoryPool() = default;
-  MemoryPool() = default;
-  MemoryPool( MemoryPool && ) = default;
-  MemoryPool( const MemoryPool & ) = default;
-  MemoryPool & operator = ( MemoryPool && ) = default;
-  MemoryPool & operator = ( const MemoryPool & ) = default;
-
-  /// \brief Initializes the memory pool.
-  /// \param memspace The memory space from which the memory pool will allocate memory.
-  /// \param total_size The requested memory amount controlled by the allocator.  The
-  ///                   actual amount is rounded up to the smallest multiple of the
-  ///                   superblock size >= the requested size.
-  /// \param log2_superblock_size Log2 of the size of superblocks used by the allocator.
-  ///                             In most use cases, the default value should work.
-  inline
-  MemoryPool( const backend_memory_space & memspace,
-              size_t total_size, size_t log2_superblock_size = 20 )
-    : m_lg_sb_size( log2_superblock_size ),
-      m_sb_size( size_t(1) << m_lg_sb_size ),
-      m_lg_max_sb_blocks( m_lg_sb_size - LG_MIN_BLOCK_SIZE ),
-      m_num_sb( ( total_size + m_sb_size - 1 ) >> m_lg_sb_size ),
-      m_ceil_num_sb( ( ( m_num_sb + BLOCKS_PER_PAGE - 1 ) >> LG_BLOCKS_PER_PAGE ) <<
-                     LG_BLOCKS_PER_PAGE ),
-      m_num_block_size( m_lg_sb_size - LG_MIN_BLOCK_SIZE + 1 ),
-      m_data_size( m_num_sb * m_sb_size ),
-      m_sb_blocks_size( ( m_num_sb << m_lg_max_sb_blocks ) / CHAR_BIT ),
-      m_empty_sb_size( m_ceil_num_sb / CHAR_BIT ),
-      m_partfull_sb_size( m_ceil_num_sb * m_num_block_size / CHAR_BIT ),
-      m_total_size( m_data_size +  m_sb_blocks_size + m_empty_sb_size + m_partfull_sb_size ),
-      m_data(0),
-      m_active( "Active superblocks" ),
-      m_sb_header( "Superblock headers" ),
-      m_track()
-  {
-    // Assumption.  The minimum block size must be a power of 2.
-    static_assert( Kokkos::Impl::is_integral_power_of_two( MIN_BLOCK_SIZE ), "" );
-
-    // Assumption.  Require a superblock be large enough so it takes at least 1
-    // whole bitset word to represent it using the minimum blocksize.
-    if ( m_sb_size < MIN_BLOCK_SIZE * BLOCKS_PER_PAGE ) {
-      printf( "\n** MemoryPool::MemoryPool() Superblock size must be >= %u **\n",
-              MIN_BLOCK_SIZE * BLOCKS_PER_PAGE );
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-      fflush( stdout );
-#endif
-      Kokkos::abort( "" );
-    }
+      for ( int32_t i = 0 ; i < number_block_sizes ; ++i ) {
+        const uint32_t block_size_lg2  = i + m_min_block_size_lg2 ;
+        const uint32_t block_count_lg2 = m_sb_size_lg2 - block_size_lg2 ;
+        const uint32_t block_state     = block_count_lg2 << state_shift ;
+        const uint32_t hint_begin = m_hint_offset + i * HINT_PER_BLOCK_SIZE ;
 
-    // Assumption.  A superblock's size can be at most 2^31.  Verify this.
-    if ( m_lg_sb_size > 31 ) {
-      printf( "\n** MemoryPool::MemoryPool() Superblock size must be < %u **\n",
-              ( uint32_t(1) << 31 ) );
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-      fflush( stdout );
-#endif
-      Kokkos::abort( "" );
-    }
+        // for block size index 'i':
+        //   sb_id_hint  = sb_state_array[ hint_begin ];
+        //   sb_id_begin = sb_state_array[ hint_begin + 1 ];
 
-    // Assumption.  The Bitset only uses unsigned for size types which limits
-    // the amount of memory the allocator can manage.  Verify the memory size
-    // is below this limit.
-    if ( m_data_size > size_t(MIN_BLOCK_SIZE) * std::numeric_limits<unsigned>::max() ) {
-      printf( "\n** MemoryPool::MemoryPool() Allocator can only manage %lu bytes of memory; requested %lu **\n",
-              size_t(MIN_BLOCK_SIZE) * std::numeric_limits<unsigned>::max(), total_size );
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-      fflush( stdout );
-#endif
-      Kokkos::abort( "" );
-    }
+        const int32_t jbeg = ( i * m_sb_count ) / number_block_sizes ;
+        const int32_t jend = ( ( i + 1 ) * m_sb_count ) / number_block_sizes ;
 
-    // Allocate memory for Views.  This is done here instead of at construction
-    // so that the runtime checks can be performed before allocating memory.
-    resize( m_active, m_num_block_size );
-    resize( m_sb_header, m_num_sb );
-
-    // Allocate superblock memory.
-    typedef Kokkos::Impl::SharedAllocationRecord< backend_memory_space, void >  SharedRecord;
-    SharedRecord * rec =
-      SharedRecord::allocate( memspace, "mempool", m_total_size );
-
-    m_track.assign_allocated_record_to_uninitialized( rec );
-    m_data = reinterpret_cast<char *>( rec->data() );
-
-    // Set and initialize the free / empty block bitset memory.
-    m_sb_blocks.init( m_data + m_data_size, m_num_sb << m_lg_max_sb_blocks );
-
-    // Set and initialize the empty superblock block bitset memory.
-    m_empty_sb.init( m_data + m_data_size + m_sb_blocks_size, m_num_sb );
-
-    // Start with all superblocks in the empty category.
-    m_empty_sb.set();
-
-    // Set and initialize the partfull superblock block bitset memory.
-    m_partfull_sb.init( m_data + m_data_size + m_sb_blocks_size + m_empty_sb_size,
-                        m_ceil_num_sb * m_num_block_size );
-
-    // Initialize all active superblocks to be invalid.
-    typename UInt32View::HostMirror host_active = create_mirror_view( m_active );
-    for ( size_t i = 0; i < m_num_block_size; ++i ) host_active(i) = INVALID_SUPERBLOCK;
-    deep_copy( m_active, host_active );
-
-    // A superblock is considered full when this percentage of its pages are full.
-    const double superblock_full_fraction = .8;
-
-    // A page is considered full when this percentage of its blocks are full.
-    const double page_full_fraction = .875;
-
-    // Initialize the blocksize info.
-    for ( size_t i = 0; i < m_num_block_size; ++i ) {
-      uint32_t lg_block_size = i + LG_MIN_BLOCK_SIZE;
-      uint32_t blocks_per_sb = m_sb_size >> lg_block_size;
-      uint32_t pages_per_sb = ( blocks_per_sb + BLOCKS_PER_PAGE - 1 ) >> LG_BLOCKS_PER_PAGE;
-
-      m_blocksize_info[i].m_blocks_per_sb = blocks_per_sb;
-      m_blocksize_info[i].m_pages_per_sb = pages_per_sb;
-
-      // Set the full level for the superblock.
-      m_blocksize_info[i].m_sb_full_level =
-        static_cast<uint32_t>( pages_per_sb * superblock_full_fraction );
+        sb_state_array[ hint_begin ] = uint32_t(jbeg);
+        sb_state_array[ hint_begin + 1 ] = uint32_t(jbeg);
 
-      if ( m_blocksize_info[i].m_sb_full_level == 0 ) {
-        m_blocksize_info[i].m_sb_full_level = 1;
+        for ( int32_t j = jbeg ; j < jend ; ++j ) {
+          sb_state_array[ j * m_sb_state_size ] = block_state ;
+        }
       }
 
-      // Set the full level for the page.
-      uint32_t blocks_per_page =
-        blocks_per_sb < BLOCKS_PER_PAGE ? blocks_per_sb : BLOCKS_PER_PAGE;
+      // Write out initialized state:
 
-      m_blocksize_info[i].m_page_full_level =
-        static_cast<uint32_t>( blocks_per_page * page_full_fraction );
+      if ( ! accessible ) {
+        Kokkos::Impl::DeepCopy< base_memory_space , Kokkos::HostSpace >
+          ( m_sb_state_array , sb_state_array , header_size );
 
-      if ( m_blocksize_info[i].m_page_full_level == 0 ) {
-        m_blocksize_info[i].m_page_full_level = 1;
+        host.deallocate( sb_state_array, header_size );
+      }
+      else {
+        Kokkos::memory_fence();
       }
     }
 
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_CONSTRUCTOR_INFO
-    printf( "\n" );
-    printf( "      m_lg_sb_size: %12lu\n", m_lg_sb_size );
-    printf( "         m_sb_size: %12lu\n", m_sb_size );
-    printf( "   m_max_sb_blocks: %12lu\n", size_t(1) << m_lg_max_sb_blocks );
-    printf( "m_lg_max_sb_blocks: %12lu\n", m_lg_max_sb_blocks );
-    printf( "          m_num_sb: %12lu\n", m_num_sb );
-    printf( "     m_ceil_num_sb: %12lu\n", m_ceil_num_sb );
-    printf( "  m_num_block_size: %12lu\n", m_num_block_size );
-    printf( "        data bytes: %12lu\n", m_data_size );
-    printf( "   sb_blocks bytes: %12lu\n", m_sb_blocks_size );
-    printf( "    empty_sb bytes: %12lu\n", m_empty_sb_size );
-    printf( " partfull_sb bytes: %12lu\n", m_partfull_sb_size );
-    printf( "       total bytes: %12lu\n", m_total_size );
-    printf( "   m_empty_sb size: %12u\n", m_empty_sb.size() );
-    printf( "m_partfull_sb size: %12u\n", m_partfull_sb.size() );
-    printf( "\n" );
-    fflush( stdout );
-#endif
+  //--------------------------------------------------------------------------
 
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_BLOCKSIZE_INFO
-    // Print the blocksize info for all the block sizes.
-    printf( "SIZE    BLOCKS_PER_SB    PAGES_PER_SB    SB_FULL_LEVEL    PAGE_FULL_LEVEL\n" );
-    for ( size_t i = 0; i < m_num_block_size; ++i ) {
-      printf( "%4zu    %13u    %12u    %13u    %15u\n", i + LG_MIN_BLOCK_SIZE,
-              m_blocksize_info[i].m_blocks_per_sb, m_blocksize_info[i].m_pages_per_sb,
-              m_blocksize_info[i].m_sb_full_level, m_blocksize_info[i].m_page_full_level );
+private:
+
+  /* Given a size 'n' get the block size in which it can be allocated.
+   * Restrict lower bound to minimum block size.
+   */
+  KOKKOS_FORCEINLINE_FUNCTION
+  unsigned get_block_size_lg2( unsigned n ) const noexcept
+    {
+      const unsigned i = Kokkos::Impl::integral_power_of_two_that_contains( n );
+
+      return i < m_min_block_size_lg2 ? m_min_block_size_lg2 : i ;
     }
-    printf( "\n" );
-#endif
-  }
 
-  /// \brief  The actual block size allocated given alloc_size.
+public:
+
   KOKKOS_INLINE_FUNCTION
-  size_t allocate_block_size( const size_t alloc_size ) const
-  { return size_t(1) << ( get_block_size_index( alloc_size ) + LG_MIN_BLOCK_SIZE ); }
+  uint32_t allocate_block_size( uint32_t alloc_size ) const noexcept
+    {
+      return alloc_size <= (1UL << m_max_block_size_lg2)
+           ? ( 1u << get_block_size_lg2( alloc_size ) )
+           : 0 ;
+    }
 
-  /// \brief Allocate a chunk of memory.
-  /// \param alloc_size Size of the requested allocated in number of bytes.
-  ///
-  /// The function returns a void pointer to a memory location on success and
-  /// NULL on failure.
+  //--------------------------------------------------------------------------
+  /**\brief  Allocate a block of memory that is at least 'alloc_size'
+   *
+   *  The block of memory is aligned to the minimum block size,
+   *  currently is 64 bytes, will never be less than 32 bytes.
+   *
+   *  If concurrent allocations and deallocations are taking place
+   *  then a single allocation attempt may fail due to lack of available space.
+   *  The allocation attempt will try up to 'attempt_limit' times.
+   */
   KOKKOS_FUNCTION
-  void * allocate( size_t alloc_size ) const
-  {
-    void * p = 0;
-
-    // Only support allocations up to the superblock size.  Just return 0
-    // (failed allocation) for any size above this.
-    if ( alloc_size <= m_sb_size )
+  void * allocate( size_t alloc_size
+                 , int32_t attempt_limit = 1 ) const noexcept
     {
-      int block_size_id = get_block_size_index( alloc_size );
-      uint32_t blocks_per_sb = m_blocksize_info[block_size_id].m_blocks_per_sb;
-      uint32_t pages_per_sb = m_blocksize_info[block_size_id].m_pages_per_sb;
-
-#ifdef KOKKOS_IMPL_CUDA_CLANG_WORKAROUND
-      // Without this test it looks like pages_per_sb might come back wrong.
-      if ( pages_per_sb == 0 ) return NULL;
-#endif
+      void * p = 0 ;
 
-      unsigned word_size = blocks_per_sb > 32 ? 32 : blocks_per_sb;
-      unsigned word_mask = ( uint64_t(1) << word_size ) - 1;
+      const uint32_t block_size_lg2 = get_block_size_lg2( alloc_size );
 
-      // Instead of forcing an atomic read to guarantee the updated value,
-      // reading the old value is actually beneficial because more threads will
-      // attempt allocations on the old active superblock instead of waiting on
-      // the new active superblock.  This will help hide the latency of
-      // switching the active superblock.
-      uint32_t sb_id = volatile_load( &m_active(block_size_id) );
-
-      // If the active is locked, keep reading it atomically until the lock is
-      // released.
-      while ( sb_id == SUPERBLOCK_LOCK ) {
-        sb_id = atomic_fetch_or( &m_active(block_size_id), uint32_t(0) );
-      }
+      if ( block_size_lg2 <= m_max_block_size_lg2 ) {
 
-      load_fence();
+        // Allocation will fit within a superblock
+        // that has block sizes ( 1 << block_size_lg2 )
 
-      bool allocation_done = false;
+        const uint32_t block_count_lg2  = m_sb_size_lg2 - block_size_lg2 ;
+        const uint32_t block_state      = block_count_lg2 << state_shift ;
+        const uint32_t block_count      = 1u << block_count_lg2 ;
+        const uint32_t block_count_mask = block_count - 1 ;
 
-      while ( !allocation_done ) {
-        bool need_new_sb = false;
+        // Superblock hints for this block size:
+        //   hint_sb_id_ptr[0] is the dynamically changing hint
+        //   hint_sb_id_ptr[1] is the static start point
 
-        if ( sb_id != INVALID_SUPERBLOCK ) {
-          // Use the value from the clock register as the hash value.
-          uint64_t hash_val = get_clock_register();
-
-          // Get the starting position for this superblock's bits in the bitset.
-          uint32_t pos_base = sb_id << m_lg_max_sb_blocks;
-
-          // Mod the hash value to choose a page in the superblock.  The
-          // initial block searched is the first block of that page.
-          uint32_t pos_rel = uint32_t( hash_val & ( pages_per_sb - 1 ) ) << LG_BLOCKS_PER_PAGE;
-
-          // Get the absolute starting position for this superblock's bits in the bitset.
-          uint32_t pos = pos_base + pos_rel;
-
-          // Keep track of the number of pages searched.  Pages in the superblock are
-          // searched linearly from the starting page.  All pages in the superblock are
-          // searched until either a location is found, or it is proven empty.
-          uint32_t pages_searched = 0;
-
-          bool search_done = false;
-
-          while ( !search_done ) {
-            bool success = false;
-            unsigned prev_val = 0;
-
-            Kokkos::tie( success, prev_val ) = m_sb_blocks.set_any_in_word( pos, word_mask );
-
-            if ( !success ) {
-              if ( ++pages_searched >= pages_per_sb ) {
-                // Searched all the pages in this superblock.  Look for a new superblock.
-                //
-                // The previous method tried limiting the number of pages searched, but
-                // that caused a huge performance issue in CUDA where the outer loop
-                // executed massive numbers of times.  Threads weren't able to find a
-                // free location when the superblock wasn't full and were able to execute
-                // the outer loop many times before the superblock was switched for a new
-                // one.  Switching to an exhaustive search eliminated this possiblity and
-                // didn't slow anything down for the tests.
-                need_new_sb = true;
-                search_done = true;
-              }
-              else {
-                // Move to the next page making sure the new search position
-                // doesn't go past this superblock's bits.
-                pos += BLOCKS_PER_PAGE;
-                pos = ( pos < pos_base + blocks_per_sb ) ? pos : pos_base;
-              }
-            }
-            else {
-              // Reserved a memory location to allocate.
-              memory_fence();
+        volatile uint32_t * const hint_sb_id_ptr
+          = m_sb_state_array     /* memory pool state array */
+          + m_hint_offset        /* offset to hint portion of array */
+          + HINT_PER_BLOCK_SIZE  /* number of hints per block size */
+            * ( block_size_lg2 - m_min_block_size_lg2 ); /* block size id */
 
-              search_done = true;
-              allocation_done = true;
+        const int32_t sb_id_begin = int32_t( hint_sb_id_ptr[1] );
 
-              uint32_t lg_block_size = block_size_id + LG_MIN_BLOCK_SIZE;
+        // Fast query clock register 'tic' to pseudo-randomize
+        // the guess for which block within a superblock should
+        // be claimed.  If not available then a search occurs.
 
-              p = m_data + ( size_t(sb_id) << m_lg_sb_size ) +
-                  ( ( pos - pos_base ) << lg_block_size );
+        const uint32_t block_id_hint = block_count_mask &
+          (uint32_t)( Kokkos::Impl::clock_tic()
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
+          // Spread out potentially concurrent access
+          // by threads within a warp or thread block.
+          + ( threadIdx.x + blockDim.x * threadIdx.y )
+#endif
+          );
 
-              uint32_t used_bits = Kokkos::Impl::bit_count( prev_val );
+        int32_t sb_id = -1 ;
 
-              if ( used_bits == 0 ) {
-                // This page was empty.  Decrement the number of empty pages for
-                // the superblock.
-                atomic_decrement( &m_sb_header(sb_id).m_empty_pages );
-              }
-              else if ( used_bits == m_blocksize_info[block_size_id].m_page_full_level - 1 )
-              {
-                // This page is full.  Increment the number of full pages for
-                // the superblock.
-                uint32_t full_pages = atomic_fetch_add( &m_sb_header(sb_id).m_full_pages, 1 );
-
-                // This allocation made the superblock full, so a new one needs to be found.
-                if ( full_pages == m_blocksize_info[block_size_id].m_sb_full_level - 1 ) {
-                  need_new_sb = true;
-                }
-              }
-            }
-          }
-        }
-        else {
-          // This is the first allocation for this block size.  A superblock needs
-          // to be set as the active one.  If this point is reached any other time,
-          // it is an error.
-          need_new_sb = true;
-        }
+        volatile uint32_t * sb_state_array = 0 ;
 
-        if ( need_new_sb ) {
-          uint32_t new_sb_id = find_superblock( block_size_id, sb_id );
+        while ( attempt_limit ) {
 
-          if ( new_sb_id == sb_id ) {
-            allocation_done = true;
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_INFO
-            printf( "** No superblocks available. **\n" );
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-            fflush( stdout );
-#endif
-#endif
-          }
-          else {
-            sb_id = new_sb_id;
+          int32_t hint_sb_id = -1 ;
+
+          if ( sb_id < 0 ) {
+
+            sb_id = hint_sb_id = int32_t( *hint_sb_id_ptr );
+
+            sb_state_array = m_sb_state_array + ( sb_id * m_sb_state_size );
           }
-        }
-      }
-    }
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_INFO
-    else {
-      printf( "** Requested allocation size (%zu) larger than superblock size (%lu). **\n",
-              alloc_size, m_sb_size );
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-      fflush( stdout );
-#endif
-    }
-#endif
 
-    return p;
-  }
+          // Require:
+          //   0 <= sb_id
+          //   sb_state_array == m_sb_state_array + m_sb_state_size * sb_id
 
-  /// \brief Release allocated memory back to the pool.
-  /// \param alloc_ptr Pointer to chunk of memory previously allocated by
-  ///                  the allocator.
-  /// \param alloc_size Size of the allocated memory in number of bytes.
-  KOKKOS_FUNCTION
-  void deallocate( void * alloc_ptr, size_t alloc_size ) const
-  {
-    char * ap = static_cast<char *>( alloc_ptr );
-
-    // Only deallocate memory controlled by this pool.
-    if ( ap >= m_data && ap + alloc_size <= m_data + m_data_size ) {
-      // Get the superblock for the address.  This can be calculated by math on
-      // the address since the superblocks are stored contiguously in one memory
-      // chunk.
-      uint32_t sb_id = ( ap - m_data ) >> m_lg_sb_size;
-
-      // Get the starting position for this superblock's bits in the bitset.
-      uint32_t pos_base = sb_id << m_lg_max_sb_blocks;
-
-      // Get the relative position for this memory location's bit in the bitset.
-      uint32_t offset = ( ap - m_data ) - ( size_t(sb_id) << m_lg_sb_size );
-      uint32_t lg_block_size = m_sb_header(sb_id).m_lg_block_size;
-      uint32_t block_size_id = lg_block_size - LG_MIN_BLOCK_SIZE;
-      uint32_t pos_rel = offset >> lg_block_size;
-
-      bool success = false;
-      unsigned prev_val = 0;
-
-      memory_fence();
-
-      Kokkos::tie( success, prev_val ) = m_sb_blocks.fetch_word_reset( pos_base + pos_rel );
-
-      // If the memory location was previously deallocated, do nothing.
-      if ( success ) {
-        uint32_t page_fill_level = Kokkos::Impl::bit_count( prev_val );
-
-        if ( page_fill_level == 1 ) {
-          // This page is now empty.  Increment the number of empty pages for the
-          // superblock.
-          uint32_t empty_pages = atomic_fetch_add( &m_sb_header(sb_id).m_empty_pages, 1 );
-
-          if ( !volatile_load( &m_sb_header(sb_id).m_is_active ) &&
-               empty_pages == m_blocksize_info[block_size_id].m_pages_per_sb - 1 )
-          {
-            // This deallocation caused the superblock to be empty.  Change the
-            // superblock category from partially full to empty.
-            unsigned pos = block_size_id * m_ceil_num_sb + sb_id;
-
-            if ( m_partfull_sb.reset( pos ) ) {
-              // Reset the empty pages and block size for the superblock.
-              volatile_store( &m_sb_header(sb_id).m_empty_pages, uint32_t(0) );
-              volatile_store( &m_sb_header(sb_id).m_lg_block_size, uint32_t(0) );
+          if ( block_state == ( state_header_mask & *sb_state_array ) ) {
 
-              store_fence();
+            // This superblock state is assigned to this block size.
+            // Try to claim a bit.
 
-              m_empty_sb.set( sb_id );
-            }
-          }
-        }
-        else if ( page_fill_level == m_blocksize_info[block_size_id].m_page_full_level ) {
-          // This page is no longer full.  Decrement the number of full pages for
-          // the superblock.
-          uint32_t full_pages = atomic_fetch_sub( &m_sb_header(sb_id).m_full_pages, 1 );
-
-          if ( !volatile_load( &m_sb_header(sb_id).m_is_active ) &&
-               full_pages == m_blocksize_info[block_size_id].m_sb_full_level )
-          {
-            // This deallocation caused the number of full pages to decrease below
-            // the full threshold.  Change the superblock category from full to
-            // partially full.
-            unsigned pos = block_size_id * m_ceil_num_sb + sb_id;
-            m_partfull_sb.set( pos );
-          }
-        }
-      }
-    }
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINTERR
-    else {
-      printf( "\n** MemoryPool::deallocate() ADDRESS_OUT_OF_RANGE(0x%llx) **\n",
-              reinterpret_cast<uint64_t>( alloc_ptr ) );
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-      fflush( stdout );
-#endif
-    }
-#endif
-  }
+            const Kokkos::pair<int,int> result =
+              CB::acquire_bounded_lg2( sb_state_array
+                                     , block_count_lg2
+                                     , block_id_hint
+                                     , block_state
+                                     );
 
-  /// \brief Tests if the memory pool has no more memory available to allocate.
-  KOKKOS_INLINE_FUNCTION
-  bool is_empty() const
-  {
-    // The allocator is empty if all superblocks are full.  A superblock is
-    // full if it has >= 80% of its pages allocated.
-
-    // Look at all the superblocks.  If one is not full, then the allocator
-    // isn't empty.
-    for ( size_t i = 0; i < m_num_sb; ++i ) {
-      uint32_t lg_block_size = m_sb_header(i).m_lg_block_size;
+            // If result.first < 0 then failed to acquire
+            // due to either full or buffer was wrong state.
+            // Could be wrong state if a deallocation raced the
+            // superblock to empty before the acquire could succeed.
 
-      // A superblock only has a block size of 0 when it is empty.
-      if ( lg_block_size == 0 ) return false;
+            if ( 0 <= result.first ) { // acquired a bit
 
-      uint32_t block_size_id = lg_block_size - LG_MIN_BLOCK_SIZE;
-      uint32_t full_pages = volatile_load( &m_sb_header(i).m_full_pages );
+              // Set the allocated block pointer
 
-      if ( full_pages < m_blocksize_info[block_size_id].m_sb_full_level ) return false;
-    }
+              p = ((char*)( m_sb_state_array + m_data_offset ))
+                + ( uint32_t(sb_id) << m_sb_size_lg2 ) // superblock memory
+                + ( result.first    << block_size_lg2 ); // block memory
 
-    // All the superblocks were full.  The allocator is empty.
-    return true;
-  }
-
-  // The following functions are used for debugging.
-  void print_status() const
-  {
-    printf( "\n" );
-
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_SUPERBLOCK_INFO
-    typename SBHeaderView::HostMirror host_sb_header = create_mirror_view( m_sb_header );
-    deep_copy( host_sb_header, m_sb_header );
+              break ; // Success
+            }
 
-    UInt32View num_allocated_blocks( "Allocated Blocks", m_num_sb );
+// printf("  acquire block_count_lg2(%d) block_state(0x%x) sb_id(%d) result(%d,%d)\n" , block_count_lg2 , block_state , sb_id , result.first , result.second );
 
-    // Count the number of allocated blocks per superblock.
-    {
-      MempoolImpl::count_allocated_blocks< UInt32View, SBHeaderView, MempoolBitset >
-        mch( m_num_sb, num_allocated_blocks, m_sb_header,
-             m_sb_blocks, m_sb_size, m_lg_max_sb_blocks );
-    }
+          }
+          //------------------------------------------------------------------
+          //  Arrive here if failed to acquire a block.
+          //  Must find a new superblock.
 
-    typename UInt32View::HostMirror host_num_allocated_blocks =
-      create_mirror_view( num_allocated_blocks );
-    deep_copy( host_num_allocated_blocks, num_allocated_blocks );
-
-    // Print header info of all superblocks.
-    printf( "SB_ID    SIZE    ACTIVE    EMPTY_PAGES    FULL_PAGES    USED_BLOCKS\n" );
-    for ( size_t i = 0; i < m_num_sb; ++i ) {
-      printf( "%5zu    %4u    %6d    %11u    %10u     %10u\n", i,
-              host_sb_header(i).m_lg_block_size, host_sb_header(i).m_is_active,
-              host_sb_header(i).m_empty_pages, host_sb_header(i).m_full_pages,
-              host_num_allocated_blocks(i) );
-    }
+          //  Start searching at designated index for this block size.
+          //  Look for a partially full superblock of this block size.
+          //  Look for an empty superblock just in case cannot find partfull.
 
-    printf( "\n" );
-#endif
+          sb_id = -1 ;
 
-    UInt32View page_histogram( "Page Histogram", 33 );
+          int32_t sb_id_empty = -1 ;
 
-    // Get a View version of the blocksize info.
-    typedef View< BlockSizeHeader *, device_type >  BSHeaderView;
-    BSHeaderView blocksize_info( "BlockSize Headers", MAX_BLOCK_SIZES );
+          sb_state_array = m_sb_state_array + sb_id_begin * m_sb_state_size ;
 
-    Kokkos::Impl::DeepCopy< backend_memory_space, Kokkos::HostSpace >
-      dc( blocksize_info.ptr_on_device(), m_blocksize_info,
-          sizeof(BlockSizeHeader) * m_num_block_size );
+          for ( int32_t i = 0 , id = sb_id_begin ; i < m_sb_count ; ++i ) {
 
-    Kokkos::pair< double, uint32_t > result = Kokkos::pair< double, uint32_t >( 0.0, 0 );
+            //  Query state of the candidate superblock.
+            //  Note that the state may change at any moment
+            //  as concurrent allocations and deallocations occur.
+            
+            const uint32_t state = *sb_state_array ;
+            const uint32_t used  = state & state_used_mask ;
 
-    // Create the page histogram.
-    {
-      MempoolImpl::create_histogram< UInt32View, BSHeaderView, SBHeaderView, MempoolBitset >
-        mch( 0, m_num_sb, page_histogram, blocksize_info, m_sb_header, m_sb_blocks,
-             m_lg_max_sb_blocks, LG_MIN_BLOCK_SIZE, BLOCKS_PER_PAGE, result );
-    }
+            if ( block_state == ( state & state_header_mask ) ) {
 
-    typename UInt32View::HostMirror host_page_histogram = create_mirror_view( page_histogram );
-    deep_copy( host_page_histogram, page_histogram );
+              //  Superblock is assigned to this block size
 
-    // Find the used and total pages and blocks.
-    uint32_t used_pages = 0;
-    uint32_t used_blocks = 0;
-    for ( uint32_t i = 1; i < 33; ++i ) {
-      used_pages += host_page_histogram(i);
-      used_blocks += i * host_page_histogram(i);
-    }
-    uint32_t total_pages = used_pages + host_page_histogram(0);
+              if ( used < block_count ) { 
 
-    unsigned num_empty_sb = m_empty_sb.count();
-    unsigned num_non_empty_sb = m_num_sb - num_empty_sb;
-    unsigned num_partfull_sb = m_partfull_sb.count();
-
-    uint32_t total_blocks = result.second;
-    double ave_sb_full = num_non_empty_sb == 0 ? 0.0 : result.first / num_non_empty_sb;
-    double percent_used_sb = double( m_num_sb - num_empty_sb ) / m_num_sb;
-    double percent_used_pages = total_pages == 0 ? 0.0 : double(used_pages) / total_pages;
-    double percent_used_blocks = total_blocks == 0 ? 0.0 : double(used_blocks) / total_blocks;
-
-    // Count active superblocks.
-    typename UInt32View::HostMirror host_active = create_mirror_view( m_active );
-    deep_copy( host_active, m_active );
-
-    unsigned num_active_sb = 0;
-    for ( size_t i = 0; i < m_num_block_size; ++i ) {
-      num_active_sb += host_active(i) != INVALID_SUPERBLOCK;
-    }
+                // There is room to allocate one block
 
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_ACTIVE_SUPERBLOCKS
-    // Print active superblocks.
-    printf( "BS_ID      SB_ID\n" );
-    for ( size_t i = 0; i < m_num_block_size; ++i ) {
-      uint32_t sb_id = host_active(i);
+                sb_id = id ;
 
-      if ( sb_id == INVALID_SUPERBLOCK ) {
-        printf( "%5zu          I\n", i );
-      }
-      else if ( sb_id == SUPERBLOCK_LOCK ) {
-        printf( "%5zu          L\n", i );
-      }
-      else {
-        printf( "%5zu    %7u\n", i, sb_id );
-      }
-    }
-    printf( "\n" );
-    fflush( stdout );
-#endif
+                if ( used + 1 < block_count ) {
 
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_PAGE_INFO
-    // Print the summary page histogram.
-    printf( "USED_BLOCKS    PAGE_COUNT\n" );
-    for ( uint32_t i = 0; i < 33; ++i ) {
-      printf( "%10u    %10u\n", i, host_page_histogram[i] );
-    }
-    printf( "\n" );
-#endif
+                  // There is room to allocate more than one block
 
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_INDIVIDUAL_PAGE_INFO
-    // Print the page histogram for a few individual superblocks.
-//    const uint32_t num_sb_id = 2;
-//    uint32_t sb_id[num_sb_id] = { 0, 10 };
-    const uint32_t num_sb_id = 1;
-    uint32_t sb_id[num_sb_id] = { 0 };
-
-    for ( uint32_t i = 0; i < num_sb_id; ++i ) {
-      deep_copy( page_histogram, 0 );
-
-      {
-        MempoolImpl::create_histogram< UInt32View, BSHeaderView, SBHeaderView, MempoolBitset >
-          mch( sb_id[i], sb_id[i] + 1, page_histogram, blocksize_info, m_sb_header,
-               m_sb_blocks, m_lg_max_sb_blocks, LG_MIN_BLOCK_SIZE, BLOCKS_PER_PAGE, result );
-      }
+                  Kokkos::atomic_compare_exchange
+                    ( hint_sb_id_ptr , uint32_t(hint_sb_id) , uint32_t(sb_id) );
+                }
 
-      deep_copy( host_page_histogram, page_histogram );
+                break ;
+              }
+            }
+            else if ( ( used == 0 ) && ( sb_id_empty == -1 ) ) {
 
-      printf( "SB_ID    USED_BLOCKS    PAGE_COUNT\n" );
-      for ( uint32_t j = 0; j < 33; ++j ) {
-        printf( "%5u    %10u    %10u\n", sb_id[i], j, host_page_histogram[j] );
-      }
-      printf( "\n" );
-    }
+              // Superblock is not assigned to this block size
+              // and is the first empty superblock encountered.
+              // Save this id to use if a partfull superblock is not found.
 
-/*
-    // Print the blocks used for each page of a few individual superblocks.
-    for ( uint32_t i = 0; i < num_sb_id; ++i ) {
-      uint32_t lg_block_size = host_sb_header(sb_id[i]).m_lg_block_size;
-
-      if ( lg_block_size != 0 ) {
-        printf( "SB_ID    BLOCK ID    USED_BLOCKS\n" );
-
-        uint32_t block_size_id = lg_block_size - LG_MIN_BLOCK_SIZE;
-        uint32_t pages_per_sb = m_blocksize_info[block_size_id].m_pages_per_sb;
-
-        for ( uint32_t j = 0; j < pages_per_sb; ++j ) {
-          unsigned start_pos = ( sb_id[i] << m_lg_max_sb_blocks ) + j * BLOCKS_PER_PAGE;
-          unsigned end_pos = start_pos + BLOCKS_PER_PAGE;
-          uint32_t num_allocated_blocks = 0;
+              sb_id_empty = id ;
+            }
 
-          for ( unsigned k = start_pos; k < end_pos; ++k ) {
-            num_allocated_blocks += m_sb_blocks.test( k );
+            if ( ++id < m_sb_count ) {
+              sb_state_array += m_sb_state_size ;
+            }
+            else {
+              id = 0 ;
+              sb_state_array = m_sb_state_array ;
+            }
           }
 
-          printf( "%5u    %8u    %11u\n", sb_id[i], j, num_allocated_blocks );
-        }
+// printf("  search m_sb_count(%d) sb_id(%d) sb_id_empty(%d)\n" , m_sb_count , sb_id , sb_id_empty );
 
-        printf( "\n" );
-      }
-    }
-*/
-#endif
+          if ( sb_id < 0 ) {
 
-    printf( "   Used blocks: %10u / %10u = %10.6lf\n", used_blocks, total_blocks,
-            percent_used_blocks );
-    printf( "    Used pages: %10u / %10u = %10.6lf\n", used_pages, total_pages,
-            percent_used_pages );
-    printf( "       Used SB: %10zu / %10zu = %10.6lf\n", m_num_sb - num_empty_sb, m_num_sb,
-            percent_used_sb );
-    printf( "     Active SB: %10u\n", num_active_sb );
-    printf( "      Empty SB: %10u\n", num_empty_sb );
-    printf( "   Partfull SB: %10u\n", num_partfull_sb );
-    printf( "       Full SB: %10lu\n",
-            m_num_sb - num_active_sb - num_empty_sb - num_partfull_sb );
-    printf( "Ave. SB Full %%: %10.6lf\n", ave_sb_full );
-    printf( "\n" );
-    fflush( stdout );
+            //  Did not find a partfull superblock for this block size.
 
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-    fflush( stdout );
-#endif
-  }
+            if ( 0 <= sb_id_empty ) {
 
-  KOKKOS_INLINE_FUNCTION
-  size_t get_min_block_size() const { return MIN_BLOCK_SIZE; }
+              //  Found first empty superblock following designated superblock
+              //  Attempt to claim it for this block size.
+              //  If the claim fails assume that another thread claimed it
+              //  for this block size and try to use it anyway,
+              //  but do not update hint.
 
-  KOKKOS_INLINE_FUNCTION
-  size_t get_mem_size() const { return m_data_size; }
+              sb_id = sb_id_empty ;
 
-private:
-  /// \brief Returns the index into the active array for the given size.
-  ///
-  /// Computes log2 of the largest power of two >= the given size
-  /// ( ie ceil( log2(size) ) ) shifted by LG_MIN_BLOCK_SIZE.
-  KOKKOS_FORCEINLINE_FUNCTION
-  int get_block_size_index( const size_t size ) const
-  {
-    // We know the size fits in a 32 bit unsigned because the size of a
-    // superblock is limited to 2^31, so casting to an unsigned is safe.
-
-    // Find the most significant nonzero bit.
-    uint32_t first_nonzero_bit =
-      Kokkos::Impl::bit_scan_reverse( static_cast<unsigned>( size ) );
-
-    // If size is an integral power of 2, ceil( log2(size) ) is equal to the
-    // most significant nonzero bit.  Otherwise, you need to add 1.  Since the
-    // minimum block size is MIN_BLOCK_SIZE, make sure ceil( log2(size) ) is at
-    // least LG_MIN_BLOCK_SIZE.
-    uint32_t lg2_size = first_nonzero_bit + !Kokkos::Impl::is_integral_power_of_two( size );
-    lg2_size = lg2_size > LG_MIN_BLOCK_SIZE ? lg2_size : LG_MIN_BLOCK_SIZE;
-
-    // Return ceil( log2(size) ) shifted so that the value for MIN_BLOCK_SIZE
-    // is 0.
-    return lg2_size - LG_MIN_BLOCK_SIZE;
-  }
-
-  /// \brief Finds a superblock with free space to become a new active superblock.
-  ///
-  /// If this function is called, the current active superblock needs to be replaced
-  /// because it is full.  Initially, only the thread that sets the active superblock
-  /// to full calls this function.  Other threads can still allocate from the "full"
-  /// active superblock because a full superblock still has locations available.  If
-  /// a thread tries to allocate from the active superblock when it has no free
-  /// locations, then that thread will call this function, too, and spin on a lock
-  /// waiting until the active superblock has been replaced.
-  KOKKOS_FUNCTION
-  uint32_t find_superblock( int block_size_id, uint32_t old_sb ) const
-  {
-    // Try to grab the lock on the head.
-    uint32_t lock_sb =
-      Kokkos::atomic_compare_exchange( &m_active(block_size_id), old_sb, SUPERBLOCK_LOCK );
-
-    load_fence();
-
-    // Initialize the new superblock to be the previous one so the previous
-    // superblock is returned if a new superblock can't be found.
-    uint32_t new_sb = lock_sb;
-
-    if ( lock_sb == old_sb ) {
-      // This thread has the lock.
-
-      // 1. Look for a partially filled superblock that is of the right block
-      //    size.
-
-      size_t max_tries = m_ceil_num_sb >> LG_BLOCKS_PER_PAGE;
-      size_t tries = 0;
-      bool search_done = false;
-
-      // Set the starting search position to the beginning of this block
-      // size's bitset.
-      unsigned pos = block_size_id * m_ceil_num_sb;
-
-      while ( !search_done ) {
-        bool success = false;
-        unsigned prev_val = 0;
-
-        Kokkos::tie( success, prev_val ) = m_partfull_sb.reset_any_in_word( pos );
-
-        if ( !success ) {
-          if ( ++tries >= max_tries ) {
-            // Exceeded number of words for this block size's bitset.
-            search_done = true;
-          }
-          else {
-            pos += BLOCKS_PER_PAGE;
-          }
-        }
-        else {
-          // Found a superblock.
+              sb_state_array = m_sb_state_array + ( sb_id * m_sb_state_size );
 
-          // It is possible that the newly found superblock is the same as the
-          // old superblock.  In this case putting the old value back in yields
-          // correct behavior.  This could happen as follows.  This thread
-          // grabs the lock and transitions the superblock to the full state.
-          // Before it searches for a new superblock, other threads perform
-          // enough deallocations to transition the superblock to the partially
-          // full state.  This thread then searches for a partially full
-          // superblock and finds the one it removed.  There's potential for
-          // this to cause a performance issue if the same superblock keeps
-          // being removed and added due to the right mix and ordering of
-          // allocations and deallocations.
-          search_done = true;
-          new_sb = pos - block_size_id * m_ceil_num_sb;
-
-          // Set the head status for the superblock.
-          volatile_store( &m_sb_header(new_sb).m_is_active, uint32_t(true) );
-
-          // If there was a previous active superblock, mark it as not active.
-          // It is now in the full category and as such isn't tracked.
-          if ( lock_sb != INVALID_SUPERBLOCK ) {
-            volatile_store( &m_sb_header(lock_sb).m_is_active, uint32_t(false) );
-          }
+              //  If successfully changed assignment of empty superblock 'sb_id'
+              //  to this block_size then update the hint.
 
-          store_fence();
-        }
-      }
+              const uint32_t state_empty = state_header_mask & *sb_state_array ;
+
+              if ( state_empty ==
+                     Kokkos::atomic_compare_exchange
+                       (sb_state_array,state_empty,block_state) ) {
 
-      // 2. Look for an empty superblock.
-      if ( new_sb == lock_sb ) {
-        tries = 0;
-        search_done = false;
-
-        // Set the starting search position to the beginning of this block
-        // size's bitset.
-        pos = 0;
-
-        while ( !search_done ) {
-          bool success = false;
-          unsigned prev_val = 0;
-
-          Kokkos::tie( success, prev_val ) = m_empty_sb.reset_any_in_word( pos );
-
-          if ( !success ) {
-            if ( ++tries >= max_tries ) {
-              // Exceeded number of words for this block size's bitset.
-              search_done = true;
+                // If this thread claimed the block then update the hint
+
+                Kokkos::atomic_compare_exchange
+                  ( hint_sb_id_ptr , uint32_t(hint_sb_id) , uint32_t(sb_id) );
+              }
             }
             else {
-              pos += BLOCKS_PER_PAGE;
+              // Did not find a potentially usable superblock
+              --attempt_limit ;
             }
           }
-          else {
-            // Found a superblock.
+        } // end allocation attempt loop
 
-            // It is possible that the newly found superblock is the same as
-            // the old superblock.  In this case putting the old value back in
-            // yields correct behavior.  This could happen as follows.  This
-            // thread grabs the lock and transitions the superblock to the full
-            // state.  Before it searches for a new superblock, other threads
-            // perform enough deallocations to transition the superblock to the
-            // partially full state and then the empty state.  This thread then
-            // searches for a partially full superblock and none exist.  This
-            // thread then searches for an empty superblock and finds the one
-            // it removed.  The likelihood of this happening is so remote that
-            // the potential for this to cause a performance issue is
-            // infinitesimal.
-            search_done = true;
-            new_sb = pos;
-
-            // Set the empty pages, block size, and head status for the
-            // superblock.
-            volatile_store( &m_sb_header(new_sb).m_empty_pages,
-                            m_blocksize_info[block_size_id].m_pages_per_sb );
-            volatile_store( &m_sb_header(new_sb).m_lg_block_size,
-                            block_size_id + LG_MIN_BLOCK_SIZE );
-            volatile_store( &m_sb_header(new_sb).m_is_active, uint32_t(true) );
-
-            // If there was a previous active superblock, mark it as not active.
-            // It is now in the full category and as such isn't tracked.
-            if ( lock_sb != INVALID_SUPERBLOCK ) {
-              volatile_store( &m_sb_header(lock_sb).m_is_active, uint32_t(false) );
-            }
-
-            store_fence();
-          }
-        }
+        //--------------------------------------------------------------------
       }
-
-      // Write the new active superblock to release the lock.
-      atomic_exchange( &m_active(block_size_id), new_sb );
-    }
-    else {
-      // Either another thread has the lock and is switching the active
-      // superblock for this block size or another thread has already changed
-      // the active superblock since this thread read its value.  Keep
-      // atomically reading the active superblock until it isn't locked to get
-      // the new active superblock.
-      do {
-        new_sb = atomic_fetch_or( &m_active(block_size_id), uint32_t(0) );
-      } while ( new_sb == SUPERBLOCK_LOCK );
-
-      load_fence();
-
-      // Assertions:
-      //   1. An invalid superblock should never be found here.
-      //   2. If the new superblock is the same as the previous superblock, the
-      //      allocator is empty.
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINTERR
-      if ( new_sb == INVALID_SUPERBLOCK ) {
-        printf( "\n** MemoryPool::find_superblock() FOUND_INACTIVE_SUPERBLOCK **\n" );
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        fflush( stdout );
-#endif
-        Kokkos::abort( "" );
+      else {
+        Kokkos::abort("Kokkos MemoryPool allocation request exceeded specified maximum allocation size");
       }
-#endif
+
+      return p ;
     }
+  // end allocate
+  //--------------------------------------------------------------------------
 
-    return new_sb;
-  }
+  /**\brief  Return an allocated block of memory to the pool.
+   *
+   *  Requires: p is return value from allocate( alloc_size );
+   *
+   *  For now the alloc_size is ignored.
+   */
+  KOKKOS_INLINE_FUNCTION
+  void deallocate( void * p , size_t /* alloc_size */ ) const noexcept
+    {
+      // Determine which superblock and block
+      const ptrdiff_t d =
+        ((char*)p) - ((char*)( m_sb_state_array + m_data_offset ));
 
-  /// Returns 64 bits from a clock register.
-  KOKKOS_FORCEINLINE_FUNCTION
-  uint64_t get_clock_register(void) const
-  {
-#if defined( __CUDA_ARCH__ )
-    // Return value of 64-bit hi-res clock register.
-    return clock64();
-#elif defined( __i386__ ) || defined( __x86_64 )
-    // Return value of 64-bit hi-res clock register.
-    unsigned a = 0, d = 0;
-
-    __asm__ volatile( "rdtsc" : "=a" (a), "=d" (d) );
-
-    return ( (uint64_t) a ) | ( ( (uint64_t) d ) << 32 );
-#elif defined( __powerpc )   || defined( __powerpc__ ) || defined( __powerpc64__ ) || \
-      defined( __POWERPC__ ) || defined( __ppc__ )     || defined( __ppc64__ )
-  unsigned int cycles = 0;
-
-  asm volatile( "mftb %0" : "=r" (cycles) );
-
-  return (uint64_t) cycles;
-#else
-    const uint64_t ticks =
-      std::chrono::high_resolution_clock::now().time_since_epoch().count();
+      // Verify contained within the memory pool's superblocks:
+      const int ok_contains =
+        ( 0 <= d ) && ( size_t(d) < ( size_t(m_sb_count) << m_sb_size_lg2 ) );
 
-    return ticks;
-#endif
-  }
-};
+      int ok_block_aligned = 0 ;
+      int ok_dealloc_once  = 0 ;
 
-} // namespace Experimental
-} // namespace Kokkos
+      if ( ok_contains ) {
 
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINTERR
-#undef KOKKOS_ENABLE_MEMPOOL_PRINTERR
-#endif
+        const int sb_id = d >> m_sb_size_lg2 ;
 
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_INFO
-#undef KOKKOS_ENABLE_MEMPOOL_PRINT_INFO
-#endif
+        // State array for the superblock.
+        volatile uint32_t * const sb_state_array =
+          m_sb_state_array + ( sb_id * m_sb_state_size );
 
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_BLOCKSIZE_INFO
-#undef KOKKOS_ENABLE_MEMPOOL_PRINT_BLOCKSIZE_INFO
-#endif
+        const uint32_t block_state    = (*sb_state_array) & state_header_mask ;
+        const uint32_t block_size_lg2 =
+          m_sb_size_lg2 - ( block_state >> state_shift );
 
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_SUPERBLOCK_INFO
-#undef KOKKOS_ENABLE_MEMPOOL_PRINT_SUPERBLOCK_INFO
-#endif
+        ok_block_aligned = 0 == ( d & ( ( 1 << block_size_lg2 ) - 1 ) );
 
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_PAGE_INFO
-#undef KOKKOS_ENABLE_MEMPOOL_PRINT_PAGE_INFO
-#endif
+        if ( ok_block_aligned ) {
 
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_INDIVIDUAL_PAGE_INFO
-#undef KOKKOS_ENABLE_MEMPOOL_PRINT_INDIVIDUAL_PAGE_INFO
+          // Map address to block's bit
+          // mask into superblock and then shift down for block index
+
+          const uint32_t bit =
+            ( d & ( ptrdiff_t( 1 << m_sb_size_lg2 ) - 1 ) ) >> block_size_lg2 ;
+
+          const int result =
+            CB::release( sb_state_array , bit , block_state );
+
+          ok_dealloc_once = 0 <= result ;
+
+// printf("  deallocate from sb_id(%d) result(%d) bit(%d) state(0x%x)\n"
+//       , sb_id
+//       , result
+//       , uint32_t(d >> block_size_lg2)
+//       , *sb_state_array );
+
+        }
+      }
+
+      if ( ! ok_contains || ! ok_block_aligned || ! ok_dealloc_once ) {
+#if 0
+        printf("Kokkos MemoryPool deallocate(0x%lx) contains(%d) block_aligned(%d) dealloc_once(%d)\n",(uintptr_t)p,ok_contains,ok_block_aligned,ok_dealloc_once);
 #endif
+        Kokkos::abort("Kokkos MemoryPool::deallocate given erroneous pointer");
+      }
+    }
+  // end deallocate
+  //--------------------------------------------------------------------------
+};
+
+} // namespace Kokkos 
+
+#endif /* #ifndef KOKKOS_MEMORYPOOL_HPP */
 
-#endif // KOKKOS_MEMORYPOOL_HPP
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_NumericTraits.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_NumericTraits.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_NumericTraits.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_NumericTraits.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,217 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_NUMERICTRAITS_HPP
+#define KOKKOS_NUMERICTRAITS_HPP
+
+#include<climits>
+#include<cfloat>
+
+namespace Kokkos {
+
+template<class T>
+struct reduction_identity; /*{
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static T sum() { return T(); }  // 0
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static T prod()  // 1
+    { static_assert( false, "Missing specialization of Kokkos::reduction_identity for custom prod reduction type"); return T(); }
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static T max()   // minimum value
+    { static_assert( false, "Missing specialization of Kokkos::reduction_identity for custom max reduction type"); return T(); }
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static T min()   // maximum value
+    { static_assert( false, "Missing specialization of Kokkos::reduction_identity for custom min reduction type"); return T(); }
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static T bor()   // 0, only for integer type
+    { static_assert( false, "Missing specialization of Kokkos::reduction_identity for custom bor reduction type"); return T(); }
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static T band()  // !0, only for integer type
+    { static_assert( false, "Missing specialization of Kokkos::reduction_identity for custom band reduction type"); return T(); }
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static T lor()   // 0, only for integer type
+    { static_assert( false, "Missing specialization of Kokkos::reduction_identity for custom lor reduction type"); return T(); }
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static T land()  // !0, only for integer type
+    { static_assert( false, "Missing specialization of Kokkos::reduction_identity for custom land reduction type"); return T(); }
+};*/
+
+template<>
+struct reduction_identity<signed char> {
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char sum()  {return static_cast<signed char>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char prod() {return static_cast<signed char>(1);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char max()  {return SCHAR_MIN;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char min()  {return SCHAR_MAX;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char bor()  {return static_cast<signed char>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char band() {return ~static_cast<signed char>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char lor()  {return static_cast<signed char>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char land() {return static_cast<signed char>(1);}
+};
+
+template<>
+struct reduction_identity<short> {
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static short sum()  {return static_cast<short>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static short prod() {return static_cast<short>(1);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static short max()  {return SHRT_MIN;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static short min()  {return SHRT_MAX;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static short bor()  {return static_cast<short>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static short band() {return ~static_cast<short>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static short lor()  {return static_cast<short>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static short land() {return static_cast<short>(1);}
+};
+
+template<>
+struct reduction_identity<int> {
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static int sum()  {return static_cast<int>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static int prod() {return static_cast<int>(1);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static int max()  {return INT_MIN;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static int min()  {return INT_MAX;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static int bor()  {return static_cast<int>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static int band() {return ~static_cast<int>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static int lor()  {return static_cast<int>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static int land() {return static_cast<int>(1);}
+};
+
+template<>
+struct reduction_identity<long> {
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long sum()  {return static_cast<long>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long prod() {return static_cast<long>(1);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long max()  {return LLONG_MIN;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long min()  {return LLONG_MAX;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long bor()  {return static_cast<long>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long band() {return ~static_cast<long>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long lor()  {return static_cast<long>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long land() {return static_cast<long>(1);}
+};
+
+template<>
+struct reduction_identity<long long> {
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long long sum()  {return static_cast<long long>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long long prod() {return static_cast<long long>(1);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long long max()  {return LLONG_MIN;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long long min()  {return LLONG_MAX;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long long bor()  {return static_cast<long long>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long long band() {return ~static_cast<long long>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long long lor()  {return static_cast<long long>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long long land() {return static_cast<long long>(1);}
+};
+
+template<>
+struct reduction_identity<unsigned char> {
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char sum()  {return static_cast<unsigned char>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char prod() {return static_cast<unsigned char>(1);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char max()  {return static_cast<unsigned char>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char min()  {return UCHAR_MAX;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char bor()  {return static_cast<unsigned char>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char band() {return ~static_cast<unsigned char>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char lor()  {return static_cast<unsigned char>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char land() {return static_cast<unsigned char>(1);}
+};
+
+template<>
+struct reduction_identity<unsigned short> {
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short sum()  {return static_cast<unsigned short>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short prod() {return static_cast<unsigned short>(1);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short max()  {return static_cast<unsigned short>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short min()  {return USHRT_MAX;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short bor()  {return static_cast<unsigned short>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short band() {return ~static_cast<unsigned short>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short lor()  {return static_cast<unsigned short>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short land() {return static_cast<unsigned short>(1);}
+};
+
+template<>
+struct reduction_identity<unsigned int> {
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int sum()  {return static_cast<unsigned int>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int prod() {return static_cast<unsigned int>(1);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int max()  {return static_cast<unsigned int>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int min()  {return UINT_MAX;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int bor()  {return static_cast<unsigned int>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int band() {return ~static_cast<unsigned int>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int lor()  {return static_cast<unsigned int>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int land() {return static_cast<unsigned int>(1);}
+};
+
+template<>
+struct reduction_identity<unsigned long> {
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long sum()  {return static_cast<unsigned long>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long prod() {return static_cast<unsigned long>(1);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long max()  {return static_cast<unsigned long>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long min()  {return ULONG_MAX;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long bor()  {return static_cast<unsigned long>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long band() {return ~static_cast<unsigned long>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long lor()  {return static_cast<unsigned long>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long land() {return static_cast<unsigned long>(1);}
+};
+
+template<>
+struct reduction_identity<unsigned long long> {
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long sum()  {return static_cast<unsigned long long>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long prod() {return static_cast<unsigned long long>(1);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long max()  {return static_cast<unsigned long long>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long min()  {return ULLONG_MAX;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long bor()  {return static_cast<unsigned long long>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long band() {return ~static_cast<unsigned long long>(0x0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long lor()  {return static_cast<unsigned long long>(0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long land() {return static_cast<unsigned long long>(1);}
+};
+
+template<>
+struct reduction_identity<float> {
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static float sum()  {return static_cast<float>(0.0f);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static float prod() {return static_cast<float>(1.0f);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static float max()  {return FLT_MIN;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static float min()  {return FLT_MAX;}
+};
+
+template<>
+struct reduction_identity<double> {
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static double sum()  {return static_cast<double>(0.0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static double prod() {return static_cast<double>(1.0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static double max()  {return DBL_MIN;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static double min()  {return DBL_MAX;}
+};
+
+template<>
+struct reduction_identity<long double> {
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long double sum()  {return static_cast<long double>(0.0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long double prod() {return static_cast<long double>(1.0);}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long double max()  {return LDBL_MIN;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long double min()  {return LDBL_MAX;}
+};
+
+}
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_OpenMP.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_OpenMP.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_OpenMP.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_OpenMP.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,22 +44,23 @@
 #ifndef KOKKOS_OPENMP_HPP
 #define KOKKOS_OPENMP_HPP
 
-#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_OPENMP)
 
-#if defined( KOKKOS_ENABLE_OPENMP) && !defined(_OPENMP)
+#if !defined(_OPENMP)
 #error "You enabled Kokkos OpenMP support without enabling OpenMP in the compiler!"
 #endif
 
-#if defined( KOKKOS_ENABLE_OPENMP ) && defined( _OPENMP )
-
-#include <omp.h>
+#include <Kokkos_Core_fwd.hpp>
 
 #include <cstddef>
 #include <iosfwd>
 #include <Kokkos_HostSpace.hpp>
+
 #ifdef KOKKOS_ENABLE_HBWSPACE
 #include <Kokkos_HBWSpace.hpp>
 #endif
+
 #include <Kokkos_ScratchSpace.hpp>
 #include <Kokkos_Parallel.hpp>
 #include <Kokkos_TaskScheduler.hpp>
@@ -79,26 +80,26 @@
   //@{
 
   //! Tag this class as a kokkos execution space
-  typedef OpenMP                execution_space ;
+  using execution_space = OpenMP;
   #ifdef KOKKOS_ENABLE_HBWSPACE
-  typedef Experimental::HBWSpace memory_space ;
+  using memory_space = Experimental::HBWSpace;
   #else
-  typedef HostSpace             memory_space ;
+  using memory_space = HostSpace;
   #endif
   //! This execution space preferred device_type
-  typedef Kokkos::Device<execution_space,memory_space> device_type;
+  using device_type = Kokkos::Device<execution_space,memory_space>;
 
-  typedef LayoutRight           array_layout ;
-  typedef memory_space::size_type  size_type ;
+  using array_layout = LayoutRight;
+  using size_type = memory_space::size_type;
 
-  typedef ScratchMemorySpace< OpenMP > scratch_memory_space ;
+  using scratch_memory_space = ScratchMemorySpace< OpenMP >;
 
   //@}
   //------------------------------------
   //! \name Functions that all Kokkos execution spaces must implement.
   //@{
 
-  inline static bool in_parallel() { return omp_in_parallel(); }
+  inline static bool in_parallel();
 
   /** \brief  Set the device in a "sleep" state. A noop for OpenMP.  */
   static bool sleep();
@@ -153,6 +154,8 @@
 
   KOKKOS_INLINE_FUNCTION static
   unsigned hardware_thread_id() { return thread_pool_rank(); }
+
+  static const char* name();
 };
 
 } // namespace Kokkos
@@ -164,7 +167,7 @@
 namespace Impl {
 
 template<>
-struct MemorySpaceAccess 
+struct MemorySpaceAccess
   < Kokkos::OpenMP::memory_space
   , Kokkos::OpenMP::scratch_memory_space
   >
@@ -191,7 +194,7 @@
 /*--------------------------------------------------------------------------*/
 /*--------------------------------------------------------------------------*/
 
-#include <OpenMP/Kokkos_OpenMPexec.hpp>
+#include <OpenMP/Kokkos_OpenMP_Exec.hpp>
 #include <OpenMP/Kokkos_OpenMP_Parallel.hpp>
 #include <OpenMP/Kokkos_OpenMP_Task.hpp>
 
@@ -201,4 +204,3 @@
 #endif /* #if defined( KOKKOS_ENABLE_OPENMP ) && defined( _OPENMP ) */
 #endif /* #ifndef KOKKOS_OPENMP_HPP */
 
-
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,186 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMPTARGET_HPP
+#define KOKKOS_OPENMPTARGET_HPP
+
+#include <Kokkos_Core_fwd.hpp>
+
+#if defined( KOKKOS_ENABLE_OPENMPTARGET ) && defined( _OPENMP )
+
+#include <omp.h>
+
+#include <cstddef>
+#include <iosfwd>
+#include <Kokkos_OpenMPTargetSpace.hpp>
+#include <Kokkos_ScratchSpace.hpp>
+#include <Kokkos_Parallel.hpp>
+#include <Kokkos_TaskPolicy.hpp>
+#include <Kokkos_Layout.hpp>
+#include <impl/Kokkos_Tags.hpp>
+
+#include <KokkosExp_MDRangePolicy.hpp>
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Experimental {
+/// \class OpenMPTarget
+/// \brief Kokkos device for multicore processors in the host memory space.
+class OpenMPTarget {
+public:
+  //------------------------------------
+  //! \name Type declarations that all Kokkos devices must provide.
+  //@{
+
+  //! Tag this class as a kokkos execution space
+  typedef OpenMPTarget                execution_space ;
+  typedef OpenMPTargetSpace           memory_space ;
+  //! This execution space preferred device_type
+  typedef Kokkos::Device<execution_space,memory_space> device_type;
+
+  typedef LayoutLeft           array_layout ;
+  typedef memory_space::size_type  size_type ;
+
+  typedef ScratchMemorySpace< OpenMPTarget > scratch_memory_space ;
+
+  //@}
+  //------------------------------------
+  //! \name Functions that all Kokkos execution spaces must implement.
+  //@{
+
+  inline static bool in_parallel() { return omp_in_parallel(); }
+
+  /** \brief  Set the device in a "sleep" state. A noop for OpenMPTarget.  */
+  static bool sleep();
+
+  /** \brief Wake the device from the 'sleep' state. A noop for OpenMPTarget. */
+  static bool wake();
+
+  /** \brief Wait until all dispatched functors complete. A noop for OpenMPTarget. */
+  static void fence() {}
+
+  /// \brief Print configuration information to the given output stream.
+  static void print_configuration( std::ostream & , const bool detail = false );
+
+  /// \brief Free any resources being consumed by the device.
+  static void finalize();
+
+  /** \brief  Initialize the device.
+   *
+   *  1) If the hardware locality library is enabled and OpenMPTarget has not
+   *     already bound threads then bind OpenMPTarget threads to maximize
+   *     core utilization and group for memory hierarchy locality.
+   *
+   *  2) Allocate a HostThread for each OpenMPTarget thread to hold its
+   *     topology and fan in/out data.
+   */
+  static void initialize( unsigned thread_count = 0 ,
+                          unsigned use_numa_count = 0 ,
+                          unsigned use_cores_per_numa = 0 );
+
+  static int is_initialized();
+
+  /** \brief  Return the maximum amount of concurrency.  */
+  static int concurrency();
+
+  //@}
+  //------------------------------------
+  /** \brief  This execution space has a topological thread pool which can be queried.
+   *
+   *  All threads within a pool have a common memory space for which they are cache coherent.
+   *    depth = 0  gives the number of threads in the whole pool.
+   *    depth = 1  gives the number of threads in a NUMA region, typically sharing L3 cache.
+   *    depth = 2  gives the number of threads at the finest granularity, typically sharing L1 cache.
+   */
+  inline static int thread_pool_size( int depth = 0 );
+
+  /** \brief  The rank of the executing thread in this thread pool */
+  KOKKOS_INLINE_FUNCTION static int thread_pool_rank();
+
+  //------------------------------------
+
+  inline static unsigned max_hardware_threads() { return thread_pool_size(0); }
+
+  KOKKOS_INLINE_FUNCTION static
+  unsigned hardware_thread_id() { return thread_pool_rank(); }
+
+  static const char* name();
+private:
+  static bool m_is_initialized;
+};
+} // namespace Experimental
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+struct VerifyExecutionCanAccessMemorySpace
+  < Kokkos::Experimental::OpenMPTarget::memory_space
+  , Kokkos::Experimental::OpenMPTarget::scratch_memory_space
+  >
+{
+  enum { value = true };
+  inline static void verify( void ) { }
+  inline static void verify( const void * ) { }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+#include <OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp>
+#include <OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp>
+#include <OpenMPTarget/Kokkos_OpenMPTarget_Task.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+#endif /* #if defined( KOKKOS_ENABLE_OPENMPTARGET ) && defined( _OPENMP ) */
+#endif /* #ifndef KOKKOS_OPENMPTARGET_HPP */
+
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_OpenMPTargetSpace.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_OpenMPTargetSpace.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_OpenMPTargetSpace.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_OpenMPTargetSpace.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,265 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMPTARGETSPACE_HPP
+#define KOKKOS_OPENMPTARGETSPACE_HPP
+
+#include <cstring>
+#include <string>
+#include <iosfwd>
+#include <typeinfo>
+
+#include <Kokkos_Core_fwd.hpp>
+
+#ifdef KOKKOS_ENABLE_OPENMPTARGET
+
+#include <Kokkos_HostSpace.hpp>
+#include <omp.h>
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+/// \brief Initialize lock array for arbitrary size atomics.
+///
+/// Arbitrary atomics are implemented using a hash table of locks
+/// where the hash value is derived from the address of the
+/// object for which an atomic operation is performed.
+/// This function initializes the locks to zero (unset).
+//void init_lock_array_host_space();
+
+/// \brief Aquire a lock for the address
+///
+/// This function tries to aquire the lock for the hash value derived
+/// from the provided ptr. If the lock is successfully aquired the
+/// function returns true. Otherwise it returns false.
+//bool lock_address_host_space(void* ptr);
+
+/// \brief Release lock for the address
+///
+/// This function releases the lock for the hash value derived
+/// from the provided ptr. This function should only be called
+/// after previously successfully aquiring a lock with
+/// lock_address.
+//void unlock_address_host_space(void* ptr);
+
+} // namespace Impl
+} // namespace Kokkos
+
+namespace Kokkos {
+namespace Experimental {
+
+/// \class OpenMPTargetSpace
+/// \brief Memory management for host memory.
+///
+/// OpenMPTargetSpace is a memory space that governs host memory.  "Host"
+/// memory means the usual CPU-accessible memory.
+class OpenMPTargetSpace {
+public:
+
+  //! Tag this class as a kokkos memory space
+  typedef OpenMPTargetSpace  memory_space ;
+  typedef size_t     size_type ;
+
+  /// \typedef execution_space
+  /// \brief Default execution space for this memory space.
+  ///
+  /// Every memory space has a default execution space.  This is
+  /// useful for things like initializing a View (which happens in
+  /// parallel using the View's default execution space).
+  typedef Kokkos::Experimental::OpenMPTarget   execution_space ;
+
+  //! This memory space preferred device_type
+  typedef Kokkos::Device<execution_space,memory_space> device_type;
+
+  /*--------------------------------*/
+
+  /**\brief  Default memory space instance */
+  OpenMPTargetSpace();
+  OpenMPTargetSpace( OpenMPTargetSpace && rhs ) = default ;
+  OpenMPTargetSpace( const OpenMPTargetSpace & rhs ) = default ;
+  OpenMPTargetSpace & operator = ( OpenMPTargetSpace && ) = default ;
+  OpenMPTargetSpace & operator = ( const OpenMPTargetSpace & ) = default ;
+  ~OpenMPTargetSpace() = default ;
+
+  /**\brief  Allocate untracked memory in the space */
+  void * allocate( const size_t arg_alloc_size ) const ;
+
+  /**\brief  Deallocate untracked memory in the space */
+  void deallocate( void * const arg_alloc_ptr 
+                 , const size_t arg_alloc_size ) const ;
+
+private:
+
+  friend class Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void > ;
+};
+} // namespace Experimental
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+class SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >
+  : public SharedAllocationRecord< void , void >
+{
+private:
+
+  friend Kokkos::Experimental::OpenMPTargetSpace ;
+
+  typedef SharedAllocationRecord< void , void >  RecordBase ;
+
+  SharedAllocationRecord( const SharedAllocationRecord & ) = delete ;
+  SharedAllocationRecord & operator = ( const SharedAllocationRecord & ) = delete ;
+
+  static void deallocate( RecordBase * );
+
+  /**\brief  Root record for tracked allocations from this OpenMPTargetSpace instance */
+  static RecordBase s_root_record ;
+
+  const Kokkos::Experimental::OpenMPTargetSpace m_space ;
+
+protected:
+
+  ~SharedAllocationRecord();
+  SharedAllocationRecord() = default ;
+
+  SharedAllocationRecord( const Kokkos::Experimental::OpenMPTargetSpace        & arg_space
+                        , const std::string              & arg_label
+                        , const size_t                     arg_alloc_size
+                        , const RecordBase::function_type  arg_dealloc = & deallocate
+                        );
+
+public:
+
+  std::string get_label() const;
+
+  KOKKOS_INLINE_FUNCTION static
+  SharedAllocationRecord * allocate( const Kokkos::Experimental::OpenMPTargetSpace &  arg_space
+                                   , const std::string       &  arg_label
+                                   , const size_t               arg_alloc_size
+                                   );
+
+  /**\brief  Allocate tracked memory in the space */
+  static
+  void * allocate_tracked( const Kokkos::Experimental::OpenMPTargetSpace & arg_space
+                         , const std::string & arg_label
+                         , const size_t arg_alloc_size );
+
+  /**\brief  Reallocate tracked memory in the space */
+  static
+  void * reallocate_tracked( void * const arg_alloc_ptr
+                           , const size_t arg_alloc_size );
+
+  /**\brief  Deallocate tracked memory in the space */
+  static
+  void deallocate_tracked( void * const arg_alloc_ptr );
+
+
+  static SharedAllocationRecord * get_record( void * arg_alloc_ptr );
+
+  static void print_records( std::ostream & , const Kokkos::Experimental::OpenMPTargetSpace & , bool detail = false );
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//TODO: implement all possible deep_copies
+template<class ExecutionSpace>
+struct DeepCopy<Kokkos::Experimental::OpenMPTargetSpace,Kokkos::Experimental::OpenMPTargetSpace,ExecutionSpace> {
+  DeepCopy( void * dst , const void * src , size_t n ) {
+    omp_target_memcpy( dst , const_cast<void*> (src) , n, 0, 0, omp_get_default_device(), omp_get_default_device());
+  }
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n ) {
+    exec.fence();
+    omp_target_memcpy( dst , const_cast<void*> (src) , n, 0, 0, omp_get_default_device(), omp_get_default_device());
+  }
+};
+
+
+template<class ExecutionSpace>
+struct DeepCopy<Kokkos::Experimental::OpenMPTargetSpace,HostSpace,ExecutionSpace> {
+  DeepCopy( void * dst , const void * src , size_t n ) {
+    omp_target_memcpy( dst , const_cast<void*> (src) , n, 0, 0, omp_get_default_device(), omp_get_initial_device());
+  }
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n ) {
+    exec.fence();
+    omp_target_memcpy( dst , const_cast<void*> (src) , n, 0, 0, omp_get_default_device(), omp_get_initial_device());
+  }
+};
+
+template<class ExecutionSpace>
+struct DeepCopy<HostSpace,Kokkos::Experimental::OpenMPTargetSpace,ExecutionSpace> {
+  DeepCopy( void * dst , const void * src , size_t n ) {
+    omp_target_memcpy( dst , const_cast<void*> (src) , n, 0, 0, omp_get_initial_device(), omp_get_default_device());
+  }
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n ) {
+    exec.fence();
+    omp_target_memcpy( dst , const_cast<void*> (src) , n, 0, 0, omp_get_initial_device(), omp_get_default_device());
+  }
+};
+
+
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::HostSpace , Kokkos::Experimental::OpenMPTargetSpace >
+{
+  enum { value = false };
+  inline static void verify( void ) { }
+  inline static void verify( const void * ) { }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif
+#endif /* #define KOKKOS_OPENMPTARGETSPACE_HPP */
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,9 +41,12 @@
 //@HEADER
 */
 
+#ifndef KOKKOS_PARALLEL_REDUCE_HPP
+#define KOKKOS_PARALLEL_REDUCE_HPP
 
-namespace Kokkos {
+#include <Kokkos_NumericTraits.hpp>
 
+namespace Kokkos {
 
 template<class T, class Enable = void>
 struct is_reducer_type {
@@ -54,7 +57,7 @@
 template<class T>
 struct is_reducer_type<T,typename std::enable_if<
                        std::is_same<typename std::remove_cv<T>::type,
-                                    typename std::remove_cv<typename T::reducer_type>::type>::value
+                                    typename std::remove_cv<typename T::reducer>::type>::value
                       >::type> {
   enum { value = 1 };
 };
@@ -62,47 +65,25 @@
 namespace Experimental {
 
 
-template<class Scalar,class Space = HostSpace>
+template<class Scalar, class Space>
 struct Sum {
 public:
   //Required
-  typedef Sum reducer_type;
-  typedef Scalar value_type;
+  typedef Sum reducer;
+  typedef typename std::remove_cv<Scalar>::type value_type;
 
   typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
 
-  value_type init_value;
-
 private:
-  result_view_type result;
-
-  template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
-  struct InitWrapper;
-
-  template<class ValueType >
-  struct InitWrapper<ValueType,true> {
-    static ValueType value() {
-      return static_cast<value_type>(0);
-    }
-  };
-
-  template<class ValueType >
-  struct InitWrapper<ValueType,false> {
-    static ValueType value() {
-      return value_type();
-    }
-  };
+  value_type* value;
 
 public:
 
-  Sum(value_type& result_):
-    init_value(InitWrapper<value_type>::value()),result(&result_) {}
-  Sum(const result_view_type& result_):
-    init_value(InitWrapper<value_type>::value()),result(result_) {}
-  Sum(value_type& result_, const value_type& init_value_):
-    init_value(init_value_),result(&result_) {}
-  Sum(const result_view_type& result_, const value_type& init_value_):
-    init_value(init_value_),result(result_) {}
+  KOKKOS_INLINE_FUNCTION
+  Sum(value_type& value_): value(&value_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  Sum(const result_view_type& value_): value(value_.data()) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -115,58 +96,41 @@
     dest += src;
   }
 
-  //Optional
   KOKKOS_INLINE_FUNCTION
   void init( value_type& val)  const {
-    val = init_value;
+    val = reduction_identity<value_type>::sum();
   }
 
-  result_view_type result_view() const {
-    return result;
+  KOKKOS_INLINE_FUNCTION
+  value_type& reference() const {
+    return *value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  result_view_type view() const {
+    return result_view_type(value);
   }
 };
 
-template<class Scalar,class Space = HostSpace>
+template<class Scalar, class Space>
 struct Prod {
 public:
   //Required
-  typedef Prod reducer_type;
-  typedef Scalar value_type;
+  typedef Prod reducer;
+  typedef typename std::remove_cv<Scalar>::type value_type;
 
   typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
 
-  value_type init_value;
-
 private:
-  result_view_type result;
-
-  template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
-  struct InitWrapper;
-
-  template<class ValueType >
-  struct InitWrapper<ValueType,true> {
-    static ValueType value() {
-      return static_cast<value_type>(1);
-    }
-  };
-
-  template<class ValueType >
-  struct InitWrapper<ValueType,false> {
-    static ValueType value() {
-      return value_type();
-    }
-  };
+  value_type* value;
 
 public:
 
-  Prod(value_type& result_):
-    init_value(InitWrapper<value_type>::value()),result(&result_) {}
-  Prod(const result_view_type& result_):
-    init_value(InitWrapper<value_type>::value()),result(result_) {}
-  Prod(value_type& result_, const value_type& init_value_):
-    init_value(init_value_),result(&result_) {}
-  Prod(const result_view_type& result_, const value_type& init_value_):
-    init_value(init_value_),result(result_) {}
+  KOKKOS_INLINE_FUNCTION
+  Prod(value_type& value_): value(&value_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  Prod(const result_view_type& value_): value(value_.data()) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -179,58 +143,41 @@
     dest *= src;
   }
 
-  //Optional
   KOKKOS_INLINE_FUNCTION
   void init( value_type& val)  const {
-    val = init_value;
+    val = reduction_identity<value_type>::prod();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  value_type& reference() const {
+    return *value;
   }
 
-  result_view_type result_view() const {
-    return result;
+  KOKKOS_INLINE_FUNCTION
+  result_view_type view() const {
+    return result_view_type(value);
   }
 };
 
-template<class Scalar, class Space = HostSpace>
+template<class Scalar, class Space>
 struct Min {
 public:
   //Required
-  typedef Min reducer_type;
+  typedef Min reducer;
   typedef typename std::remove_cv<Scalar>::type value_type;
 
   typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
 
-  value_type init_value;
-
 private:
-  result_view_type result;
-
-  template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
-  struct InitWrapper;
-
-  template<class ValueType >
-  struct InitWrapper<ValueType,true> {
-    static ValueType value() {
-      return std::numeric_limits<value_type>::max();
-    }
-  };
-
-  template<class ValueType >
-  struct InitWrapper<ValueType,false> {
-    static ValueType value() {
-      return value_type();
-    }
-  };
+  value_type* value;
 
 public:
 
-  Min(value_type& result_):
-    init_value(InitWrapper<value_type>::value()),result(&result_) {}
-  Min(const result_view_type& result_):
-    init_value(InitWrapper<value_type>::value()),result(result_) {}
-  Min(value_type& result_, const value_type& init_value_):
-    init_value(init_value_),result(&result_) {}
-  Min(const result_view_type& result_, const value_type& init_value_):
-    init_value(init_value_),result(result_) {}
+  KOKKOS_INLINE_FUNCTION
+  Min(value_type& value_): value(&value_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  Min(const result_view_type& value_): value(value_.data()) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -245,58 +192,41 @@
       dest = src;
   }
 
-  //Optional
   KOKKOS_INLINE_FUNCTION
   void init( value_type& val)  const {
-    val = init_value;
+    val = reduction_identity<value_type>::min();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  value_type& reference() const {
+    return *value;
   }
 
-  result_view_type result_view() const {
-    return result;
+  KOKKOS_INLINE_FUNCTION
+  result_view_type view() const {
+    return result_view_type(value);
   }
 };
 
-template<class Scalar, class Space = HostSpace>
+template<class Scalar, class Space>
 struct Max {
 public:
   //Required
-  typedef Max reducer_type;
+  typedef Max reducer;
   typedef typename std::remove_cv<Scalar>::type value_type;
 
   typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
 
-  value_type init_value;
-
 private:
-  result_view_type result;
-
-  template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
-  struct InitWrapper;
-
-  template<class ValueType >
-  struct InitWrapper<ValueType,true> {
-    static ValueType value() {
-      return std::numeric_limits<value_type>::min();
-    }
-  };
-
-  template<class ValueType >
-  struct InitWrapper<ValueType,false> {
-    static ValueType value() {
-      return value_type();
-    }
-  };
+  value_type* value;
 
 public:
 
-  Max(value_type& result_):
-    init_value(InitWrapper<value_type>::value()),result(&result_) {}
-  Max(const result_view_type& result_):
-    init_value(InitWrapper<value_type>::value()),result(result_) {}
-  Max(value_type& result_, const value_type& init_value_):
-    init_value(init_value_),result(&result_) {}
-  Max(const result_view_type& result_, const value_type& init_value_):
-    init_value(init_value_),result(result_) {}
+  KOKKOS_INLINE_FUNCTION
+  Max(value_type& value_): value(&value_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  Max(const result_view_type& value_): value(value_.data()) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -311,35 +241,43 @@
       dest = src;
   }
 
-  //Optional
+  //Required
   KOKKOS_INLINE_FUNCTION
   void init( value_type& val)  const {
-    val = init_value;
+    val = reduction_identity<value_type>::max();
   }
 
-  result_view_type result_view() const {
-    return result;
+  KOKKOS_INLINE_FUNCTION
+  value_type& reference() const {
+    return *value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  result_view_type view() const {
+    return result_view_type(value);
   }
 };
 
-template<class Scalar, class Space = HostSpace>
+template<class Scalar, class Space>
 struct LAnd {
 public:
   //Required
-  typedef LAnd reducer_type;
-  typedef Scalar value_type;
+  typedef LAnd reducer;
+  typedef typename std::remove_cv<Scalar>::type value_type;
 
   typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
 
 private:
-  result_view_type result;
+  value_type* value;
 
 public:
 
-  LAnd(value_type& result_):result(&result_) {}
-  LAnd(const result_view_type& result_):result(result_) {}
+  KOKKOS_INLINE_FUNCTION
+  LAnd(value_type& value_): value(&value_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  LAnd(const result_view_type& value_): value(value_.data()) {}
 
-  //Required
   KOKKOS_INLINE_FUNCTION
   void join(value_type& dest, const value_type& src)  const {
     dest = dest && src;
@@ -350,33 +288,41 @@
     dest = dest && src;
   }
 
-  //Optional
   KOKKOS_INLINE_FUNCTION
   void init( value_type& val)  const {
-    val = 1;
+    val = reduction_identity<value_type>::land();
   }
 
-  result_view_type result_view() const {
-    return result;
+  KOKKOS_INLINE_FUNCTION
+  value_type& reference() const {
+    return *value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  result_view_type view() const {
+    return result_view_type(value);
   }
 };
 
-template<class Scalar, class Space = HostSpace>
+template<class Scalar, class Space>
 struct LOr {
 public:
   //Required
-  typedef LOr reducer_type;
-  typedef Scalar value_type;
+  typedef LOr reducer;
+  typedef typename std::remove_cv<Scalar>::type value_type;
 
   typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
 
 private:
-  result_view_type result;
+  value_type* value;
 
 public:
 
-  LOr(value_type& result_):result(&result_) {}
-  LOr(const result_view_type& result_):result(result_) {}
+  KOKKOS_INLINE_FUNCTION
+  LOr(value_type& value_): value(&value_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  LOr(const result_view_type& value_): value(value_.data()) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -389,76 +335,41 @@
     dest = dest || src;
   }
 
-  //Optional
   KOKKOS_INLINE_FUNCTION
   void init( value_type& val)  const {
-    val = 0;
-  }
-
-  result_view_type result_view() const {
-    return result;
-  }
-};
-
-template<class Scalar, class Space = HostSpace>
-struct LXor {
-public:
-  //Required
-  typedef LXor reducer_type;
-  typedef Scalar value_type;
-
-  typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
-
-private:
-  result_view_type result;
-
-public:
-
-  LXor(value_type& result_):result(&result_) {}
-  LXor(const result_view_type& result_):result(result_) {}
-
-  //Required
-  KOKKOS_INLINE_FUNCTION
-  void join(value_type& dest, const value_type& src)  const {
-    dest = dest? (!src) : src;
+    val = reduction_identity<value_type>::lor();
   }
 
   KOKKOS_INLINE_FUNCTION
-  void join(volatile value_type& dest, const volatile value_type& src) const {
-    dest = dest? (!src) : src;
+  value_type& reference() const {
+    return *value;
   }
 
-  //Optional
   KOKKOS_INLINE_FUNCTION
-  void init( value_type& val)  const {
-    val = 0;
-  }
-
-  result_view_type result_view() const {
-    return result;
+  result_view_type view() const {
+    return result_view_type(value);
   }
 };
 
-template<class Scalar, class Space = HostSpace>
+template<class Scalar, class Space>
 struct BAnd {
 public:
   //Required
-  typedef BAnd reducer_type;
+  typedef BAnd reducer;
   typedef typename std::remove_cv<Scalar>::type value_type;
 
   typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
 
-  value_type init_value;
-
 private:
-  result_view_type result;
+  value_type* value;
 
 public:
 
-  BAnd(value_type& result_):
-    init_value(value_type() | (~value_type())),result(&result_) {}
-  BAnd(const result_view_type& result_):
-    init_value(value_type() | (~value_type())),result(result_) {}
+  KOKKOS_INLINE_FUNCTION
+  BAnd(value_type& value_): value(&value_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  BAnd(const result_view_type& value_): value(value_.data()) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -471,37 +382,41 @@
     dest = dest & src;
   }
 
-  //Optional
   KOKKOS_INLINE_FUNCTION
   void init( value_type& val)  const {
-    val = init_value;
+    val = reduction_identity<value_type>::band();
   }
 
-  result_view_type result_view() const {
-    return result;
+  KOKKOS_INLINE_FUNCTION
+  value_type& reference() const {
+    return *value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  result_view_type view() const {
+    return result_view_type(value);
   }
 };
 
-template<class Scalar, class Space = HostSpace>
+template<class Scalar, class Space>
 struct BOr {
 public:
   //Required
-  typedef BOr reducer_type;
+  typedef BOr reducer;
   typedef typename std::remove_cv<Scalar>::type value_type;
 
   typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
 
-  value_type init_value;
-
 private:
-  result_view_type result;
+  value_type* value;
 
 public:
 
-  BOr(value_type& result_):
-    init_value(value_type() & (~value_type())),result(&result_) {}
-  BOr(const result_view_type& result_):
-    init_value(value_type() & (~value_type())),result(result_) {}
+  KOKKOS_INLINE_FUNCTION
+  BOr(value_type& value_): value(&value_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  BOr(const result_view_type& value_): value(value_.data()) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -514,57 +429,19 @@
     dest = dest | src;
   }
 
-  //Optional
   KOKKOS_INLINE_FUNCTION
   void init( value_type& val)  const {
-    val = init_value;
-  }
-
-  result_view_type result_view() const {
-    return result;
-  }
-};
-
-template<class Scalar, class Space = HostSpace>
-struct BXor {
-public:
-  //Required
-  typedef BXor reducer_type;
-  typedef typename std::remove_cv<Scalar>::type value_type;
-
-  typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
-
-  value_type init_value;
-
-private:
-  result_view_type result;
-
-public:
-
-  BXor(value_type& result_):
-    init_value(value_type() & (~value_type())),result(&result_) {}
-  BXor(const result_view_type& result_):
-    init_value(value_type() & (~value_type())),result(result_) {}
-
-  //Required
-  KOKKOS_INLINE_FUNCTION
-  void join(value_type& dest, const value_type& src)  const {
-      dest = dest ^ src;
+    val = reduction_identity<value_type>::bor();
   }
 
   KOKKOS_INLINE_FUNCTION
-  void join(volatile value_type& dest, const volatile value_type& src) const {
-    dest = dest ^ src;
+  value_type& reference() const {
+    return *value;
   }
 
-  //Optional
   KOKKOS_INLINE_FUNCTION
-  void init( value_type& val)  const {
-    val = init_value;
-  }
-
-  result_view_type result_view() const {
-    return result;
+  result_view_type view() const {
+    return result_view_type(value);
   }
 };
 
@@ -586,7 +463,7 @@
   }
 };
 
-template<class Scalar, class Index, class Space = HostSpace>
+template<class Scalar, class Index, class Space>
 struct MinLoc {
 private:
   typedef typename std::remove_cv<Scalar>::type scalar_type;
@@ -594,43 +471,21 @@
 
 public:
   //Required
-  typedef MinLoc reducer_type;
+  typedef MinLoc reducer;
   typedef ValLocScalar<scalar_type,index_type> value_type;
 
   typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
 
-  scalar_type init_value;
-
 private:
-  result_view_type result;
-
-  template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
-  struct InitWrapper;
-
-  template<class ValueType >
-  struct InitWrapper<ValueType,true> {
-    static ValueType value() {
-      return std::numeric_limits<scalar_type>::max();
-    }
-  };
-
-  template<class ValueType >
-  struct InitWrapper<ValueType,false> {
-    static ValueType value() {
-      return scalar_type();
-    }
-  };
+  value_type* value;
 
 public:
 
-  MinLoc(value_type& result_):
-    init_value(InitWrapper<scalar_type>::value()),result(&result_) {}
-  MinLoc(const result_view_type& result_):
-    init_value(InitWrapper<scalar_type>::value()),result(result_) {}
-  MinLoc(value_type& result_, const scalar_type& init_value_):
-    init_value(init_value_),result(&result_) {}
-  MinLoc(const result_view_type& result_, const scalar_type& init_value_):
-    init_value(init_value_),result(result_) {}
+  KOKKOS_INLINE_FUNCTION
+  MinLoc(value_type& value_): value(&value_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  MinLoc(const result_view_type& value_): value(value_.data()) {}
 
 
   //Required
@@ -646,18 +501,24 @@
       dest = src;
   }
 
-  //Optional
   KOKKOS_INLINE_FUNCTION
   void init( value_type& val)  const {
-    val.val = init_value;
+    val.val = reduction_identity<scalar_type>::min();
+    val.loc = reduction_identity<index_type>::min();
   }
 
-  result_view_type result_view() const {
-    return result;
+  KOKKOS_INLINE_FUNCTION
+  value_type& reference() {
+    return *value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  result_view_type view() const {
+    return result_view_type(value);
   }
 };
 
-template<class Scalar, class Index, class Space = HostSpace>
+template<class Scalar, class Index, class Space>
 struct MaxLoc {
 private:
   typedef typename std::remove_cv<Scalar>::type scalar_type;
@@ -665,43 +526,21 @@
 
 public:
   //Required
-  typedef MaxLoc reducer_type;
+  typedef MaxLoc reducer;
   typedef ValLocScalar<scalar_type,index_type> value_type;
 
   typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
 
-  scalar_type init_value;
-
 private:
-  result_view_type result;
-
-  template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
-  struct InitWrapper;
-
-  template<class ValueType >
-  struct InitWrapper<ValueType,true> {
-    static ValueType value() {
-      return std::numeric_limits<scalar_type>::min();
-    }
-  };
-
-  template<class ValueType >
-  struct InitWrapper<ValueType,false> {
-    static ValueType value() {
-      return scalar_type();
-    }
-  };
+  value_type* value;
 
 public:
 
-  MaxLoc(value_type& result_):
-    init_value(InitWrapper<scalar_type>::value()),result(&result_) {}
-  MaxLoc(const result_view_type& result_):
-    init_value(InitWrapper<scalar_type>::value()),result(result_) {}
-  MaxLoc(value_type& result_, const scalar_type& init_value_):
-    init_value(init_value_),result(&result_) {}
-  MaxLoc(const result_view_type& result_, const scalar_type& init_value_):
-    init_value(init_value_),result(result_) {}
+  KOKKOS_INLINE_FUNCTION
+  MaxLoc(value_type& value_): value(&value_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  MaxLoc(const result_view_type& value_): value(value_.data()) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -716,14 +555,20 @@
       dest = src;
   }
 
-  //Optional
   KOKKOS_INLINE_FUNCTION
   void init( value_type& val)  const {
-    val.val = init_value;
+    val.val = reduction_identity<scalar_type>::max();;
+    val.loc = reduction_identity<index_type>::min();
   }
 
-  result_view_type result_view() const {
-    return result;
+  KOKKOS_INLINE_FUNCTION
+  value_type& reference() {
+    return *value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  result_view_type view() const {
+    return result_view_type(value);
   }
 };
 
@@ -744,68 +589,28 @@
   }
 };
 
-template<class Scalar, class Space = HostSpace>
+template<class Scalar, class Space>
 struct MinMax {
 private:
   typedef typename std::remove_cv<Scalar>::type scalar_type;
 
 public:
   //Required
-  typedef MinMax reducer_type;
+  typedef MinMax reducer;
   typedef MinMaxScalar<scalar_type> value_type;
 
   typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
 
-  scalar_type min_init_value;
-  scalar_type max_init_value;
-
 private:
-  result_view_type result;
-
-  template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
-  struct MinInitWrapper;
-
-  template<class ValueType >
-  struct MinInitWrapper<ValueType,true> {
-    static ValueType value() {
-      return std::numeric_limits<scalar_type>::max();
-    }
-  };
-
-  template<class ValueType >
-  struct MinInitWrapper<ValueType,false> {
-    static ValueType value() {
-      return scalar_type();
-    }
-  };
-
-  template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
-  struct MaxInitWrapper;
-
-  template<class ValueType >
-  struct MaxInitWrapper<ValueType,true> {
-    static ValueType value() {
-      return std::numeric_limits<scalar_type>::min();
-    }
-  };
-
-  template<class ValueType >
-  struct MaxInitWrapper<ValueType,false> {
-    static ValueType value() {
-      return scalar_type();
-    }
-  };
+  value_type* value;
 
 public:
 
-  MinMax(value_type& result_):
-    min_init_value(MinInitWrapper<scalar_type>::value()),max_init_value(MaxInitWrapper<scalar_type>::value()),result(&result_) {}
-  MinMax(const result_view_type& result_):
-    min_init_value(MinInitWrapper<scalar_type>::value()),max_init_value(MaxInitWrapper<scalar_type>::value()),result(result_) {}
-  MinMax(value_type& result_, const scalar_type& min_init_value_, const scalar_type& max_init_value_):
-    min_init_value(min_init_value_),max_init_value(max_init_value_),result(&result_) {}
-  MinMax(const result_view_type& result_, const scalar_type& min_init_value_, const scalar_type& max_init_value_):
-    min_init_value(min_init_value_),max_init_value(max_init_value_),result(result_) {}
+  KOKKOS_INLINE_FUNCTION
+  MinMax(value_type& value_): value(&value_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  MinMax(const result_view_type& value_): value(value_.data()) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -828,15 +633,20 @@
     }
   }
 
-  //Optional
   KOKKOS_INLINE_FUNCTION
   void init( value_type& val)  const {
-    val.min_val = min_init_value;
-    val.max_val = max_init_value;
+    val.max_val = reduction_identity<scalar_type>::max();;
+    val.min_val = reduction_identity<scalar_type>::min();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  value_type& reference() {
+    return *value;
   }
 
-  result_view_type result_view() const {
-    return result;
+  KOKKOS_INLINE_FUNCTION
+  result_view_type view() const {
+    return result_view_type(value);
   }
 };
 
@@ -862,7 +672,7 @@
   }
 };
 
-template<class Scalar, class Index, class Space = HostSpace>
+template<class Scalar, class Index, class Space>
 struct MinMaxLoc {
 private:
   typedef typename std::remove_cv<Scalar>::type scalar_type;
@@ -870,61 +680,21 @@
 
 public:
   //Required
-  typedef MinMaxLoc reducer_type;
+  typedef MinMaxLoc reducer;
   typedef MinMaxLocScalar<scalar_type,index_type> value_type;
 
   typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
 
-  scalar_type min_init_value;
-  scalar_type max_init_value;
-
 private:
-  result_view_type result;
-
-  template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
-  struct MinInitWrapper;
-
-  template<class ValueType >
-  struct MinInitWrapper<ValueType,true> {
-    static ValueType value() {
-      return std::numeric_limits<scalar_type>::max();
-    }
-  };
-
-  template<class ValueType >
-  struct MinInitWrapper<ValueType,false> {
-    static ValueType value() {
-      return scalar_type();
-    }
-  };
-
-  template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
-  struct MaxInitWrapper;
-
-  template<class ValueType >
-  struct MaxInitWrapper<ValueType,true> {
-    static ValueType value() {
-      return std::numeric_limits<scalar_type>::min();
-    }
-  };
-
-  template<class ValueType >
-  struct MaxInitWrapper<ValueType,false> {
-    static ValueType value() {
-      return scalar_type();
-    }
-  };
+  value_type* value;
 
 public:
 
-  MinMaxLoc(value_type& result_):
-    min_init_value(MinInitWrapper<scalar_type>::value()),max_init_value(MaxInitWrapper<scalar_type>::value()),result(&result_) {}
-  MinMaxLoc(const result_view_type& result_):
-    min_init_value(MinInitWrapper<scalar_type>::value()),max_init_value(MaxInitWrapper<scalar_type>::value()),result(result_) {}
-  MinMaxLoc(value_type& result_, const scalar_type& min_init_value_, const scalar_type& max_init_value_):
-    min_init_value(min_init_value_),max_init_value(max_init_value_),result(&result_) {}
-  MinMaxLoc(const result_view_type& result_, const scalar_type& min_init_value_, const scalar_type& max_init_value_):
-    min_init_value(min_init_value_),max_init_value(max_init_value_),result(result_) {}
+  KOKKOS_INLINE_FUNCTION
+  MinMaxLoc(value_type& value_): value(&value_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  MinMaxLoc(const result_view_type& value_): value(value_.data()) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -951,15 +721,22 @@
     }
   }
 
-  //Optional
   KOKKOS_INLINE_FUNCTION
   void init( value_type& val)  const {
-    val.min_val = min_init_value;
-    val.max_val = max_init_value;
+    val.max_val = reduction_identity<scalar_type>::max();;
+    val.min_val = reduction_identity<scalar_type>::min();
+    val.max_loc = reduction_identity<index_type>::min();
+    val.min_loc = reduction_identity<index_type>::min();
   }
 
-  result_view_type result_view() const {
-    return result;
+  KOKKOS_INLINE_FUNCTION
+  value_type& reference() {
+    return *value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  result_view_type view() const {
+    return result_view_type(value);
   }
 };
 }
@@ -1125,6 +902,244 @@
 
   };
 }
+
+//----------------------------------------------------------------------------
+
+#if 0
+
+//----------------------------------------------------------------------------
+
+namespace Impl {
+
+template< class OutType , class InType >
+inline
+typename std::enable_if
+  < std::is_same< OutType , InType >::value , InType const & >::type
+forward_execution_policy( InType const & p ) { return p ; }
+
+template< class OutType , class InType >
+inline
+typename std::enable_if
+  < ! std::is_same< OutType , InType >::value , OutType >::type
+forward_execution_policy( InType const & p ) { return OutType(p); }
+
+
+template< class OutType , class InType >
+inline
+typename std::enable_if
+  < std::is_same< OutType , InType >::value , InType const & >::type
+forward_reducer( InType const & r ) { return r ; }
+
+template< class OutType , class InType >
+inline
+typename std::enable_if< Kokkos::is_view< InType >::value , OutType >::type
+forward_reducer( InType const & v )
+{ return OutType( v.data() ); }
+
+template< class OutType >
+inline
+OutType
+forward_reducer( typename OutType::reference ref )
+{ return OutType( ref ); }
+
+} /* namespace Impl */
+
+//----------------------------------------------------------------------------
+// parallel_reduce with 4 args: label, policy, closure, and reducer
+
+/**\brief  Parallel reduce with an explicit Reducer */
+template< class PolicyType , class ClosureType , class ReduceType >
+inline
+typename std::enable_if< Kokkos::is_reducer< ReduceType >::value >::type
+parallel_reduce( std::string const  & arg_label
+               , PolicyType        && arg_policy
+               , ClosureType       && arg_closure
+               , ReduceType        && arg_reduce
+               )
+{
+  //------------------------------
+
+  using input_policy_type =
+    typename std::remove_const<
+      typename std::remove_reference< PolicyType >::type >::type ;
+
+  using input_reduce_type =
+    typename std::remove_const<
+      typename std::remove_reference< ReduceType >::type >::type ;
+
+  using Analysis = Kokkos::Impl::FunctorAnalysis
+    < Kokkos::Impl::FunctorPatternInterface::REDUCE
+    , input_policy_type
+    , ClosureType
+    > ;
+
+  //------------------------------
+  // Policy is either given or an integer value
+  // If an integer value then is a RangePolicy with queried execution space
+
+  enum { is_policy = Kokkos::is_execution_policy< input_policy_type >::value };
+  enum { is_intval = std::is_integral< input_policy_type >::value };
+
+  static_assert( is_policy || is_intval ,
+    "Kokkos::parallel_reduce 2nd argument must be execution policy or integral value" );
+
+  using policy_type = typename std::conditional
+    < is_policy , input_policy_type
+    , Kokkos::RangePolicy< typename Analysis::execution_space >
+    >::type ;
+
+  //------------------------------
+  // ReduceType is either a reducer, view, or value reference
+
+  enum { is_reducer = Kokkos::is_reducer< input_reduce_type >::value };
+  enum { is_view    = Kokkos::is_view< input_reduce_type >::value };
+  enum { is_ref     = std::is_same< ReduceType
+                                  , typename Analysis::reference_type
+                                  >::value };
+
+  static_assert( is_reducer || is_view || is_ref ,
+    "Kokkos::parallel_reduce 4th argument must be reducer, output View, or output variable" );
+
+  // If input_reducer_type is_view or is_ref then need its memory_space.
+  // A View has a memory_space, a reference is in the HostSpace.
+
+  using has_space = typename std::conditional
+    < is_view , input_reduce_type , Kokkos::HostSpace >::type ;
+
+  using memory_space = typename has_space::memory_space ;
+
+  using reduce_type = typename std::conditional
+    < is_reducer , input_reduce_type
+    , typename Analysis::Reducer< memory_space >
+    >::type ;
+
+  //------------------------------
+
+  #if (KOKKOS_ENABLE_PROFILING)
+  uint64_t kpID = 0;
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Profiling::beginParallelReduce(arg_label, 0, &kpID);
+  }
+  #endif
+
+  //------------------------------
+  // Disable tracking while creating the closure:
+
+  Kokkos::Impl::shared_allocation_tracking_claim_and_disable();
+
+  Kokkos::Impl::ParallelReduce< ClosureType , policy_type, reduce_type
+                              , typename Analysis::execution_space >
+    closure( arg_closure
+           , forward_execution_policy< policy_type >( arg_policy )
+           , forward_reducer< reduce_type >( arg_reduce ) );
+
+  Kokkos::Impl::shared_allocation_tracking_release_and_enable();
+
+  // Enable tracking after creating the closure
+
+  closure.execute();
+
+  //------------------------------
+
+  #if (KOKKOS_ENABLE_PROFILING)
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Profiling::endParallelReduce(kpID);
+  }
+  #endif
+}
+
+//----------------------------------------------------------------------------
+// parallel_reduce with 3 args: policy, closure, and reducer
+
+template< class PolicyType , class ClosureType , class ReduceType >
+inline
+typename std::enable_if
+  < Kokkos::is_execution_policy<
+      typename std::remove_const<
+      typename std::remove_reference< PolicyType >::type >::type
+    >::value
+    ||
+    std::is_integral<
+      typename std::remove_const<
+      typename std::remove_reference< PolicyType >::type >::type
+    >::value
+  >::type ;
+parallel_reduce( PolicyType   && arg_policy
+               , ClosureType  && arg_closure
+               , ReduceType   && arg_reduce
+               )
+{
+  parallel_reduce( typeid(ClosureType).name()
+                 , std::forward< PolicyType  >( arg_policy )
+                 , std::forward< ClosureType >( arg_closure )
+                 , std::forward< ReduceType  >( arg_reduce ) );
+}
+
+// parallel_reduce with 3 args: label, policy, and closure
+
+template< class PolicyType , class ClosureType >
+inline
+void
+parallel_reduce( std::string const & arg_label
+               , PolicyType   && arg_policy
+               , ClosureType  && arg_closure
+               )
+{
+  // Deduce a Reducer from the Closure
+
+  using input_policy_type =
+    typename std::remove_const<
+      typename std::remove_reference< PolicyType >::type >::type ;
+
+  using Analysis = Kokkos::Impl::FunctorAnalysis
+    < Kokkos::Impl::FunctorPatternInterface::REDUCE
+    , input_policy_type
+    , ClosureType
+    > ;
+
+  static_assert( Analysis::has_final_member_function ,
+    "Kokkos::parallel_reduce functor does not have a final member function" );
+
+  parallel_reduce( arg_label
+                 , std::forward< PolicyType  >( arg_policy )
+                 , std::forward< ClosureType >( arg_closure )
+                 , typename Analysis::Reducer<>() );
+}
+
+//----------------------------------------------------------------------------
+// parallel_reduce with 2 arguments: policy and closure:
+
+/**\brief  Parallel reduce processed by ClosureType::final */
+template< class PolicyType , class ClosureType >
+inline
+parallel_reduce( PolicyType  && arg_policy
+               , ClosureType && arg_closure )
+{
+  // Deduce a Reducer from the Closure
+
+  using input_policy_type =
+    typename std::remove_const<
+      typename std::remove_reference< PolicyType >::type >::type ;
+
+  using Analysis = Kokkos::Impl::FunctorAnalysis
+    < Kokkos::Impl::FunctorPatternInterface::REDUCE
+    , input_policy_type
+    , ClosureType
+    > ;
+
+  static_assert( Analysis::has_final_member_function ,
+    "Kokkos::parallel_reduce functor does not have a final member function" );
+
+  parallel_reduce( typeid(ClosureType).name()
+                 , std::forward< PolicyType  >( arg_policy )
+                 , std::forward< ClosureType >( arg_closure )
+                 , typename Analysis::Reducer<>() );
+}
+
+#endif
+
+//----------------------------------------------------------------------------
+
 /*! \fn void parallel_reduce(label,policy,functor,return_argument)
     \brief Perform a parallel reduction.
     \param label An optional Label giving the call name. Must be able to construct a std::string from the argument.
@@ -1351,6 +1366,7 @@
   Impl::ParallelReduceAdaptor<policy_type,FunctorType,result_view_type>::execute(label,policy_type(0,policy),functor,result_view);
 }
 
+} //namespace Kokkos
 
+#endif // KOKKOS_PARALLEL_REDUCE_HPP
 
-} //namespace Kokkos
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_Qthreads.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_Qthreads.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_Qthreads.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_Qthreads.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,9 +44,10 @@
 #ifndef KOKKOS_QTHREADS_HPP
 #define KOKKOS_QTHREADS_HPP
 
-#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_QTHREADS )
 
-#ifdef KOKKOS_ENABLE_QTHREADS
+#include <Kokkos_Core_fwd.hpp>
 
 // Defines to enable experimental Qthreads functionality.
 #define QTHREAD_LOCAL_PRIORITY
@@ -150,6 +151,8 @@
 
   int shepherd_size() const;
   int shepherd_worker_size() const;
+
+  static const char* name();
 };
 
 } // namespace Kokkos
@@ -194,5 +197,5 @@
 //#include <Qthreads/Kokkos_Qthreads_TaskQueue.hpp> // Uncomment when Tasking working.
 
 #endif // #define KOKKOS_ENABLE_QTHREADS
-
 #endif // #define KOKKOS_QTHREADS_HPP
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,9 +44,9 @@
 #ifndef KOKKOS_SCRATCHSPACE_HPP
 #define KOKKOS_SCRATCHSPACE_HPP
 
-#include <stdio.h>
+#include <cstdio>
 #include <Kokkos_Core_fwd.hpp>
-#include <impl/Kokkos_Tags.hpp>
+#include <Kokkos_Concepts.hpp>
 
 /*--------------------------------------------------------------------------*/
 
@@ -57,7 +57,7 @@
  */
 template< class ExecSpace >
 class ScratchMemorySpace {
-  static_assert (Impl::is_execution_space<ExecSpace>::value,"Instantiating ScratchMemorySpace on non-execution-space type.");
+  static_assert (is_execution_space<ExecSpace>::value,"Instantiating ScratchMemorySpace on non-execution-space type.");
 public:
 
   // Alignment of memory chunks returned by 'get'
@@ -161,6 +161,3 @@
 
 #endif /* #ifndef KOKKOS_SCRATCHSPACE_HPP */
 
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_Serial.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_Serial.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_Serial.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_Serial.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -47,6 +47,9 @@
 #ifndef KOKKOS_SERIAL_HPP
 #define KOKKOS_SERIAL_HPP
 
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_SERIAL )
+
 #include <cstddef>
 #include <iosfwd>
 #include <Kokkos_Parallel.hpp>
@@ -63,7 +66,6 @@
 
 #include <KokkosExp_MDRangePolicy.hpp>
 
-#if defined( KOKKOS_ENABLE_SERIAL )
 
 namespace Kokkos {
 
@@ -163,6 +165,7 @@
   KOKKOS_INLINE_FUNCTION static unsigned hardware_thread_id() { return thread_pool_rank(); }
   inline static unsigned max_hardware_threads() { return thread_pool_size(0); }
 
+  static const char* name();
   //--------------------------------------------------------------------------
 };
 
@@ -515,7 +518,7 @@
     : m_functor( arg_functor )
     , m_policy(  arg_policy )
     , m_reducer( reducer )
-    , m_result_ptr(  reducer.result_view().data() )
+    , m_result_ptr(  reducer.view().data() )
     {
       /*static_assert( std::is_same< typename ViewType::memory_space
                                       , Kokkos::HostSpace >::value
@@ -798,7 +801,7 @@
     : m_functor( arg_functor )
     , m_league(  arg_policy.league_size() )
     , m_reducer( reducer )
-    , m_result_ptr(  reducer.result_view().data() )
+    , m_result_ptr(  reducer.view().data() )
     , m_shared( arg_policy.scratch_size(0) +
                 arg_policy.scratch_size(1) +
                 FunctorTeamShmemSize< FunctorType >::value( arg_functor , 1 ) )
@@ -821,5 +824,3 @@
 #endif // defined( KOKKOS_ENABLE_SERIAL )
 #endif /* #define KOKKOS_SERIAL_HPP */
 
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -46,25 +46,10 @@
 
 //----------------------------------------------------------------------------
 
-#include <Kokkos_Core_fwd.hpp>
-
-// If compiling with CUDA then must be using CUDA 8 or better
-// and use relocateable device code to enable the task policy.
-// nvcc relocatable device code option: --relocatable-device-code=true
-
-#if ( defined( KOKKOS_ENABLE_CUDA ) )
-  #if ( 8000 <= CUDA_VERSION ) && \
-      defined( KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE )
-
-  #define KOKKOS_ENABLE_TASKDAG
-
-  #endif
-#else
-  #define KOKKOS_ENABLE_TASKDAG
-#endif
-
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_TASKDAG )
 
+#include <Kokkos_Core_fwd.hpp>
 //----------------------------------------------------------------------------
 
 #include <Kokkos_MemoryPool.hpp>
@@ -371,7 +356,7 @@
   TaskPolicyData & operator = ( TaskPolicyData const & ) = default ;
 
   KOKKOS_INLINE_FUNCTION
-  TaskPolicyData( DepFutureType             && arg_future
+  TaskPolicyData( DepFutureType        const & arg_future
                 , Kokkos::TaskPriority const & arg_priority )
     : m_scheduler( 0 )
     , m_dependence( arg_future )
@@ -385,6 +370,15 @@
     , m_dependence()
     , m_priority( static_cast<int>( arg_priority ) )
     {}
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicyData( scheduler_type       const & arg_scheduler
+                , DepFutureType        const & arg_future
+                , Kokkos::TaskPriority const & arg_priority )
+    : m_scheduler( & arg_scheduler )
+    , m_dependence( arg_future )
+    , m_priority( static_cast<int>( arg_priority ) )
+    {}
 };
 
 } // namespace Impl
@@ -413,6 +407,7 @@
 
   using execution_space  = ExecSpace ;
   using memory_space     = typename queue_type::memory_space ;
+  using memory_pool      = typename queue_type::memory_pool ;
   using member_type      =
     typename Kokkos::Impl::TaskQueueSpecialization< ExecSpace >::member_type ;
 
@@ -431,9 +426,7 @@
   KOKKOS_INLINE_FUNCTION
   TaskScheduler & operator = ( TaskScheduler const & rhs ) = default ;
 
-  TaskScheduler( memory_space const & arg_memory_space
-               , unsigned const arg_memory_pool_capacity
-               , unsigned const arg_memory_pool_log2_superblock = 12 )
+  TaskScheduler( memory_pool const & arg_memory_pool )
     : m_track()
     , m_queue(0)
     {
@@ -442,21 +435,37 @@
           record_type ;
 
       record_type * record =
-        record_type::allocate( arg_memory_space
+        record_type::allocate( memory_space()
                              , "TaskQueue"
                              , sizeof(queue_type)
                              );
 
-      m_queue = new( record->data() )
-        queue_type( arg_memory_space
-                  , arg_memory_pool_capacity
-                  , arg_memory_pool_log2_superblock );
+      m_queue = new( record->data() ) queue_type( arg_memory_pool );
 
       record->m_destroy.m_queue = m_queue ;
 
       m_track.assign_allocated_record_to_uninitialized( record );
     }
 
+  TaskScheduler( memory_space const & arg_memory_space
+               , size_t const mempool_capacity
+               , unsigned const mempool_min_block_size  // = 1u << 6
+               , unsigned const mempool_max_block_size  // = 1u << 10
+               , unsigned const mempool_superblock_size // = 1u << 12
+               )
+    : TaskScheduler( memory_pool( arg_memory_space
+                                , mempool_capacity
+                                , mempool_min_block_size
+                                , mempool_max_block_size
+                                , mempool_superblock_size ) )
+    {}
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  memory_pool * memory() const noexcept
+    { return m_queue ? m_queue->m_memory : (memory_pool*) 0 ; }
+
   //----------------------------------------
   /**\brief  Allocation size for a spawned task */
   template< typename FunctorType >
@@ -502,7 +511,12 @@
           : (queue_type*) 0 );
 
       if ( 0 == queue ) {
-        Kokkos::abort("Kokkos spawn given null Future" );
+        Kokkos::abort("Kokkos spawn requires scheduler or non-null Future");
+      }
+
+      if ( arg_policy.m_dependence.m_task != 0 &&
+           arg_policy.m_dependence.m_task->m_queue != queue ) {
+        Kokkos::abort("Kokkos spawn given incompatible scheduler and Future");
       }
 
       //----------------------------------------
@@ -641,7 +655,7 @@
 
   KOKKOS_INLINE_FUNCTION
   int allocation_capacity() const noexcept
-    { return m_queue->m_memory.get_mem_size(); }
+    { return m_queue->m_memory.capacity(); }
 
   KOKKOS_INLINE_FUNCTION
   int allocated_task_count() const noexcept
@@ -696,6 +710,22 @@
       >( arg , arg_priority );
 }
 
+template< typename E , typename F >
+Kokkos::Impl::
+  TaskPolicyData< Kokkos::Impl::TaskBase<void,void,void>::TaskTeam , F >
+KOKKOS_INLINE_FUNCTION
+TaskTeam( TaskScheduler<E> const & arg_scheduler
+        , F                const & arg_future
+        , typename std::enable_if< Kokkos::is_future<F>::value ,
+            TaskPriority >::type const & arg_priority = TaskPriority::Regular
+        )
+{
+  return
+    Kokkos::Impl::TaskPolicyData
+      < Kokkos::Impl::TaskBase<void,void,void>::TaskTeam , F >
+        ( arg_scheduler , arg_future , arg_priority );
+}
+
 // Construct a TaskSingle execution policy
 
 template< typename T >
@@ -721,6 +751,22 @@
       >( arg , arg_priority );
 }
 
+template< typename E , typename F >
+Kokkos::Impl::
+  TaskPolicyData< Kokkos::Impl::TaskBase<void,void,void>::TaskSingle , F >
+KOKKOS_INLINE_FUNCTION
+TaskSingle( TaskScheduler<E> const & arg_scheduler
+          , F                const & arg_future
+          , typename std::enable_if< Kokkos::is_future<F>::value ,
+              TaskPriority >::type const & arg_priority = TaskPriority::Regular
+          )
+{
+  return
+    Kokkos::Impl::TaskPolicyData
+      < Kokkos::Impl::TaskBase<void,void,void>::TaskSingle , F >
+        ( arg_scheduler , arg_future , arg_priority );
+}
+
 //----------------------------------------------------------------------------
 
 /**\brief  A host control thread spawns a task with options
@@ -849,3 +895,4 @@
 
 #endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
 #endif /* #ifndef KOKKOS_TASKSCHEDULER_HPP */
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_Threads.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_Threads.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_Threads.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_Threads.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,9 +44,10 @@
 #ifndef KOKKOS_THREADS_HPP
 #define KOKKOS_THREADS_HPP
 
-#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_THREADS )
 
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#include <Kokkos_Core_fwd.hpp>
 
 #include <cstddef>
 #include <iosfwd>
@@ -178,6 +179,7 @@
   inline static unsigned max_hardware_threads() { return thread_pool_size(0); }
   KOKKOS_INLINE_FUNCTION static unsigned hardware_thread_id() { return thread_pool_rank(); }
 
+  static const char* name();
   //@}
   //----------------------------------------
 };
@@ -190,7 +192,7 @@
 namespace Impl {
 
 template<>
-struct MemorySpaceAccess 
+struct MemorySpaceAccess
   < Kokkos::Threads::memory_space
   , Kokkos::Threads::scratch_memory_space
   >
@@ -227,6 +229,6 @@
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
-#endif /* #if defined( KOKKOS_ENABLE_PTHREAD ) */
+#endif /* #if defined( KOKKOS_ENABLE_THREADS ) */
 #endif /* #define KOKKOS_THREADS_HPP */
 
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_Timer.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_Timer.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_Timer.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_Timer.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,7 +44,7 @@
 #ifndef KOKKOS_TIMER_HPP
 #define KOKKOS_TIMER_HPP
 
-#include <stddef.h>
+#include <cstddef>
 
 #ifdef _MSC_VER
 #undef KOKKOS_ENABLE_LIBRT
@@ -110,3 +110,4 @@
 } // namespace Kokkos
 
 #endif /* #ifndef KOKKOS_TIMER_HPP */
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_Vectorization.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_Vectorization.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_Vectorization.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_Vectorization.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -51,3 +51,4 @@
 #endif
 
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Kokkos_View.hpp lammps-20Jun17/lib/kokkos/core/src/Kokkos_View.hpp
--- lammps-19May17/lib/kokkos/core/src/Kokkos_View.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Kokkos_View.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -625,7 +625,7 @@
 
 #define KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( ARG ) \
   View::template verify_space< Kokkos::Impl::ActiveExecutionMemorySpace >::check(); \
-  Kokkos::Impl::view_verify_operator_bounds ARG ;
+  Kokkos::Impl::view_verify_operator_bounds< typename traits::memory_space > ARG ;
 
 #else
 
@@ -646,12 +646,7 @@
                           ), reference_type >::type
   operator()( Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,args...) )
       return m_map.reference();
     }
 
@@ -669,12 +664,7 @@
   operator()( const I0 & i0
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,args...) )
       return m_map.reference(i0);
     }
 
@@ -690,13 +680,7 @@
   operator()( const I0 & i0
             , Args ... args ) const
     {
-
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,args...) )
       return m_map.m_handle[ i0 ];
     }
 
@@ -712,12 +696,7 @@
   operator()( const I0 & i0
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,args...) )
       return m_map.m_handle[ m_map.m_offset.m_stride.S0 * i0 ];
     }
 
@@ -733,12 +712,7 @@
     ), reference_type >::type
   operator[]( const I0 & i0 ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0) )
       return m_map.reference(i0);
     }
 
@@ -752,12 +726,7 @@
     ), reference_type >::type
   operator[]( const I0 & i0 ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0) )
       return m_map.m_handle[ i0 ];
     }
 
@@ -771,12 +740,7 @@
     ), reference_type >::type
   operator[]( const I0 & i0 ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0) )
       return m_map.m_handle[ m_map.m_offset.m_stride.S0 * i0 ];
     }
 
@@ -794,12 +758,7 @@
   operator()( const I0 & i0 , const I1 & i1
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,args...) )
       return m_map.reference(i0,i1);
     }
 
@@ -815,12 +774,7 @@
   operator()( const I0 & i0 , const I1 & i1
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,args...) )
       return m_map.m_handle[ i0 + m_map.m_offset.m_dim.N0 * i1 ];
     }
 
@@ -836,12 +790,7 @@
   operator()( const I0 & i0 , const I1 & i1
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,args...) )
       return m_map.m_handle[ i0 + m_map.m_offset.m_stride * i1 ];
     }
 
@@ -857,12 +806,7 @@
   operator()( const I0 & i0 , const I1 & i1
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,args...) )
       return m_map.m_handle[ i1 + m_map.m_offset.m_dim.N1 * i0 ];
     }
 
@@ -878,12 +822,7 @@
   operator()( const I0 & i0 , const I1 & i1
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,args...) )
       return m_map.m_handle[ i1 + m_map.m_offset.m_stride * i0 ];
     }
 
@@ -899,12 +838,7 @@
   operator()( const I0 & i0 , const I1 & i1
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,args...) )
       return m_map.m_handle[ i0 * m_map.m_offset.m_stride.S0 +
                              i1 * m_map.m_offset.m_stride.S1 ];
     }
@@ -923,12 +857,7 @@
   operator()( const I0 & i0 , const I1 & i1 , const I2 & i2
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,args...) )
       return m_map.m_handle[ m_map.m_offset(i0,i1,i2) ];
     }
 
@@ -943,12 +872,7 @@
   operator()( const I0 & i0 , const I1 & i1 , const I2 & i2
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,args...) )
       return m_map.reference(i0,i1,i2);
     }
 
@@ -966,12 +890,7 @@
   operator()( const I0 & i0 , const I1 & i1 , const I2 & i2 , const I3 & i3
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,args...) )
       return m_map.m_handle[ m_map.m_offset(i0,i1,i2,i3) ];
     }
 
@@ -986,12 +905,7 @@
   operator()( const I0 & i0 , const I1 & i1 , const I2 & i2 , const I3 & i3
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,args...) )
       return m_map.reference(i0,i1,i2,i3);
     }
 
@@ -1011,12 +925,7 @@
             , const I4 & i4
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,args...) )
       return m_map.m_handle[ m_map.m_offset(i0,i1,i2,i3,i4) ];
     }
 
@@ -1033,12 +942,7 @@
             , const I4 & i4
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,args...) )
       return m_map.reference(i0,i1,i2,i3,i4);
     }
 
@@ -1058,12 +962,7 @@
             , const I4 & i4 , const I5 & i5
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,i5,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,i5,args...) )
       return m_map.m_handle[ m_map.m_offset(i0,i1,i2,i3,i4,i5) ];
     }
 
@@ -1080,12 +979,7 @@
             , const I4 & i4 , const I5 & i5
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,i5,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,i5,args...) )
       return m_map.reference(i0,i1,i2,i3,i4,i5);
     }
 
@@ -1105,12 +999,7 @@
             , const I4 & i4 , const I5 & i5 , const I6 & i6
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,i5,i6,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5,i6,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,i5,i6,args...) )
       return m_map.m_handle[ m_map.m_offset(i0,i1,i2,i3,i4,i5,i6) ];
     }
 
@@ -1127,12 +1016,7 @@
             , const I4 & i4 , const I5 & i5 , const I6 & i6
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,i5,i6,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5,i6,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,i5,i6,args...) )
       return m_map.reference(i0,i1,i2,i3,i4,i5,i6);
     }
 
@@ -1152,12 +1036,7 @@
             , const I4 & i4 , const I5 & i5 , const I6 & i6 , const I7 & i7
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,i5,i6,i7,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5,i6,i7,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,i5,i6,i7,args...) )
       return m_map.m_handle[ m_map.m_offset(i0,i1,i2,i3,i4,i5,i6,i7) ];
     }
 
@@ -1174,12 +1053,7 @@
             , const I4 & i4 , const I5 & i5 , const I6 & i6 , const I7 & i7
             , Args ... args ) const
     {
-      #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,i5,i6,i7,args...) )
-      #else
-        KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5,i6,i7,args...) )
-      #endif
-
+      KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,i5,i6,i7,args...) )
       return m_map.reference(i0,i1,i2,i3,i4,i5,i6,i7);
     }
 
diff -Naur lammps-19May17/lib/kokkos/core/src/Makefile lammps-20Jun17/lib/kokkos/core/src/Makefile
--- lammps-19May17/lib/kokkos/core/src/Makefile	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Makefile	2017-06-15 09:50:15.051966000 -0600
@@ -9,14 +9,14 @@
 	echo "End Build"
 
 ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
-  CXX = $(KOKKOS_PATH)/config/nvcc_wrapper
+  CXX = $(KOKKOS_PATH)/bin/nvcc_wrapper
 else
   CXX = g++
 endif
 
 CXXFLAGS = -O3
 LINK ?= $(CXX)
-LDFLAGS ?= 
+LDFLAGS ?=
 
 include $(KOKKOS_PATH)/Makefile.kokkos
 
@@ -66,7 +66,7 @@
   KOKKOS_DEBUG_CMAKE = ON
 endif
 
-messages: 
+messages:
 	echo "Start Build"
 
 build-makefile-kokkos:
@@ -80,13 +80,13 @@
 	echo "KOKKOS_CXX_STANDARD = $(KOKKOS_CXX_STANDARD)" >> Makefile.kokkos
 	echo "KOKKOS_OPTIONS = $(KOKKOS_OPTIONS)" >> Makefile.kokkos
 	echo "KOKKOS_CUDA_OPTIONS = $(KOKKOS_CUDA_OPTIONS)" >> Makefile.kokkos
-	echo "CXX ?= $(CXX)" >> Makefile.kokkos 
+	echo "CXX ?= $(CXX)" >> Makefile.kokkos
 	echo "NVCC_WRAPPER ?= $(PREFIX)/bin/nvcc_wrapper" >> Makefile.kokkos
-	echo "" >> Makefile.kokkos  
+	echo "" >> Makefile.kokkos
 	echo "#Source and Header files of Kokkos relative to KOKKOS_PATH" >> Makefile.kokkos
 	echo "KOKKOS_HEADERS = $(KOKKOS_HEADERS)" >> Makefile.kokkos
 	echo "KOKKOS_SRC = $(KOKKOS_SRC)" >> Makefile.kokkos
-	echo "" >> Makefile.kokkos  
+	echo "" >> Makefile.kokkos
 	echo "#Variables used in application Makefiles" >> Makefile.kokkos
 	echo "KOKKOS_CPP_DEPENDS = $(KOKKOS_CPP_DEPENDS)" >> Makefile.kokkos
 	echo "KOKKOS_CXXFLAGS = $(KOKKOS_CXXFLAGS)" >> Makefile.kokkos
@@ -133,11 +133,11 @@
 	echo "else()" >> kokkos.cmake
 	echo '  set(NVCC_WRAPPER $$ENV{NVCC_WRAPPER} CACHE FILEPATH "Path to command nvcc_wrapper")' >> kokkos.cmake
 	echo "endif()" >> kokkos.cmake
-	echo "" >> kokkos.cmake  
+	echo "" >> kokkos.cmake
 	echo "#Source and Header files of Kokkos relative to KOKKOS_PATH" >> kokkos.cmake
 	echo "set(KOKKOS_HEADERS \"$(KOKKOS_HEADERS)\" CACHE STRING \"Kokkos headers list\")" >> kokkos.cmake
 	echo "set(KOKKOS_SRC \"$(KOKKOS_SRC)\" CACHE STRING \"Kokkos source list\")" >> kokkos.cmake
-	echo "" >> kokkos.cmake  
+	echo "" >> kokkos.cmake
 	echo "#Variables used in application Makefiles" >> kokkos.cmake
 	echo "set(KOKKOS_CPP_DEPENDS \"$(KOKKOS_CPP_DEPENDS)\" CACHE STRING \"\")" >> kokkos.cmake
 	echo "set(KOKKOS_CXXFLAGS \"$(KOKKOS_CXXFLAGS)\" CACHE STRING \"\")" >> kokkos.cmake
@@ -164,7 +164,7 @@
 
 build-lib: build-makefile-kokkos build-cmake-kokkos $(KOKKOS_LINK_DEPENDS)
 
-mkdir: 
+mkdir:
 	mkdir -p $(PREFIX)
 	mkdir -p $(PREFIX)/bin
 	mkdir -p $(PREFIX)/include
@@ -187,7 +187,7 @@
 	mkdir -p $(PREFIX)/include/OpenMP
 	cp $(COPY_FLAG) $(KOKKOS_HEADERS_OPENMP) $(PREFIX)/include/OpenMP
 
-install: mkdir $(CONDITIONAL_COPIES) build-lib 
+install: mkdir $(CONDITIONAL_COPIES) build-lib
 	cp $(COPY_FLAG) $(NVCC_WRAPPER) $(PREFIX)/bin
 	cp $(COPY_FLAG) $(KOKKOS_HEADERS_INCLUDE) $(PREFIX)/include
 	cp $(COPY_FLAG) $(KOKKOS_HEADERS_INCLUDE_IMPL) $(PREFIX)/include/impl
diff -Naur lammps-19May17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp lammps-20Jun17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
--- lammps-19May17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,469 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_OPENMP )
+
+#include <cstdio>
+#include <limits>
+#include <iostream>
+#include <vector>
+#include <Kokkos_Core.hpp>
+#include <impl/Kokkos_Error.hpp>
+#include <iostream>
+#include <impl/Kokkos_CPUDiscovery.hpp>
+#include <impl/Kokkos_Profiling_Interface.hpp>
+
+
+namespace Kokkos {
+namespace Impl {
+namespace {
+
+KOKKOS_INLINE_FUNCTION
+int kokkos_omp_in_parallel();
+
+int kokkos_omp_in_critical_region = ( Kokkos::HostSpace::register_in_parallel( kokkos_omp_in_parallel ) , 0 );
+
+KOKKOS_INLINE_FUNCTION
+int kokkos_omp_in_parallel()
+{
+#ifndef __CUDA_ARCH__
+  return omp_in_parallel() && ! kokkos_omp_in_critical_region ;
+#else
+  return 0;
+#endif
+}
+
+bool s_using_hwloc = false;
+
+} // namespace
+} // namespace Impl
+} // namespace Kokkos
+
+
+namespace Kokkos {
+namespace Impl {
+
+int OpenMPExec::m_map_rank[ OpenMPExec::MAX_THREAD_COUNT ] = { 0 };
+
+int OpenMPExec::m_pool_topo[ 4 ] = { 0 };
+
+HostThreadTeamData * OpenMPExec::m_pool[ OpenMPExec::MAX_THREAD_COUNT ] = { 0 };
+
+void OpenMPExec::verify_is_process( const char * const label )
+{
+  if ( omp_in_parallel() ) {
+    std::string msg( label );
+    msg.append( " ERROR: in parallel" );
+    Kokkos::Impl::throw_runtime_exception( msg );
+  }
+}
+
+void OpenMPExec::verify_initialized( const char * const label )
+{
+  if ( 0 == m_pool[0] ) {
+    std::string msg( label );
+    msg.append( " ERROR: not initialized" );
+    Kokkos::Impl::throw_runtime_exception( msg );
+  }
+
+  if ( omp_get_max_threads() != Kokkos::OpenMP::thread_pool_size(0) ) {
+    std::string msg( label );
+    msg.append( " ERROR: Initialized but threads modified inappropriately" );
+    Kokkos::Impl::throw_runtime_exception( msg );
+  }
+
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+void OpenMPExec::clear_thread_data()
+{
+  const size_t member_bytes =
+    sizeof(int64_t) *
+    HostThreadTeamData::align_to_int64( sizeof(HostThreadTeamData) );
+
+  const int old_alloc_bytes =
+    m_pool[0] ? ( member_bytes + m_pool[0]->scratch_bytes() ) : 0 ;
+
+  Kokkos::HostSpace space ;
+
+#pragma omp parallel
+  {
+    const int rank = m_map_rank[ omp_get_thread_num() ];
+
+    if ( 0 != m_pool[rank] ) {
+
+      m_pool[rank]->disband_pool();
+
+      space.deallocate( m_pool[rank] , old_alloc_bytes );
+
+      m_pool[rank] = 0 ;
+    }
+  }
+/* END #pragma omp parallel */
+}
+
+void OpenMPExec::resize_thread_data( size_t pool_reduce_bytes
+                                   , size_t team_reduce_bytes
+                                   , size_t team_shared_bytes
+                                   , size_t thread_local_bytes )
+{
+  const size_t member_bytes =
+    sizeof(int64_t) *
+    HostThreadTeamData::align_to_int64( sizeof(HostThreadTeamData) );
+
+  HostThreadTeamData * root = m_pool[0] ;
+
+  const size_t old_pool_reduce  = root ? root->pool_reduce_bytes() : 0 ;
+  const size_t old_team_reduce  = root ? root->team_reduce_bytes() : 0 ;
+  const size_t old_team_shared  = root ? root->team_shared_bytes() : 0 ;
+  const size_t old_thread_local = root ? root->thread_local_bytes() : 0 ;
+  const size_t old_alloc_bytes  = root ? ( member_bytes + root->scratch_bytes() ) : 0 ;
+
+  // Allocate if any of the old allocation is tool small:
+
+  const bool allocate = ( old_pool_reduce  < pool_reduce_bytes ) ||
+                        ( old_team_reduce  < team_reduce_bytes ) ||
+                        ( old_team_shared  < team_shared_bytes ) ||
+                        ( old_thread_local < thread_local_bytes );
+
+  if ( allocate ) {
+
+    if ( pool_reduce_bytes < old_pool_reduce ) { pool_reduce_bytes = old_pool_reduce ; }
+    if ( team_reduce_bytes < old_team_reduce ) { team_reduce_bytes = old_team_reduce ; }
+    if ( team_shared_bytes < old_team_shared ) { team_shared_bytes = old_team_shared ; }
+    if ( thread_local_bytes < old_thread_local ) { thread_local_bytes = old_thread_local ; }
+
+    const size_t alloc_bytes =
+      member_bytes +
+      HostThreadTeamData::scratch_size( pool_reduce_bytes
+                                      , team_reduce_bytes
+                                      , team_shared_bytes
+                                      , thread_local_bytes );
+
+    const int pool_size = omp_get_max_threads();
+
+    Kokkos::HostSpace space ;
+
+#pragma omp parallel
+    {
+      const int rank = m_map_rank[ omp_get_thread_num() ];
+
+      if ( 0 != m_pool[rank] ) {
+
+        m_pool[rank]->disband_pool();
+
+        space.deallocate( m_pool[rank] , old_alloc_bytes );
+      }
+
+      void * const ptr = space.allocate( alloc_bytes );
+
+      m_pool[ rank ] = new( ptr ) HostThreadTeamData();
+
+      m_pool[ rank ]->
+        scratch_assign( ((char *)ptr) + member_bytes
+                      , alloc_bytes
+                      , pool_reduce_bytes
+                      , team_reduce_bytes
+                      , team_shared_bytes
+                      , thread_local_bytes );
+    }
+/* END #pragma omp parallel */
+
+    HostThreadTeamData::organize_pool( m_pool , pool_size );
+  }
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+//----------------------------------------------------------------------------
+
+int OpenMP::is_initialized()
+{ return 0 != Impl::OpenMPExec::m_pool[0]; }
+
+void OpenMP::initialize( unsigned thread_count ,
+                         unsigned use_numa_count ,
+                         unsigned use_cores_per_numa )
+{
+  // Before any other call to OMP query the maximum number of threads
+  // and save the value for re-initialization unit testing.
+
+  // Using omp_get_max_threads(); is problematic in conjunction with
+  // Hwloc on Intel (essentially an initial call to the OpenMP runtime
+  // without a parallel region before will set a process mask for a single core
+  // The runtime will than bind threads for a parallel region to other cores on the
+  // entering the first parallel region and make the process mask the aggregate of
+  // the thread masks. The intend seems to be to make serial code run fast, if you
+  // compile with OpenMP enabled but don't actually use parallel regions or so
+  // static int omp_max_threads = omp_get_max_threads();
+  int nthreads = 0;
+  #pragma omp parallel
+  {
+    #pragma omp atomic
+    nthreads++;
+  }
+
+  static int omp_max_threads = nthreads;
+
+  const bool is_initialized = 0 != Impl::OpenMPExec::m_pool[0] ;
+
+  bool thread_spawn_failed = false ;
+
+  if ( ! is_initialized ) {
+
+    // Use hwloc thread pinning if concerned with locality.
+    // If spreading threads across multiple NUMA regions.
+    // If hyperthreading is enabled.
+    Impl::s_using_hwloc = hwloc::available() && (
+                            ( 1 < Kokkos::hwloc::get_available_numa_count() ) ||
+                            ( 1 < Kokkos::hwloc::get_available_threads_per_core() ) );
+
+    std::pair<unsigned,unsigned> threads_coord[ Impl::OpenMPExec::MAX_THREAD_COUNT ];
+
+    // If hwloc available then use it's maximum value.
+
+    if ( thread_count == 0 ) {
+      thread_count = Impl::s_using_hwloc
+      ? Kokkos::hwloc::get_available_numa_count() *
+        Kokkos::hwloc::get_available_cores_per_numa() *
+        Kokkos::hwloc::get_available_threads_per_core()
+      : omp_max_threads ;
+    }
+
+    if(Impl::s_using_hwloc)
+      hwloc::thread_mapping( "Kokkos::OpenMP::initialize" ,
+                           false /* do not allow asynchronous */ ,
+                           thread_count ,
+                           use_numa_count ,
+                           use_cores_per_numa ,
+                           threads_coord );
+
+    // Spawn threads:
+
+    omp_set_num_threads( thread_count );
+
+    // Verify OMP interaction:
+    if ( int(thread_count) != omp_get_max_threads() ) {
+      thread_spawn_failed = true ;
+    }
+
+    // Verify spawning and bind threads:
+#pragma omp parallel
+    {
+#pragma omp critical
+      {
+        if ( int(thread_count) != omp_get_num_threads() ) {
+          thread_spawn_failed = true ;
+        }
+
+        // Call to 'bind_this_thread' is not thread safe so place this whole block in a critical region.
+        // Call to 'new' may not be thread safe as well.
+
+        const unsigned omp_rank    = omp_get_thread_num();
+        const unsigned thread_r    = Impl::s_using_hwloc && Kokkos::hwloc::can_bind_threads()
+                                   ? Kokkos::hwloc::bind_this_thread( thread_count , threads_coord )
+                                   : omp_rank ;
+
+        Impl::OpenMPExec::m_map_rank[ omp_rank ] = thread_r ;
+      }
+/* END #pragma omp critical */
+    }
+/* END #pragma omp parallel */
+
+    if ( ! thread_spawn_failed ) {
+      Impl::OpenMPExec::m_pool_topo[0] = thread_count ;
+      Impl::OpenMPExec::m_pool_topo[1] = Impl::s_using_hwloc ? thread_count / use_numa_count : thread_count;
+      Impl::OpenMPExec::m_pool_topo[2] = Impl::s_using_hwloc ? thread_count / ( use_numa_count * use_cores_per_numa ) : 1;
+
+      // New, unified host thread team data:
+      {
+        size_t pool_reduce_bytes  =   32 * thread_count ;
+        size_t team_reduce_bytes  =   32 * thread_count ;
+        size_t team_shared_bytes  = 1024 * thread_count ;
+        size_t thread_local_bytes = 1024 ;
+
+        Impl::OpenMPExec::resize_thread_data( pool_reduce_bytes
+                                            , team_reduce_bytes
+                                            , team_shared_bytes
+                                            , thread_local_bytes
+                                            );
+      }
+    }
+  }
+
+  if ( is_initialized || thread_spawn_failed ) {
+    std::string msg("Kokkos::OpenMP::initialize ERROR");
+
+    if ( is_initialized ) { msg.append(" : already initialized"); }
+    if ( thread_spawn_failed ) { msg.append(" : failed spawning threads"); }
+
+    Kokkos::Impl::throw_runtime_exception(msg);
+  }
+
+  // Check for over-subscription
+  //if( Impl::mpi_ranks_per_node() * long(thread_count) > Impl::processors_per_node() ) {
+  //  std::cout << "Kokkos::OpenMP::initialize WARNING: You are likely oversubscribing your CPU cores." << std::endl;
+  //  std::cout << "                                    Detected: " << Impl::processors_per_node() << " cores per node." << std::endl;
+  //  std::cout << "                                    Detected: " << Impl::mpi_ranks_per_node() << " MPI_ranks per node." << std::endl;
+  //  std::cout << "                                    Requested: " << thread_count << " threads per process." << std::endl;
+  //}
+  // Init the array for used for arbitrarily sized atomics
+  Impl::init_lock_array_host_space();
+
+  #if defined(KOKKOS_ENABLE_PROFILING)
+    Kokkos::Profiling::initialize();
+  #endif
+}
+
+//----------------------------------------------------------------------------
+
+void OpenMP::finalize()
+{
+  Impl::OpenMPExec::verify_initialized( "OpenMP::finalize" );
+  Impl::OpenMPExec::verify_is_process( "OpenMP::finalize" );
+
+  // New, unified host thread team data:
+  Impl::OpenMPExec::clear_thread_data();
+
+  Impl::OpenMPExec::m_pool_topo[0] = 0 ;
+  Impl::OpenMPExec::m_pool_topo[1] = 0 ;
+  Impl::OpenMPExec::m_pool_topo[2] = 0 ;
+
+  omp_set_num_threads(1);
+
+  if ( Impl::s_using_hwloc && Kokkos::hwloc::can_bind_threads() ) {
+    hwloc::unbind_this_thread();
+  }
+
+  #if defined(KOKKOS_ENABLE_PROFILING)
+    Kokkos::Profiling::finalize();
+  #endif
+}
+
+//----------------------------------------------------------------------------
+
+void OpenMP::print_configuration( std::ostream & s , const bool detail )
+{
+  Impl::OpenMPExec::verify_is_process( "OpenMP::print_configuration" );
+
+  s << "Kokkos::OpenMP" ;
+
+#if defined( KOKKOS_ENABLE_OPENMP )
+  s << " KOKKOS_ENABLE_OPENMP" ;
+#endif
+#if defined( KOKKOS_ENABLE_HWLOC )
+
+  const unsigned numa_count_       = Kokkos::hwloc::get_available_numa_count();
+  const unsigned cores_per_numa   = Kokkos::hwloc::get_available_cores_per_numa();
+  const unsigned threads_per_core = Kokkos::hwloc::get_available_threads_per_core();
+
+  s << " hwloc[" << numa_count_ << "x" << cores_per_numa << "x" << threads_per_core << "]"
+    << " hwloc_binding_" << ( Impl::s_using_hwloc ? "enabled" : "disabled" )
+    ;
+#endif
+
+  const bool is_initialized = 0 != Impl::OpenMPExec::m_pool[0] ;
+
+  if ( is_initialized ) {
+    const int numa_count      = Kokkos::Impl::OpenMPExec::m_pool_topo[0] / Kokkos::Impl::OpenMPExec::m_pool_topo[1] ;
+    const int core_per_numa   = Kokkos::Impl::OpenMPExec::m_pool_topo[1] / Kokkos::Impl::OpenMPExec::m_pool_topo[2] ;
+    const int thread_per_core = Kokkos::Impl::OpenMPExec::m_pool_topo[2] ;
+
+    s << " thread_pool_topology[ " << numa_count
+      << " x " << core_per_numa
+      << " x " << thread_per_core
+      << " ]"
+      << std::endl ;
+
+    if ( detail ) {
+      std::vector< std::pair<unsigned,unsigned> > coord( Kokkos::Impl::OpenMPExec::m_pool_topo[0] );
+
+#pragma omp parallel
+      {
+#pragma omp critical
+        {
+          coord[ omp_get_thread_num() ] = hwloc::get_this_thread_coordinate();
+        }
+/* END #pragma omp critical */
+      }
+/* END #pragma omp parallel */
+
+      for ( unsigned i = 0 ; i < coord.size() ; ++i ) {
+        s << "  thread omp_rank[" << i << "]"
+          << " kokkos_rank[" << Impl::OpenMPExec::m_map_rank[ i ] << "]"
+          << " hwloc_coord[" << coord[i].first << "." << coord[i].second << "]"
+          << std::endl ;
+      }
+    }
+  }
+  else {
+    s << " not initialized" << std::endl ;
+  }
+}
+
+int OpenMP::concurrency() {
+  return thread_pool_size(0);
+}
+
+const char* OpenMP::name() { return "OpenMP"; }
+
+} // namespace Kokkos
+
+#else
+void KOKKOS_CORE_SRC_OPENMP_EXEC_PREVENT_LINK_ERROR() {}
+#endif //KOKKOS_ENABLE_OPENMP
+
diff -Naur lammps-19May17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp lammps-20Jun17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
--- lammps-19May17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,354 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMPEXEC_HPP
+#define KOKKOS_OPENMPEXEC_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_OPENMP )
+
+#include <Kokkos_OpenMP.hpp>
+
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_HostThreadTeam.hpp>
+
+#include <Kokkos_Atomic.hpp>
+
+#include <iostream>
+#include <sstream>
+#include <fstream>
+
+#include <omp.h>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+/** \brief  Data for OpenMP thread execution */
+
+class OpenMPExec {
+public:
+
+  friend class Kokkos::OpenMP ;
+
+  enum { MAX_THREAD_COUNT = 4096 };
+
+private:
+
+  static int          m_pool_topo[ 4 ];
+  static int          m_map_rank[ MAX_THREAD_COUNT ];
+
+  static HostThreadTeamData * m_pool[ MAX_THREAD_COUNT ];
+
+  static
+  void clear_thread_data();
+
+public:
+
+  // Topology of a cache coherent thread pool:
+  //   TOTAL = NUMA x GRAIN
+  //   pool_size( depth = 0 )
+  //   pool_size(0) = total number of threads
+  //   pool_size(1) = number of threads per NUMA
+  //   pool_size(2) = number of threads sharing finest grain memory hierarchy
+
+  inline static
+  int pool_size( int depth = 0 ) { return m_pool_topo[ depth ]; }
+
+  static void finalize();
+
+  static void initialize( const unsigned team_count ,
+                          const unsigned threads_per_team ,
+                          const unsigned numa_count ,
+                          const unsigned cores_per_numa );
+
+  static void verify_is_process( const char * const );
+  static void verify_initialized( const char * const );
+
+
+  static
+  void resize_thread_data( size_t pool_reduce_bytes
+                         , size_t team_reduce_bytes
+                         , size_t team_shared_bytes
+                         , size_t thread_local_bytes );
+
+  inline static
+  HostThreadTeamData * get_thread_data() noexcept
+    { return m_pool[ m_map_rank[ omp_get_thread_num() ] ]; }
+
+  inline static
+  HostThreadTeamData * get_thread_data( int i ) noexcept
+    { return m_pool[i]; }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class ... Properties >
+class TeamPolicyInternal< Kokkos::OpenMP, Properties ... >: public PolicyTraits<Properties ...>
+{
+public:
+
+  //! Tag this class as a kokkos execution policy
+  typedef TeamPolicyInternal      execution_policy ;
+
+  typedef PolicyTraits<Properties ... > traits;
+
+  TeamPolicyInternal& operator = (const TeamPolicyInternal& p) {
+    m_league_size = p.m_league_size;
+    m_team_size = p.m_team_size;
+    m_team_alloc = p.m_team_alloc;
+    m_team_iter = p.m_team_iter;
+    m_team_scratch_size[0] = p.m_team_scratch_size[0];
+    m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
+    m_team_scratch_size[1] = p.m_team_scratch_size[1];
+    m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
+    m_chunk_size = p.m_chunk_size;
+    return *this;
+  }
+
+  //----------------------------------------
+
+  template< class FunctorType >
+  inline static
+  int team_size_max( const FunctorType & ) {
+      int pool_size = traits::execution_space::thread_pool_size(1);
+      int max_host_team_size =  Impl::HostThreadTeamData::max_team_members;
+      return pool_size<max_host_team_size?pool_size:max_host_team_size;
+    }
+
+  template< class FunctorType >
+  inline static
+  int team_size_recommended( const FunctorType & )
+    { return traits::execution_space::thread_pool_size(2); }
+
+  template< class FunctorType >
+  inline static
+  int team_size_recommended( const FunctorType &, const int& )
+    { return traits::execution_space::thread_pool_size(2); }
+
+  //----------------------------------------
+
+private:
+
+  int m_league_size ;
+  int m_team_size ;
+  int m_team_alloc ;
+  int m_team_iter ;
+
+  size_t m_team_scratch_size[2];
+  size_t m_thread_scratch_size[2];
+
+  int m_chunk_size;
+
+  inline void init( const int league_size_request
+                  , const int team_size_request )
+    {
+      const int pool_size  = traits::execution_space::thread_pool_size(0);
+      const int max_host_team_size =  Impl::HostThreadTeamData::max_team_members;
+      const int team_max   = pool_size<max_host_team_size?pool_size:max_host_team_size;
+      const int team_grain = traits::execution_space::thread_pool_size(2);
+
+      m_league_size = league_size_request ;
+
+      m_team_size = team_size_request < team_max ?
+                    team_size_request : team_max ;
+
+      // Round team size up to a multiple of 'team_gain'
+      const int team_size_grain = team_grain * ( ( m_team_size + team_grain - 1 ) / team_grain );
+      const int team_count      = pool_size / team_size_grain ;
+
+      // Constraint : pool_size = m_team_alloc * team_count
+      m_team_alloc = pool_size / team_count ;
+
+      // Maxumum number of iterations each team will take:
+      m_team_iter  = ( m_league_size + team_count - 1 ) / team_count ;
+
+      set_auto_chunk_size();
+    }
+
+public:
+
+  inline int team_size()   const { return m_team_size ; }
+  inline int league_size() const { return m_league_size ; }
+
+  inline size_t scratch_size(const int& level, int team_size_ = -1) const {
+    if(team_size_ < 0) team_size_ = m_team_size;
+    return m_team_scratch_size[level] + team_size_*m_thread_scratch_size[level] ;
+  }
+
+  /** \brief  Specify league size, request team size */
+  TeamPolicyInternal( typename traits::execution_space &
+            , int league_size_request
+            , int team_size_request
+            , int /* vector_length_request */ = 1 )
+            : m_team_scratch_size { 0 , 0 }
+            , m_thread_scratch_size { 0 , 0 }
+            , m_chunk_size(0)
+    { init( league_size_request , team_size_request ); }
+
+  TeamPolicyInternal( typename traits::execution_space &
+            , int league_size_request
+            , const Kokkos::AUTO_t & /* team_size_request */
+            , int /* vector_length_request */ = 1)
+            : m_team_scratch_size { 0 , 0 }
+            , m_thread_scratch_size { 0 , 0 }
+            , m_chunk_size(0)
+    { init( league_size_request , traits::execution_space::thread_pool_size(2) ); }
+
+  TeamPolicyInternal( int league_size_request
+            , int team_size_request
+            , int /* vector_length_request */ = 1 )
+            : m_team_scratch_size { 0 , 0 }
+            , m_thread_scratch_size { 0 , 0 }
+            , m_chunk_size(0)
+    { init( league_size_request , team_size_request ); }
+
+  TeamPolicyInternal( int league_size_request
+            , const Kokkos::AUTO_t & /* team_size_request */
+            , int /* vector_length_request */ = 1 )
+            : m_team_scratch_size { 0 , 0 }
+            , m_thread_scratch_size { 0 , 0 }
+            , m_chunk_size(0)
+    { init( league_size_request , traits::execution_space::thread_pool_size(2) ); }
+
+  inline int team_alloc() const { return m_team_alloc ; }
+  inline int team_iter()  const { return m_team_iter ; }
+
+  inline int chunk_size() const { return m_chunk_size ; }
+
+  /** \brief set chunk_size to a discrete value*/
+  inline TeamPolicyInternal set_chunk_size(typename traits::index_type chunk_size_) const {
+    TeamPolicyInternal p = *this;
+    p.m_chunk_size = chunk_size_;
+    return p;
+  }
+
+  inline TeamPolicyInternal set_scratch_size(const int& level, const PerTeamValue& per_team) const {
+    TeamPolicyInternal p = *this;
+    p.m_team_scratch_size[level] = per_team.value;
+    return p;
+  };
+
+  inline TeamPolicyInternal set_scratch_size(const int& level, const PerThreadValue& per_thread) const {
+    TeamPolicyInternal p = *this;
+    p.m_thread_scratch_size[level] = per_thread.value;
+    return p;
+  };
+
+  inline TeamPolicyInternal set_scratch_size(const int& level, const PerTeamValue& per_team, const PerThreadValue& per_thread) const {
+    TeamPolicyInternal p = *this;
+    p.m_team_scratch_size[level] = per_team.value;
+    p.m_thread_scratch_size[level] = per_thread.value;
+    return p;
+  };
+
+private:
+  /** \brief finalize chunk_size if it was set to AUTO*/
+  inline void set_auto_chunk_size() {
+
+    int concurrency = traits::execution_space::thread_pool_size(0)/m_team_alloc;
+    if( concurrency==0 ) concurrency=1;
+
+    if(m_chunk_size > 0) {
+      if(!Impl::is_integral_power_of_two( m_chunk_size ))
+        Kokkos::abort("TeamPolicy blocking granularity must be power of two" );
+    }
+
+    int new_chunk_size = 1;
+    while(new_chunk_size*100*concurrency < m_league_size)
+      new_chunk_size *= 2;
+    if(new_chunk_size < 128) {
+      new_chunk_size = 1;
+      while( (new_chunk_size*40*concurrency < m_league_size ) && (new_chunk_size<128) )
+        new_chunk_size*=2;
+    }
+    m_chunk_size = new_chunk_size;
+  }
+
+public:
+  typedef Impl::HostThreadTeamMember< Kokkos::OpenMP > member_type ;
+};
+} // namespace Impl
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+inline
+bool OpenMP::in_parallel()
+{ return omp_in_parallel(); }
+
+inline
+int OpenMP::thread_pool_size( int depth )
+{
+  return Impl::OpenMPExec::pool_size(depth);
+}
+
+KOKKOS_INLINE_FUNCTION
+int OpenMP::thread_pool_rank()
+{
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+  return Impl::OpenMPExec::m_map_rank[ omp_get_thread_num() ];
+#else
+  return -1 ;
+#endif
+}
+
+} // namespace Kokkos
+
+#endif
+#endif /* #ifndef KOKKOS_OPENMPEXEC_HPP */
+
diff -Naur lammps-19May17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp lammps-20Jun17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
--- lammps-19May17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,9 +44,12 @@
 #ifndef KOKKOS_OPENMP_PARALLEL_HPP
 #define KOKKOS_OPENMP_PARALLEL_HPP
 
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_OPENMP )
+
 #include <omp.h>
 #include <iostream>
-#include <OpenMP/Kokkos_OpenMPexec.hpp>
+#include <OpenMP/Kokkos_OpenMP_Exec.hpp>
 #include <impl/Kokkos_FunctorAdapter.hpp>
 
 //----------------------------------------------------------------------------
@@ -58,7 +61,7 @@
 template< class FunctorType , class ... Traits >
 class ParallelFor< FunctorType
                  , Kokkos::RangePolicy< Traits ... >
-                 , Kokkos::OpenMP 
+                 , Kokkos::OpenMP
                  >
 {
 private:
@@ -77,7 +80,7 @@
   exec_range( const FunctorType & functor
             , const Member ibeg , const Member iend )
     {
-      #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
+      #ifdef KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION
       #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
       #pragma ivdep
       #endif
@@ -94,7 +97,7 @@
             , const Member ibeg , const Member iend )
     {
       const TagType t{} ;
-      #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
+      #ifdef KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION
       #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
       #pragma ivdep
       #endif
@@ -111,12 +114,12 @@
       enum { is_dynamic = std::is_same< typename Policy::schedule_type::type
                                       , Kokkos::Dynamic >::value };
 
-      OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_for");
-      OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_for");
+      OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_for");
+      OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_for");
 
 #pragma omp parallel
       {
-        HostThreadTeamData & data = *OpenMPexec::get_thread_data();
+        HostThreadTeamData & data = *OpenMPExec::get_thread_data();
 
         data.set_work_partition( m_policy.end() - m_policy.begin()
                                , m_policy.chunk_size() );
@@ -200,11 +203,6 @@
             , const Member ibeg , const Member iend
             , reference_type update )
     {
-      #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
-      #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
-      #pragma ivdep
-      #endif
-      #endif
       for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
         functor( iwork , update );
       }
@@ -218,11 +216,6 @@
             , reference_type update )
     {
       const TagType t{} ;
-      #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
-      #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
-      #pragma ivdep
-      #endif
-      #endif
       for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
         functor( t , iwork , update );
       }
@@ -235,13 +228,13 @@
       enum { is_dynamic = std::is_same< typename Policy::schedule_type::type
                                       , Kokkos::Dynamic >::value };
 
-      OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_for");
-      OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_for");
+      OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_reduce");
+      OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_reduce");
 
       const size_t pool_reduce_bytes =
         Analysis::value_size( ReducerConditional::select(m_functor, m_reducer));
 
-      OpenMPexec::resize_thread_data( pool_reduce_bytes
+      OpenMPExec::resize_thread_data( pool_reduce_bytes
                                     , 0 // team_reduce_bytes
                                     , 0 // team_shared_bytes
                                     , 0 // thread_local_bytes
@@ -249,7 +242,7 @@
 
 #pragma omp parallel
       {
-        HostThreadTeamData & data = *OpenMPexec::get_thread_data();
+        HostThreadTeamData & data = *OpenMPExec::get_thread_data();
 
         data.set_work_partition( m_policy.end() - m_policy.begin()
                                , m_policy.chunk_size() );
@@ -282,12 +275,12 @@
 
       // Reduction:
 
-      const pointer_type ptr = pointer_type( OpenMPexec::get_thread_data(0)->pool_reduce_local() );
+      const pointer_type ptr = pointer_type( OpenMPExec::get_thread_data(0)->pool_reduce_local() );
 
-      for ( int i = 1 ; i < OpenMPexec::pool_size() ; ++i ) {
+      for ( int i = 1 ; i < OpenMPExec::pool_size() ; ++i ) {
         ValueJoin::join( ReducerConditional::select(m_functor , m_reducer)
                        , ptr
-                       , OpenMPexec::get_thread_data(i)->pool_reduce_local() );
+                       , OpenMPExec::get_thread_data(i)->pool_reduce_local() );
       }
 
       Kokkos::Impl::FunctorFinal<  ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , ptr );
@@ -305,7 +298,7 @@
   inline
   ParallelReduce( const FunctorType & arg_functor
                 , Policy       arg_policy
-                , const ViewType    & arg_result_view
+                , const ViewType    & arg_view
                 , typename std::enable_if<
                            Kokkos::is_view< ViewType >::value &&
                            !Kokkos::is_reducer_type<ReducerType>::value
@@ -313,7 +306,7 @@
     : m_functor( arg_functor )
     , m_policy(  arg_policy )
     , m_reducer( InvalidType() )
-    , m_result_ptr(  arg_result_view.data() )
+    , m_result_ptr(  arg_view.data() )
     {
       /*static_assert( std::is_same< typename ViewType::memory_space
                                       , Kokkos::HostSpace >::value
@@ -327,7 +320,7 @@
     : m_functor( arg_functor )
     , m_policy(  arg_policy )
     , m_reducer( reducer )
-    , m_result_ptr(  reducer.result_view().data() )
+    , m_result_ptr(  reducer.view().data() )
     {
       /*static_assert( std::is_same< typename ViewType::memory_space
                                       , Kokkos::HostSpace >::value
@@ -378,11 +371,6 @@
             , const Member ibeg , const Member iend
             , reference_type update , const bool final )
     {
-      #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
-      #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
-      #pragma ivdep
-      #endif
-      #endif
       for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
         functor( iwork , update , final );
       }
@@ -396,11 +384,6 @@
             , reference_type update , const bool final )
     {
       const TagType t{} ;
-      #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
-      #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
-      #pragma ivdep
-      #endif
-      #endif
       for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
         functor( t , iwork , update , final );
       }
@@ -411,13 +394,13 @@
   inline
   void execute() const
     {
-      OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_scan");
-      OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_scan");
+      OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_scan");
+      OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_scan");
 
       const int    value_count       = Analysis::value_count( m_functor );
       const size_t pool_reduce_bytes = 2 * Analysis::value_size( m_functor );
 
-      OpenMPexec::resize_thread_data( pool_reduce_bytes
+      OpenMPExec::resize_thread_data( pool_reduce_bytes
                                     , 0 // team_reduce_bytes
                                     , 0 // team_shared_bytes
                                     , 0 // thread_local_bytes
@@ -425,7 +408,7 @@
 
 #pragma omp parallel
       {
-        HostThreadTeamData & data = *OpenMPexec::get_thread_data();
+        HostThreadTeamData & data = *OpenMPExec::get_thread_data();
 
         const WorkRange range( m_policy, data.pool_rank(), data.pool_size() );
 
@@ -565,22 +548,22 @@
     {
       enum { is_dynamic = std::is_same< SchedTag , Kokkos::Dynamic >::value };
 
-      OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_for");
-      OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_for");
+      OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_for");
+      OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_for");
 
       const size_t pool_reduce_size = 0 ; // Never shrinks
       const size_t team_reduce_size = TEAM_REDUCE_SIZE * m_policy.team_size();
       const size_t team_shared_size = m_shmem_size + m_policy.scratch_size(1);
       const size_t thread_local_size = 0 ; // Never shrinks
 
-      OpenMPexec::resize_thread_data( pool_reduce_size
+      OpenMPExec::resize_thread_data( pool_reduce_size
                                     , team_reduce_size
                                     , team_shared_size
                                     , thread_local_size );
 
 #pragma omp parallel
       {
-        HostThreadTeamData & data = *OpenMPexec::get_thread_data();
+        HostThreadTeamData & data = *OpenMPExec::get_thread_data();
 
         const int active = data.organize_team( m_policy.team_size() );
 
@@ -723,8 +706,8 @@
     {
       enum { is_dynamic = std::is_same< SchedTag , Kokkos::Dynamic >::value };
 
-      OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_reduce");
-      OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_reduce");
+      OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_reduce");
+      OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_reduce");
 
       const size_t pool_reduce_size =
         Analysis::value_size( ReducerConditional::select(m_functor, m_reducer));
@@ -733,14 +716,14 @@
       const size_t team_shared_size = m_shmem_size + m_policy.scratch_size(1);
       const size_t thread_local_size = 0 ; // Never shrinks
 
-      OpenMPexec::resize_thread_data( pool_reduce_size
+      OpenMPExec::resize_thread_data( pool_reduce_size
                                     , team_reduce_size
                                     , team_shared_size
                                     , thread_local_size );
 
 #pragma omp parallel
       {
-        HostThreadTeamData & data = *OpenMPexec::get_thread_data();
+        HostThreadTeamData & data = *OpenMPExec::get_thread_data();
 
         const int active = data.organize_team( m_policy.team_size() );
 
@@ -785,12 +768,12 @@
 
       // Reduction:
 
-      const pointer_type ptr = pointer_type( OpenMPexec::get_thread_data(0)->pool_reduce_local() );
+      const pointer_type ptr = pointer_type( OpenMPExec::get_thread_data(0)->pool_reduce_local() );
 
-      for ( int i = 1 ; i < OpenMPexec::pool_size() ; ++i ) {
+      for ( int i = 1 ; i < OpenMPExec::pool_size() ; ++i ) {
         ValueJoin::join( ReducerConditional::select(m_functor , m_reducer)
                        , ptr
-                       , OpenMPexec::get_thread_data(i)->pool_reduce_local() );
+                       , OpenMPExec::get_thread_data(i)->pool_reduce_local() );
       }
 
       Kokkos::Impl::FunctorFinal<  ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , ptr );
@@ -830,7 +813,7 @@
   : m_functor( arg_functor )
   , m_policy(  arg_policy )
   , m_reducer( reducer )
-  , m_result_ptr(  reducer.result_view().data() )
+  , m_result_ptr(  reducer.view().data() )
   , m_shmem_size( arg_policy.scratch_size(0) +
                   arg_policy.scratch_size(1) +
                   FunctorTeamShmemSize< FunctorType >
@@ -849,5 +832,6 @@
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
+#endif
 #endif /* KOKKOS_OPENMP_PARALLEL_HPP */
 
diff -Naur lammps-19May17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp lammps-20Jun17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
--- lammps-19May17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,15 +36,16 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
-#include <Kokkos_Core.hpp>
-
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_OPENMP ) && defined( KOKKOS_ENABLE_TASKDAG )
 
+#include <Kokkos_Core.hpp>
+
 #include <impl/Kokkos_TaskQueue_impl.hpp>
 #include <impl/Kokkos_HostThreadTeam.hpp>
 
@@ -110,21 +111,27 @@
   static task_root_type * const end =
     (task_root_type *) task_root_type::EndTag ;
 
+
   HostThreadTeamData & team_data_single =
     HostThreadTeamDataSingleton::singleton();
 
-  const int team_size = Impl::OpenMPexec::pool_size(2); // Threads per core
-  // const int team_size = Impl::OpenMPexec::pool_size(1); // Threads per NUMA
+  const int team_size = Impl::OpenMPExec::pool_size(2); // Threads per core
+  // const int team_size = Impl::OpenMPExec::pool_size(1); // Threads per NUMA
 
 #if 0
 fprintf(stdout,"TaskQueue<OpenMP> execute %d\n", team_size );
 fflush(stdout);
 #endif
 
+  OpenMPExec::resize_thread_data( 0 /* global reduce buffer */
+                                , 512 * team_size /* team reduce buffer */
+                                , 0 /* team shared buffer */
+                                , 0 /* thread local buffer */
+                                );
 
 #pragma omp parallel
   {
-    Impl::HostThreadTeamData & self = *Impl::OpenMPexec::get_thread_data();
+    Impl::HostThreadTeamData & self = *Impl::OpenMPExec::get_thread_data();
 
     // Organizing threads into a team performs a barrier across the
     // entire pool to insure proper initialization of the team
@@ -164,7 +171,7 @@
             if ( 0 != task && end != task ) {
               // team member #0 completes the previously executed task,
               // completion may delete the task
-              queue->complete( task ); 
+              queue->complete( task );
             }
 
             // If 0 == m_ready_count then set task = 0
@@ -301,7 +308,7 @@
 
       (*task->m_apply)( task , & single_exec );
 
-      queue->complete( task ); 
+      queue->complete( task );
 
     } while(1);
   }
@@ -310,7 +317,7 @@
 }} /* namespace Kokkos::Impl */
 
 //----------------------------------------------------------------------------
-
+#else
+void KOKKOS_CORE_SRC_OPENMP_KOKKOS_OPENMP_TASK_PREVENT_LINK_ERROR() {}
 #endif /* #if defined( KOKKOS_ENABLE_OPENMP ) && defined( KOKKOS_ENABLE_TASKDAG ) */
 
-
diff -Naur lammps-19May17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp lammps-20Jun17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp
--- lammps-19May17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,6 +44,7 @@
 #ifndef KOKKOS_IMPL_OPENMP_TASK_HPP
 #define KOKKOS_IMPL_OPENMP_TASK_HPP
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_TASKDAG )
 
 //----------------------------------------------------------------------------
diff -Naur lammps-19May17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp lammps-20Jun17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp
--- lammps-19May17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,462 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <stdio.h>
-#include <limits>
-#include <iostream>
-#include <vector>
-#include <Kokkos_Core.hpp>
-#include <impl/Kokkos_Error.hpp>
-#include <iostream>
-#include <impl/Kokkos_CPUDiscovery.hpp>
-#include <impl/Kokkos_Profiling_Interface.hpp>
-
-#ifdef KOKKOS_ENABLE_OPENMP
-
-namespace Kokkos {
-namespace Impl {
-namespace {
-
-KOKKOS_INLINE_FUNCTION
-int kokkos_omp_in_parallel();
-
-int kokkos_omp_in_critical_region = ( Kokkos::HostSpace::register_in_parallel( kokkos_omp_in_parallel ) , 0 );
-
-KOKKOS_INLINE_FUNCTION
-int kokkos_omp_in_parallel()
-{
-#ifndef __CUDA_ARCH__
-  return omp_in_parallel() && ! kokkos_omp_in_critical_region ;
-#else
-  return 0;
-#endif
-}
-
-bool s_using_hwloc = false;
-
-} // namespace
-} // namespace Impl
-} // namespace Kokkos
-
-
-namespace Kokkos {
-namespace Impl {
-
-int OpenMPexec::m_map_rank[ OpenMPexec::MAX_THREAD_COUNT ] = { 0 };
-
-int OpenMPexec::m_pool_topo[ 4 ] = { 0 };
-
-HostThreadTeamData * OpenMPexec::m_pool[ OpenMPexec::MAX_THREAD_COUNT ] = { 0 };
-
-void OpenMPexec::verify_is_process( const char * const label )
-{
-  if ( omp_in_parallel() ) {
-    std::string msg( label );
-    msg.append( " ERROR: in parallel" );
-    Kokkos::Impl::throw_runtime_exception( msg );
-  }
-}
-
-void OpenMPexec::verify_initialized( const char * const label )
-{
-  if ( 0 == m_pool[0] ) {
-    std::string msg( label );
-    msg.append( " ERROR: not initialized" );
-    Kokkos::Impl::throw_runtime_exception( msg );
-  }
-
-  if ( omp_get_max_threads() != Kokkos::OpenMP::thread_pool_size(0) ) {
-    std::string msg( label );
-    msg.append( " ERROR: Initialized but threads modified inappropriately" );
-    Kokkos::Impl::throw_runtime_exception( msg );
-  }
-
-}
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-void OpenMPexec::clear_thread_data()
-{
-  const size_t member_bytes =
-    sizeof(int64_t) *
-    HostThreadTeamData::align_to_int64( sizeof(HostThreadTeamData) );
-
-  const int old_alloc_bytes =
-    m_pool[0] ? ( member_bytes + m_pool[0]->scratch_bytes() ) : 0 ;
-
-  Kokkos::HostSpace space ;
-
-#pragma omp parallel
-  {
-    const int rank = m_map_rank[ omp_get_thread_num() ];
-
-    if ( 0 != m_pool[rank] ) {
-
-      m_pool[rank]->disband_pool();
-
-      space.deallocate( m_pool[rank] , old_alloc_bytes );
-
-      m_pool[rank] = 0 ;
-    }
-  }
-/* END #pragma omp parallel */
-}
-
-void OpenMPexec::resize_thread_data( size_t pool_reduce_bytes
-                                   , size_t team_reduce_bytes
-                                   , size_t team_shared_bytes
-                                   , size_t thread_local_bytes )
-{
-  const size_t member_bytes =
-    sizeof(int64_t) *
-    HostThreadTeamData::align_to_int64( sizeof(HostThreadTeamData) );
-
-  HostThreadTeamData * root = m_pool[0] ;
-
-  const size_t old_pool_reduce  = root ? root->pool_reduce_bytes() : 0 ;
-  const size_t old_team_reduce  = root ? root->team_reduce_bytes() : 0 ;
-  const size_t old_team_shared  = root ? root->team_shared_bytes() : 0 ;
-  const size_t old_thread_local = root ? root->thread_local_bytes() : 0 ;
-  const size_t old_alloc_bytes  = root ? ( member_bytes + root->scratch_bytes() ) : 0 ;
-
-  // Allocate if any of the old allocation is tool small:
-
-  const bool allocate = ( old_pool_reduce  < pool_reduce_bytes ) ||
-                        ( old_team_reduce  < team_reduce_bytes ) ||
-                        ( old_team_shared  < team_shared_bytes ) ||
-                        ( old_thread_local < thread_local_bytes );
-
-  if ( allocate ) {
-
-    if ( pool_reduce_bytes < old_pool_reduce ) { pool_reduce_bytes = old_pool_reduce ; }
-    if ( team_reduce_bytes < old_team_reduce ) { team_reduce_bytes = old_team_reduce ; }
-    if ( team_shared_bytes < old_team_shared ) { team_shared_bytes = old_team_shared ; }
-    if ( thread_local_bytes < old_thread_local ) { thread_local_bytes = old_thread_local ; }
-
-    const size_t alloc_bytes =
-      member_bytes +
-      HostThreadTeamData::scratch_size( pool_reduce_bytes
-                                      , team_reduce_bytes
-                                      , team_shared_bytes
-                                      , thread_local_bytes );
-
-    const int pool_size = omp_get_max_threads();
-
-    Kokkos::HostSpace space ;
-
-#pragma omp parallel
-    {
-      const int rank = m_map_rank[ omp_get_thread_num() ];
-
-      if ( 0 != m_pool[rank] ) {
-
-        m_pool[rank]->disband_pool();
-
-        space.deallocate( m_pool[rank] , old_alloc_bytes );
-      }
-
-      void * const ptr = space.allocate( alloc_bytes );
-
-      m_pool[ rank ] = new( ptr ) HostThreadTeamData();
-
-      m_pool[ rank ]->
-        scratch_assign( ((char *)ptr) + member_bytes
-                      , alloc_bytes
-                      , pool_reduce_bytes
-                      , team_reduce_bytes
-                      , team_shared_bytes
-                      , thread_local_bytes );
-    }
-/* END #pragma omp parallel */
-
-    HostThreadTeamData::organize_pool( m_pool , pool_size );
-  }
-}
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-//----------------------------------------------------------------------------
-
-int OpenMP::is_initialized()
-{ return 0 != Impl::OpenMPexec::m_pool[0]; }
-
-void OpenMP::initialize( unsigned thread_count ,
-                         unsigned use_numa_count ,
-                         unsigned use_cores_per_numa )
-{
-  // Before any other call to OMP query the maximum number of threads
-  // and save the value for re-initialization unit testing.
-
-  // Using omp_get_max_threads(); is problematic in conjunction with
-  // Hwloc on Intel (essentially an initial call to the OpenMP runtime
-  // without a parallel region before will set a process mask for a single core
-  // The runtime will than bind threads for a parallel region to other cores on the
-  // entering the first parallel region and make the process mask the aggregate of
-  // the thread masks. The intend seems to be to make serial code run fast, if you
-  // compile with OpenMP enabled but don't actually use parallel regions or so
-  // static int omp_max_threads = omp_get_max_threads();
-  int nthreads = 0;
-  #pragma omp parallel
-  {
-    #pragma omp atomic
-    nthreads++;
-  }
-
-  static int omp_max_threads = nthreads;
-
-  const bool is_initialized = 0 != Impl::OpenMPexec::m_pool[0] ;
-
-  bool thread_spawn_failed = false ;
-
-  if ( ! is_initialized ) {
-
-    // Use hwloc thread pinning if concerned with locality.
-    // If spreading threads across multiple NUMA regions.
-    // If hyperthreading is enabled.
-    Impl::s_using_hwloc = hwloc::available() && (
-                            ( 1 < Kokkos::hwloc::get_available_numa_count() ) ||
-                            ( 1 < Kokkos::hwloc::get_available_threads_per_core() ) );
-
-    std::pair<unsigned,unsigned> threads_coord[ Impl::OpenMPexec::MAX_THREAD_COUNT ];
-
-    // If hwloc available then use it's maximum value.
-
-    if ( thread_count == 0 ) {
-      thread_count = Impl::s_using_hwloc
-      ? Kokkos::hwloc::get_available_numa_count() *
-        Kokkos::hwloc::get_available_cores_per_numa() *
-        Kokkos::hwloc::get_available_threads_per_core()
-      : omp_max_threads ;
-    }
-
-    if(Impl::s_using_hwloc)
-      hwloc::thread_mapping( "Kokkos::OpenMP::initialize" ,
-                           false /* do not allow asynchronous */ ,
-                           thread_count ,
-                           use_numa_count ,
-                           use_cores_per_numa ,
-                           threads_coord );
-
-    // Spawn threads:
-
-    omp_set_num_threads( thread_count );
-
-    // Verify OMP interaction:
-    if ( int(thread_count) != omp_get_max_threads() ) {
-      thread_spawn_failed = true ;
-    }
-
-    // Verify spawning and bind threads:
-#pragma omp parallel
-    {
-#pragma omp critical
-      {
-        if ( int(thread_count) != omp_get_num_threads() ) {
-          thread_spawn_failed = true ;
-        }
-
-        // Call to 'bind_this_thread' is not thread safe so place this whole block in a critical region.
-        // Call to 'new' may not be thread safe as well.
-
-        const unsigned omp_rank    = omp_get_thread_num();
-        const unsigned thread_r    = Impl::s_using_hwloc && Kokkos::hwloc::can_bind_threads()
-                                   ? Kokkos::hwloc::bind_this_thread( thread_count , threads_coord )
-                                   : omp_rank ;
-
-        Impl::OpenMPexec::m_map_rank[ omp_rank ] = thread_r ;
-      }
-/* END #pragma omp critical */
-    }
-/* END #pragma omp parallel */
-
-    if ( ! thread_spawn_failed ) {
-      Impl::OpenMPexec::m_pool_topo[0] = thread_count ;
-      Impl::OpenMPexec::m_pool_topo[1] = Impl::s_using_hwloc ? thread_count / use_numa_count : thread_count;
-      Impl::OpenMPexec::m_pool_topo[2] = Impl::s_using_hwloc ? thread_count / ( use_numa_count * use_cores_per_numa ) : 1;
-
-      // New, unified host thread team data:
-      {
-        size_t pool_reduce_bytes  =   32 * thread_count ;
-        size_t team_reduce_bytes  =   32 * thread_count ;
-        size_t team_shared_bytes  = 1024 * thread_count ;
-        size_t thread_local_bytes = 1024 ;
-
-        Impl::OpenMPexec::resize_thread_data( pool_reduce_bytes
-                                            , team_reduce_bytes
-                                            , team_shared_bytes
-                                            , thread_local_bytes
-                                            );
-      }
-    }
-  }
-
-  if ( is_initialized || thread_spawn_failed ) {
-    std::string msg("Kokkos::OpenMP::initialize ERROR");
-
-    if ( is_initialized ) { msg.append(" : already initialized"); }
-    if ( thread_spawn_failed ) { msg.append(" : failed spawning threads"); }
-
-    Kokkos::Impl::throw_runtime_exception(msg);
-  }
-
-  // Check for over-subscription
-  //if( Impl::mpi_ranks_per_node() * long(thread_count) > Impl::processors_per_node() ) {
-  //  std::cout << "Kokkos::OpenMP::initialize WARNING: You are likely oversubscribing your CPU cores." << std::endl;
-  //  std::cout << "                                    Detected: " << Impl::processors_per_node() << " cores per node." << std::endl;
-  //  std::cout << "                                    Detected: " << Impl::mpi_ranks_per_node() << " MPI_ranks per node." << std::endl;
-  //  std::cout << "                                    Requested: " << thread_count << " threads per process." << std::endl;
-  //}
-  // Init the array for used for arbitrarily sized atomics
-  Impl::init_lock_array_host_space();
-
-  #if defined(KOKKOS_ENABLE_PROFILING)
-    Kokkos::Profiling::initialize();
-  #endif
-}
-
-//----------------------------------------------------------------------------
-
-void OpenMP::finalize()
-{
-  Impl::OpenMPexec::verify_initialized( "OpenMP::finalize" );
-  Impl::OpenMPexec::verify_is_process( "OpenMP::finalize" );
-
-  // New, unified host thread team data:
-  Impl::OpenMPexec::clear_thread_data();
-
-  Impl::OpenMPexec::m_pool_topo[0] = 0 ;
-  Impl::OpenMPexec::m_pool_topo[1] = 0 ;
-  Impl::OpenMPexec::m_pool_topo[2] = 0 ;
-
-  omp_set_num_threads(1);
-
-  if ( Impl::s_using_hwloc && Kokkos::hwloc::can_bind_threads() ) {
-    hwloc::unbind_this_thread();
-  }
-
-  #if defined(KOKKOS_ENABLE_PROFILING)
-    Kokkos::Profiling::finalize();
-  #endif
-}
-
-//----------------------------------------------------------------------------
-
-void OpenMP::print_configuration( std::ostream & s , const bool detail )
-{
-  Impl::OpenMPexec::verify_is_process( "OpenMP::print_configuration" );
-
-  s << "Kokkos::OpenMP" ;
-
-#if defined( KOKKOS_ENABLE_OPENMP )
-  s << " KOKKOS_ENABLE_OPENMP" ;
-#endif
-#if defined( KOKKOS_ENABLE_HWLOC )
-
-  const unsigned numa_count_       = Kokkos::hwloc::get_available_numa_count();
-  const unsigned cores_per_numa   = Kokkos::hwloc::get_available_cores_per_numa();
-  const unsigned threads_per_core = Kokkos::hwloc::get_available_threads_per_core();
-
-  s << " hwloc[" << numa_count_ << "x" << cores_per_numa << "x" << threads_per_core << "]"
-    << " hwloc_binding_" << ( Impl::s_using_hwloc ? "enabled" : "disabled" )
-    ;
-#endif
-
-  const bool is_initialized = 0 != Impl::OpenMPexec::m_pool[0] ;
-
-  if ( is_initialized ) {
-    const int numa_count      = Kokkos::Impl::OpenMPexec::m_pool_topo[0] / Kokkos::Impl::OpenMPexec::m_pool_topo[1] ;
-    const int core_per_numa   = Kokkos::Impl::OpenMPexec::m_pool_topo[1] / Kokkos::Impl::OpenMPexec::m_pool_topo[2] ;
-    const int thread_per_core = Kokkos::Impl::OpenMPexec::m_pool_topo[2] ;
-
-    s << " thread_pool_topology[ " << numa_count
-      << " x " << core_per_numa
-      << " x " << thread_per_core
-      << " ]"
-      << std::endl ;
-
-    if ( detail ) {
-      std::vector< std::pair<unsigned,unsigned> > coord( Kokkos::Impl::OpenMPexec::m_pool_topo[0] );
-
-#pragma omp parallel
-      {
-#pragma omp critical
-        {
-          coord[ omp_get_thread_num() ] = hwloc::get_this_thread_coordinate();
-        }
-/* END #pragma omp critical */
-      }
-/* END #pragma omp parallel */
-
-      for ( unsigned i = 0 ; i < coord.size() ; ++i ) {
-        s << "  thread omp_rank[" << i << "]"
-          << " kokkos_rank[" << Impl::OpenMPexec::m_map_rank[ i ] << "]"
-          << " hwloc_coord[" << coord[i].first << "." << coord[i].second << "]"
-          << std::endl ;
-      }
-    }
-  }
-  else {
-    s << " not initialized" << std::endl ;
-  }
-}
-
-int OpenMP::concurrency() {
-  return thread_pool_size(0);
-}
-
-} // namespace Kokkos
-
-#endif //KOKKOS_ENABLE_OPENMP
diff -Naur lammps-19May17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp lammps-20Jun17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp
--- lammps-19May17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,345 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_OPENMPEXEC_HPP
-#define KOKKOS_OPENMPEXEC_HPP
-
-#include <Kokkos_OpenMP.hpp>
-
-#include <impl/Kokkos_Traits.hpp>
-#include <impl/Kokkos_HostThreadTeam.hpp>
-
-#include <Kokkos_Atomic.hpp>
-
-#include <iostream>
-#include <sstream>
-#include <fstream>
-
-#include <omp.h>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-//----------------------------------------------------------------------------
-/** \brief  Data for OpenMP thread execution */
-
-class OpenMPexec {
-public:
-
-  friend class Kokkos::OpenMP ;
-
-  enum { MAX_THREAD_COUNT = 4096 };
-
-private:
-
-  static int          m_pool_topo[ 4 ];
-  static int          m_map_rank[ MAX_THREAD_COUNT ];
-
-  static HostThreadTeamData * m_pool[ MAX_THREAD_COUNT ];
-
-  static
-  void clear_thread_data();
-
-public:
-
-  // Topology of a cache coherent thread pool:
-  //   TOTAL = NUMA x GRAIN
-  //   pool_size( depth = 0 )
-  //   pool_size(0) = total number of threads
-  //   pool_size(1) = number of threads per NUMA
-  //   pool_size(2) = number of threads sharing finest grain memory hierarchy
-
-  inline static
-  int pool_size( int depth = 0 ) { return m_pool_topo[ depth ]; }
-
-  static void finalize();
-
-  static void initialize( const unsigned team_count ,
-                          const unsigned threads_per_team ,
-                          const unsigned numa_count ,
-                          const unsigned cores_per_numa );
-
-  static void verify_is_process( const char * const );
-  static void verify_initialized( const char * const );
-
-
-  static
-  void resize_thread_data( size_t pool_reduce_bytes
-                         , size_t team_reduce_bytes
-                         , size_t team_shared_bytes
-                         , size_t thread_local_bytes );
-
-  inline static
-  HostThreadTeamData * get_thread_data() noexcept
-    { return m_pool[ m_map_rank[ omp_get_thread_num() ] ]; }
-
-  inline static
-  HostThreadTeamData * get_thread_data( int i ) noexcept
-    { return m_pool[i]; }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< class ... Properties >
-class TeamPolicyInternal< Kokkos::OpenMP, Properties ... >: public PolicyTraits<Properties ...>
-{
-public:
-
-  //! Tag this class as a kokkos execution policy
-  typedef TeamPolicyInternal      execution_policy ;
-
-  typedef PolicyTraits<Properties ... > traits;
-
-  TeamPolicyInternal& operator = (const TeamPolicyInternal& p) {
-    m_league_size = p.m_league_size;
-    m_team_size = p.m_team_size;
-    m_team_alloc = p.m_team_alloc;
-    m_team_iter = p.m_team_iter;
-    m_team_scratch_size[0] = p.m_team_scratch_size[0];
-    m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
-    m_team_scratch_size[1] = p.m_team_scratch_size[1];
-    m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
-    m_chunk_size = p.m_chunk_size;
-    return *this;
-  }
-
-  //----------------------------------------
-
-  template< class FunctorType >
-  inline static
-  int team_size_max( const FunctorType & ) {
-      int pool_size = traits::execution_space::thread_pool_size(1);
-      int max_host_team_size =  Impl::HostThreadTeamData::max_team_members;
-      return pool_size<max_host_team_size?pool_size:max_host_team_size;
-    }
-
-  template< class FunctorType >
-  inline static
-  int team_size_recommended( const FunctorType & )
-    { return traits::execution_space::thread_pool_size(2); }
-
-  template< class FunctorType >
-  inline static
-  int team_size_recommended( const FunctorType &, const int& )
-    { return traits::execution_space::thread_pool_size(2); }
-
-  //----------------------------------------
-
-private:
-
-  int m_league_size ;
-  int m_team_size ;
-  int m_team_alloc ;
-  int m_team_iter ;
-
-  size_t m_team_scratch_size[2];
-  size_t m_thread_scratch_size[2];
-
-  int m_chunk_size;
-
-  inline void init( const int league_size_request
-                  , const int team_size_request )
-    {
-      const int pool_size  = traits::execution_space::thread_pool_size(0);
-      const int max_host_team_size =  Impl::HostThreadTeamData::max_team_members;
-      const int team_max   = pool_size<max_host_team_size?pool_size:max_host_team_size;
-      const int team_grain = traits::execution_space::thread_pool_size(2);
-
-      m_league_size = league_size_request ;
-
-      m_team_size = team_size_request < team_max ?
-                    team_size_request : team_max ;
-
-      // Round team size up to a multiple of 'team_gain'
-      const int team_size_grain = team_grain * ( ( m_team_size + team_grain - 1 ) / team_grain );
-      const int team_count      = pool_size / team_size_grain ;
-
-      // Constraint : pool_size = m_team_alloc * team_count
-      m_team_alloc = pool_size / team_count ;
-
-      // Maxumum number of iterations each team will take:
-      m_team_iter  = ( m_league_size + team_count - 1 ) / team_count ;
-
-      set_auto_chunk_size();
-    }
-
-public:
-
-  inline int team_size()   const { return m_team_size ; }
-  inline int league_size() const { return m_league_size ; }
-
-  inline size_t scratch_size(const int& level, int team_size_ = -1) const {
-    if(team_size_ < 0) team_size_ = m_team_size;
-    return m_team_scratch_size[level] + team_size_*m_thread_scratch_size[level] ;
-  }
-
-  /** \brief  Specify league size, request team size */
-  TeamPolicyInternal( typename traits::execution_space &
-            , int league_size_request
-            , int team_size_request
-            , int /* vector_length_request */ = 1 )
-            : m_team_scratch_size { 0 , 0 }
-            , m_thread_scratch_size { 0 , 0 }
-            , m_chunk_size(0)
-    { init( league_size_request , team_size_request ); }
-
-  TeamPolicyInternal( typename traits::execution_space &
-            , int league_size_request
-            , const Kokkos::AUTO_t & /* team_size_request */
-            , int /* vector_length_request */ = 1)
-            : m_team_scratch_size { 0 , 0 }
-            , m_thread_scratch_size { 0 , 0 }
-            , m_chunk_size(0)
-    { init( league_size_request , traits::execution_space::thread_pool_size(2) ); }
-
-  TeamPolicyInternal( int league_size_request
-            , int team_size_request
-            , int /* vector_length_request */ = 1 )
-            : m_team_scratch_size { 0 , 0 }
-            , m_thread_scratch_size { 0 , 0 }
-            , m_chunk_size(0)
-    { init( league_size_request , team_size_request ); }
-
-  TeamPolicyInternal( int league_size_request
-            , const Kokkos::AUTO_t & /* team_size_request */
-            , int /* vector_length_request */ = 1 )
-            : m_team_scratch_size { 0 , 0 }
-            , m_thread_scratch_size { 0 , 0 }
-            , m_chunk_size(0)
-    { init( league_size_request , traits::execution_space::thread_pool_size(2) ); }
-
-  inline int team_alloc() const { return m_team_alloc ; }
-  inline int team_iter()  const { return m_team_iter ; }
-
-  inline int chunk_size() const { return m_chunk_size ; }
-
-  /** \brief set chunk_size to a discrete value*/
-  inline TeamPolicyInternal set_chunk_size(typename traits::index_type chunk_size_) const {
-    TeamPolicyInternal p = *this;
-    p.m_chunk_size = chunk_size_;
-    return p;
-  }
-
-  inline TeamPolicyInternal set_scratch_size(const int& level, const PerTeamValue& per_team) const {
-    TeamPolicyInternal p = *this;
-    p.m_team_scratch_size[level] = per_team.value;
-    return p;
-  };
-
-  inline TeamPolicyInternal set_scratch_size(const int& level, const PerThreadValue& per_thread) const {
-    TeamPolicyInternal p = *this;
-    p.m_thread_scratch_size[level] = per_thread.value;
-    return p;
-  };
-
-  inline TeamPolicyInternal set_scratch_size(const int& level, const PerTeamValue& per_team, const PerThreadValue& per_thread) const {
-    TeamPolicyInternal p = *this;
-    p.m_team_scratch_size[level] = per_team.value;
-    p.m_thread_scratch_size[level] = per_thread.value;
-    return p;
-  };
-
-private:
-  /** \brief finalize chunk_size if it was set to AUTO*/
-  inline void set_auto_chunk_size() {
-
-    int concurrency = traits::execution_space::thread_pool_size(0)/m_team_alloc;
-    if( concurrency==0 ) concurrency=1;
-
-    if(m_chunk_size > 0) {
-      if(!Impl::is_integral_power_of_two( m_chunk_size ))
-        Kokkos::abort("TeamPolicy blocking granularity must be power of two" );
-    }
-
-    int new_chunk_size = 1;
-    while(new_chunk_size*100*concurrency < m_league_size)
-      new_chunk_size *= 2;
-    if(new_chunk_size < 128) {
-      new_chunk_size = 1;
-      while( (new_chunk_size*40*concurrency < m_league_size ) && (new_chunk_size<128) )
-        new_chunk_size*=2;
-    }
-    m_chunk_size = new_chunk_size;
-  }
-
-public:
-  typedef Impl::HostThreadTeamMember< Kokkos::OpenMP > member_type ;
-};
-} // namespace Impl
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-inline
-int OpenMP::thread_pool_size( int depth )
-{
-  return Impl::OpenMPexec::pool_size(depth);
-}
-
-KOKKOS_INLINE_FUNCTION
-int OpenMP::thread_pool_rank()
-{
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-  return Impl::OpenMPexec::m_map_rank[ omp_get_thread_num() ];
-#else
-  return -1 ;
-#endif
-}
-
-} // namespace Kokkos
-
-#endif /* #ifndef KOKKOS_OPENMPEXEC_HPP */
diff -Naur lammps-19May17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp lammps-20Jun17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp
--- lammps-19May17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp	2017-06-15 09:51:25.550812000 -0600
@@ -0,0 +1,306 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#include <algorithm>
+#include <omp.h>
+#include <Kokkos_Macros.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+#include <stdlib.h>
+#include <stdint.h>
+#include <memory.h>
+
+#include <iostream>
+#include <sstream>
+#include <cstring>
+
+#include <Kokkos_OpenMPTargetSpace.hpp>
+#include <impl/Kokkos_Error.hpp>
+#include <Kokkos_Atomic.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+
+namespace Kokkos {
+namespace Experimental {
+/* Default allocation mechanism */
+OpenMPTargetSpace::OpenMPTargetSpace()
+{}
+
+void * OpenMPTargetSpace::allocate( const size_t arg_alloc_size ) const
+{
+  static_assert( sizeof(void*) == sizeof(uintptr_t)
+               , "Error sizeof(void*) != sizeof(uintptr_t)" );
+
+  void * ptr;
+  
+  ptr = omp_target_alloc( arg_alloc_size, omp_get_default_device());
+
+  return ptr;
+}
+
+
+void OpenMPTargetSpace::deallocate( void * const arg_alloc_ptr , const size_t arg_alloc_size ) const
+{
+  if ( arg_alloc_ptr ) {
+
+      omp_target_free( arg_alloc_ptr , omp_get_default_device() );
+
+  }
+}
+} // namespace Experimental
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+SharedAllocationRecord< void , void >
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::s_root_record ;
+
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+~SharedAllocationRecord()
+{
+  m_space.deallocate( SharedAllocationRecord< void , void >::m_alloc_ptr
+                    , SharedAllocationRecord< void , void >::m_alloc_size
+                    );
+}
+
+//TODO: Implement deep copy back see CudaSpace 
+std::string
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::get_label() const {
+  return std::string("OpenMPTargetAllocation");
+}
+
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >* 
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+allocate( const Kokkos::Experimental::OpenMPTargetSpace & arg_space,
+          const std::string               & arg_label ,
+          const size_t                      arg_alloc_size) {
+  return new SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >(arg_space,arg_label,arg_alloc_size);
+}
+
+void
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+deallocate( SharedAllocationRecord<void, void> * arg_rec )
+{
+  delete static_cast<SharedAllocationRecord*>(arg_rec);
+}
+
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+SharedAllocationRecord( const Kokkos::Experimental::OpenMPTargetSpace & arg_space
+                      , const std::string       & arg_label
+                      , const size_t              arg_alloc_size
+                      , const SharedAllocationRecord< void , void >::function_type arg_dealloc
+                      )
+  // Pass through allocated [ SharedAllocationHeader , user_memory ]
+  // Pass through deallocation function
+  : SharedAllocationRecord< void , void >
+      ( & SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::s_root_record
+      , reinterpret_cast<SharedAllocationHeader*>( arg_space.allocate( sizeof(SharedAllocationHeader) + arg_alloc_size ) )
+      , sizeof(SharedAllocationHeader) + arg_alloc_size
+      , arg_dealloc
+      )
+  , m_space( arg_space )
+{
+  SharedAllocationHeader header;
+
+  header.m_record = static_cast< SharedAllocationRecord< void , void > * >( this );
+
+  strncpy( header.m_label
+          , arg_label.c_str()
+          , SharedAllocationHeader::maximum_label_length
+          );
+  
+  //TODO DeepCopy
+  // DeepCopy
+
+}
+
+//----------------------------------------------------------------------------
+
+void * SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+allocate_tracked( const Kokkos::Experimental::OpenMPTargetSpace & arg_space
+                , const std::string & arg_alloc_label 
+                , const size_t arg_alloc_size )
+{
+  if ( ! arg_alloc_size ) return (void *) 0 ;
+
+  SharedAllocationRecord * const r =
+    allocate( arg_space , arg_alloc_label , arg_alloc_size );
+
+  RecordBase::increment( r );
+
+  return r->data();
+}
+
+void SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+deallocate_tracked( void * const arg_alloc_ptr )
+{
+  if ( arg_alloc_ptr != 0 ) {
+    SharedAllocationRecord * const r = get_record( arg_alloc_ptr );
+
+    RecordBase::decrement( r );
+  }
+}
+
+void * SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+reallocate_tracked( void * const arg_alloc_ptr
+                  , const size_t arg_alloc_size )
+{
+  SharedAllocationRecord * const r_old = get_record( arg_alloc_ptr );
+  SharedAllocationRecord * const r_new = allocate( r_old->m_space , r_old->get_label() , arg_alloc_size );
+
+  //Kokkos::Impl::DeepCopy<OpenMPTargetSpace,OpenMPTargetSpace>( r_new->data() , r_old->data()
+  //                                           , std::min( r_old->size() , r_new->size() ) );
+
+  RecordBase::increment( r_new );
+  RecordBase::decrement( r_old );
+
+  return r_new->data();
+}
+
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void > *
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::get_record( void * alloc_ptr )
+{
+  typedef SharedAllocationHeader  Header ;
+  typedef SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >  RecordHost ;
+
+  SharedAllocationHeader const * const head   = alloc_ptr ? Header::get_header( alloc_ptr ) : (SharedAllocationHeader *)0 ;
+  RecordHost                   * const record = head ? static_cast< RecordHost * >( head->m_record ) : (RecordHost *) 0 ;
+
+  if ( ! alloc_ptr || record->m_alloc_ptr != head ) {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Experimental::Impl::SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::get_record ERROR" ) );
+  }
+
+  return record ;
+}
+
+// Iterate records to print orphaned memory ...
+void SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+print_records( std::ostream & s , const Kokkos::Experimental::OpenMPTargetSpace & space , bool detail )
+{
+  SharedAllocationRecord< void , void >::print_host_accessible_records( s , "OpenMPTargetSpace" , & s_root_record , detail );
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+template< class >
+struct ViewOperatorBoundsErrorAbort ;
+
+template<>
+struct ViewOperatorBoundsErrorAbort< Kokkos::Experimental::OpenMPTargetSpace > {
+ static void apply( const size_t rank
+                  , const size_t n0 , const size_t n1
+                  , const size_t n2 , const size_t n3
+                  , const size_t n4 , const size_t n5
+                  , const size_t n6 , const size_t n7
+                  , const size_t i0 , const size_t i1
+                  , const size_t i2 , const size_t i3
+                  , const size_t i4 , const size_t i5
+                  , const size_t i6 , const size_t i7 );
+};
+
+void ViewOperatorBoundsErrorAbort< Kokkos::Experimental::OpenMPTargetSpace >::
+apply( const size_t rank
+     , const size_t n0 , const size_t n1
+     , const size_t n2 , const size_t n3
+     , const size_t n4 , const size_t n5
+     , const size_t n6 , const size_t n7
+     , const size_t i0 , const size_t i1
+     , const size_t i2 , const size_t i3
+     , const size_t i4 , const size_t i5
+     , const size_t i6 , const size_t i7 )
+{
+  printf( "View operator bounds error : rank(%lu) dim(%lu,%lu,%lu,%lu,%lu,%lu,%lu,%lu) index(%lu,%lu,%lu,%lu,%lu,%lu,%lu,%lu)"
+          , rank , n0 , n1 , n2 , n3 , n4 , n5 , n6 , n7
+                 , i0 , i1 , i2 , i3 , i4 , i5 , i6 , i7 );
+  //Kokkos::Impl::throw_runtime_exception( buffer );
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+/*
+namespace Kokkos {
+namespace {
+  const unsigned HOST_SPACE_ATOMIC_MASK = 0xFFFF;
+  const unsigned HOST_SPACE_ATOMIC_XOR_MASK = 0x5A39;
+  static int HOST_SPACE_ATOMIC_LOCKS[HOST_SPACE_ATOMIC_MASK+1];
+}
+
+namespace Impl {
+void init_lock_array_host_space() {
+  static int is_initialized = 0;
+  if(! is_initialized)
+    for(int i = 0; i < static_cast<int> (HOST_SPACE_ATOMIC_MASK+1); i++)
+      HOST_SPACE_ATOMIC_LOCKS[i] = 0;
+}
+
+bool lock_address_host_space(void* ptr) {
+  return 0 == atomic_compare_exchange( &HOST_SPACE_ATOMIC_LOCKS[
+      (( size_t(ptr) >> 2 ) & HOST_SPACE_ATOMIC_MASK) ^ HOST_SPACE_ATOMIC_XOR_MASK] ,
+                                  0 , 1);
+}
+
+void unlock_address_host_space(void* ptr) {
+   atomic_exchange( &HOST_SPACE_ATOMIC_LOCKS[
+      (( size_t(ptr) >> 2 ) & HOST_SPACE_ATOMIC_MASK) ^ HOST_SPACE_ATOMIC_XOR_MASK] ,
+                    0);
+}
+
+}
+}*/
diff -Naur lammps-19May17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp lammps-20Jun17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp
--- lammps-19May17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp	2017-06-15 09:51:25.550812000 -0600
@@ -0,0 +1,273 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <stdio.h>
+#include <limits>
+#include <iostream>
+#include <vector>
+#include <Kokkos_Core.hpp>
+#include <impl/Kokkos_Error.hpp>
+#include <iostream>
+#include <impl/Kokkos_CPUDiscovery.hpp>
+#include <impl/Kokkos_Profiling_Interface.hpp>
+
+#ifdef KOKKOS_ENABLE_OPENMPTARGET
+
+namespace Kokkos {
+namespace Impl {
+namespace {
+
+KOKKOS_INLINE_FUNCTION
+int kokkos_omp_in_parallel();
+
+int kokkos_omp_in_critical_region = ( Kokkos::HostSpace::register_in_parallel( kokkos_omp_in_parallel ) , 0 );
+
+KOKKOS_INLINE_FUNCTION
+int kokkos_omp_in_parallel()
+{
+#ifndef __CUDA_ARCH__
+  return omp_in_parallel() && ! kokkos_omp_in_critical_region ;
+#else
+  return 0;
+#endif
+}
+
+bool s_using_hwloc = false;
+
+} // namespace
+} // namespace Impl
+} // namespace Kokkos
+
+
+namespace Kokkos {
+namespace Experimental {
+bool OpenMPTarget::m_is_initialized = false;
+}
+}
+
+namespace Kokkos {
+namespace Impl {
+
+
+//int OpenMPTargetExec::m_map_rank[ OpenMPTargetExec::MAX_THREAD_COUNT ] = { 0 };
+
+//int OpenMPTargetExec::m_pool_topo[ 4 ] = { 0 };
+
+//OpenMPTargetExec * OpenMPTargetExec::m_pool[ OpenMPTargetExec::MAX_THREAD_COUNT ] = { 0 };
+
+void OpenMPTargetExec::verify_is_process( const char * const label )
+{
+  if ( omp_in_parallel() ) {
+    std::string msg( label );
+    msg.append( " ERROR: in parallel" );
+    Kokkos::Impl::throw_runtime_exception( msg );
+  }
+}
+
+void OpenMPTargetExec::verify_initialized( const char * const label )
+{
+  if ( 0 == Kokkos::Experimental::OpenMPTarget::is_initialized() ) {
+    std::string msg( label );
+    msg.append( " ERROR: not initialized" );
+    Kokkos::Impl::throw_runtime_exception( msg );
+  }
+
+  if ( omp_get_max_threads() != Kokkos::Experimental::OpenMPTarget::thread_pool_size(0) ) {
+    std::string msg( label );
+    msg.append( " ERROR: Initialized but threads modified inappropriately" );
+    Kokkos::Impl::throw_runtime_exception( msg );
+  }
+
+}
+
+void*    OpenMPTargetExec::m_scratch_ptr  = NULL;
+int64_t OpenMPTargetExec::m_scratch_size = 0;
+
+void OpenMPTargetExec::clear_scratch()
+{
+  Kokkos::Experimental::OpenMPTargetSpace space;
+  space.deallocate(m_scratch_ptr,m_scratch_size);
+  m_scratch_ptr = NULL;
+  m_scratch_size = NULL;
+}
+
+void* OpenMPTargetExec::get_scratch_ptr() { return m_scratch_ptr; }
+
+void OpenMPTargetExec::resize_scratch( int64_t reduce_bytes , 
+                                       int64_t team_reduce_bytes, 
+                                       int64_t team_shared_bytes, int64_t thread_local_bytes) 
+{
+  Kokkos::Experimental::OpenMPTargetSpace space;
+  uint64_t total_size = MAX_ACTIVE_TEAMS * reduce_bytes +            // Inter Team Reduction  
+                        MAX_ACTIVE_TEAMS * team_reduce_bytes  +    // Intra Team Reduction
+                        MAX_ACTIVE_TEAMS * team_shared_bytes +       // Team Local Scratch
+                        MAX_ACTIVE_THREADS * thread_local_bytes;     // Thread Private Scratch
+
+  if( total_size > m_scratch_size ) {
+    space.deallocate(m_scratch_ptr,m_scratch_size);
+    m_scratch_size = total_size;
+    m_scratch_ptr = space.allocate(total_size);
+  }
+
+}
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Experimental {
+//----------------------------------------------------------------------------
+
+int OpenMPTarget::is_initialized()
+{ return m_is_initialized; }// != Impl::OpenMPTargetExec::m_pool[0]; }
+
+void OpenMPTarget::initialize( unsigned thread_count ,
+                         unsigned use_numa_count ,
+                         unsigned use_cores_per_numa )
+{
+  // Before any other call to OMP query the maximum number of threads
+  // and save the value for re-initialization unit testing.
+
+
+  // Init the array for used for arbitrarily sized atomics
+  Kokkos::Impl::init_lock_array_host_space();
+
+  #ifdef KOKKOS_ENABLE_PROFILING
+    Kokkos::Profiling::initialize();
+  #endif
+  m_is_initialized = true;
+}
+
+//----------------------------------------------------------------------------
+
+void OpenMPTarget::finalize()
+{
+  Kokkos::Impl::OpenMPTargetExec::verify_initialized( "OpenMPTarget::finalize" );
+  Kokkos::Impl::OpenMPTargetExec::verify_is_process( "OpenMPTarget::finalize" );
+
+  m_is_initialized = false;
+
+  omp_set_num_threads(1);
+
+  if ( Kokkos::Impl::s_using_hwloc && Kokkos::hwloc::can_bind_threads() ) {
+    hwloc::unbind_this_thread();
+  }
+
+  #ifdef KOKKOS_ENABLE_PROFILING
+    Kokkos::Profiling::finalize();
+  #endif
+}
+
+//----------------------------------------------------------------------------
+
+void OpenMPTarget::print_configuration( std::ostream & s , const bool detail )
+{
+  Kokkos::Impl::OpenMPTargetExec::verify_is_process( "OpenMPTarget::print_configuration" );
+/*
+  s << "Kokkos::Experimental::OpenMPTarget" ;
+
+#if defined( KOKKOS_ENABLE_OPENMPTARGET )
+  s << " KOKKOS_ENABLE_OPENMPTARGET" ;
+#endif
+#if defined( KOKKOS_HAVE_HWLOC )
+
+  const unsigned numa_count_       = Kokkos::hwloc::get_available_numa_count();
+  const unsigned cores_per_numa   = Kokkos::hwloc::get_available_cores_per_numa();
+  const unsigned threads_per_core = Kokkos::hwloc::get_available_threads_per_core();
+
+  s << " hwloc[" << numa_count_ << "x" << cores_per_numa << "x" << threads_per_core << "]"
+    << " hwloc_binding_" << ( Impl::s_using_hwloc ? "enabled" : "disabled" )
+    ;
+#endif
+
+  const bool is_initialized = 0 != Impl::OpenMPTargetExec::m_pool[0] ;
+
+  if ( is_initialized ) {
+    const int numa_count      = Kokkos::Impl::OpenMPTargetExec::m_pool_topo[0] / Kokkos::Impl::OpenMPTargetExec::m_pool_topo[1] ;
+    const int core_per_numa   = Kokkos::Impl::OpenMPTargetExec::m_pool_topo[1] / Kokkos::Impl::OpenMPTargetExec::m_pool_topo[2] ;
+    const int thread_per_core = Kokkos::Impl::OpenMPTargetExec::m_pool_topo[2] ;
+
+    s << " thread_pool_topology[ " << numa_count
+      << " x " << core_per_numa
+      << " x " << thread_per_core
+      << " ]"
+      << std::endl ;
+
+    if ( detail ) {
+      std::vector< std::pair<unsigned,unsigned> > coord( Kokkos::Impl::OpenMPTargetExec::m_pool_topo[0] );
+
+#pragma omp parallel
+      {
+#pragma omp critical
+        {
+          coord[ omp_get_thread_num() ] = hwloc::get_this_thread_coordinate();
+        }
+// END #pragma omp critical 
+      }
+// END #pragma omp parallel 
+
+      for ( unsigned i = 0 ; i < coord.size() ; ++i ) {
+        s << "  thread omp_rank[" << i << "]"
+          << " kokkos_rank[" << Impl::OpenMPTargetExec::m_map_rank[ i ] << "]"
+          << " hwloc_coord[" << coord[i].first << "." << coord[i].second << "]"
+          << std::endl ;
+      }
+    }
+  }
+  else {
+    s << " not initialized" << std::endl ;
+  }
+*/
+}
+
+int OpenMPTarget::concurrency() {
+  return thread_pool_size(0);
+}
+
+const char* OpenMPTarget::name() { return "OpenMPTarget"; }
+} // namespace Experimental
+} // namespace Kokkos
+
+#endif //KOKKOS_ENABLE_OPENMPTARGET
diff -Naur lammps-19May17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp lammps-20Jun17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp
--- lammps-19May17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp	2017-06-15 09:51:25.550812000 -0600
@@ -0,0 +1,727 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMPTARGETEXEC_HPP
+#define KOKKOS_OPENMPTARGETEXEC_HPP
+
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_spinwait.hpp>
+
+#include <Kokkos_Atomic.hpp>
+#include <iostream>
+#include <sstream>
+#include <fstream>
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+/** \brief  Data for OpenMPTarget thread execution */
+
+
+class OpenMPTargetExec {
+public: 
+  enum { MAX_ACTIVE_THREADS = 256*8*56*4 };
+  enum { MAX_ACTIVE_TEAMS = MAX_ACTIVE_THREADS/32 };
+  
+private:
+  static void* scratch_ptr;
+
+public:
+  static void verify_is_process( const char * const );
+  static void verify_initialized( const char * const );
+
+  static void* get_scratch_ptr();  
+  static void clear_scratch();
+  static void resize_scratch( int64_t reduce_bytes , int64_t team_reduce_bytes, int64_t team_shared_bytes, int64_t thread_local_bytes );
+
+  static void* m_scratch_ptr;
+  static int64_t m_scratch_size;
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+class OpenMPTargetExecTeamMember {
+public:
+
+  enum { TEAM_REDUCE_SIZE = 512 };
+
+  /** \brief  Thread states for team synchronization */
+  enum { Active = 0 , Rendezvous = 1 };
+
+  typedef Kokkos::Experimental::OpenMPTarget                         execution_space ;
+  typedef execution_space::scratch_memory_space  scratch_memory_space ;
+
+  scratch_memory_space  m_team_shared ;
+  int                   m_team_scratch_size[2] ;
+  int                   m_team_rank ;
+  int                   m_team_size ;
+  int                   m_league_rank ;
+  int                   m_league_size ;
+  int                   m_vector_length ;
+  int                   m_vector_lane ;
+  void* 		m_glb_scratch ;
+
+  /*
+  // Fan-in team threads, root of the fan-in which does not block returns true
+  inline
+  bool team_fan_in() const
+    {
+      memory_fence();
+      for ( int n = 1 , j ; ( ( j = m_team_rank_rev + n ) < m_team_size ) && ! ( m_team_rank_rev & n ) ; n <<= 1 ) {
+
+        m_exec.pool_rev( m_team_base_rev + j )->state_wait( Active );
+      }
+
+      if ( m_team_rank_rev ) {
+        m_exec.state_set( Rendezvous );
+        memory_fence();
+        m_exec.state_wait( Rendezvous );
+      }
+
+      return 0 == m_team_rank_rev ;
+    }
+
+  inline
+  void team_fan_out() const
+    {
+      memory_fence();
+      for ( int n = 1 , j ; ( ( j = m_team_rank_rev + n ) < m_team_size ) && ! ( m_team_rank_rev & n ) ; n <<= 1 ) {
+        m_exec.pool_rev( m_team_base_rev + j )->state_set( Active );
+        memory_fence();
+      }
+    }
+  */
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  const execution_space::scratch_memory_space& team_shmem() const
+    { return m_team_shared.set_team_thread_mode(0,1,0) ; }
+
+  KOKKOS_INLINE_FUNCTION
+  const execution_space::scratch_memory_space& team_scratch(int) const
+    { return m_team_shared.set_team_thread_mode(0,1,0) ; }
+
+  KOKKOS_INLINE_FUNCTION
+  const execution_space::scratch_memory_space& thread_scratch(int) const
+    { return m_team_shared.set_team_thread_mode(0,team_size(),team_rank()) ; }
+
+  KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank ; }
+  KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
+  KOKKOS_INLINE_FUNCTION int team_rank() const { return m_team_rank ; }
+  KOKKOS_INLINE_FUNCTION int team_size() const { return m_team_size ; }
+
+  KOKKOS_INLINE_FUNCTION void team_barrier() const
+    {
+      #pragma omp barrier  
+    }
+
+  template<class ValueType>
+  KOKKOS_INLINE_FUNCTION
+  void team_broadcast(ValueType& value, const int& thread_id) const
+  {
+/*#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { }
+#else
+    // Make sure there is enough scratch space:
+    typedef typename if_c< sizeof(ValueType) < TEAM_REDUCE_SIZE
+                         , ValueType , void >::type type ;
+
+    type * const local_value = ((type*) m_exec.scratch_thread());
+    if(team_rank() == thread_id)
+      *local_value = value;
+    memory_fence();
+    team_barrier();
+    value = *local_value;
+#endif*/
+  }
+
+  template< class ValueType, class JoinOp >
+  KOKKOS_INLINE_FUNCTION ValueType
+    team_reduce( const ValueType & value
+               , const JoinOp & op_in ) const {
+
+      #pragma omp barrier
+
+      typedef ValueType value_type;
+      const JoinLambdaAdapter<value_type,JoinOp> op(op_in);
+      
+      // Make sure there is enough scratch space:
+      typedef typename if_c< sizeof(value_type) < TEAM_REDUCE_SIZE
+                           , value_type , void >::type type ;
+
+      const int n_values = TEAM_REDUCE_SIZE/sizeof(value_type);
+      type * team_scratch = (type*) ((char*)m_glb_scratch + TEAM_REDUCE_SIZE*omp_get_team_num()); 
+      for(int i = m_team_rank; i < n_values; i+= m_team_size) {
+        team_scratch[i] = value_type();
+      }
+
+      #pragma omp barrier
+
+      for(int k=0; k<m_team_size; k+=n_values) {
+        if((k <= m_team_rank) && (k+n_values > m_team_rank))
+          team_scratch[m_team_rank%n_values]+=value;
+        #pragma omp barrier
+      }
+      
+      for(int d = 1; d<n_values;d*=2) {
+        if((m_team_rank+d<n_values) && (m_team_rank%(2*d)==0)) {
+          team_scratch[m_team_rank] += team_scratch[m_team_rank+d];
+        }
+        #pragma omp barrier
+      }
+      return team_scratch[0];
+    }
+  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
+   *          with intra-team non-deterministic ordering accumulation.
+   *
+   *  The global inter-team accumulation value will, at the end of the
+   *  league's parallel execution, be the scan's total.
+   *  Parallel execution ordering of the league's teams is non-deterministic.
+   *  As such the base value for each team's scan operation is similarly
+   *  non-deterministic.
+   */
+  template< typename ArgType >
+  KOKKOS_INLINE_FUNCTION ArgType team_scan( const ArgType & value , ArgType * const global_accum ) const
+    {
+    /*  // Make sure there is enough scratch space:
+      typedef typename if_c< sizeof(ArgType) < TEAM_REDUCE_SIZE , ArgType , void >::type type ;
+
+      volatile type * const work_value  = ((type*) m_exec.scratch_thread());
+
+      *work_value = value ;
+
+      memory_fence();
+
+      if ( team_fan_in() ) {
+        // The last thread to synchronize returns true, all other threads wait for team_fan_out()
+        // m_team_base[0]                 == highest ranking team member
+        // m_team_base[ m_team_size - 1 ] == lowest ranking team member
+        //
+        // 1) copy from lower to higher rank, initialize lowest rank to zero
+        // 2) prefix sum from lowest to highest rank, skipping lowest rank
+
+        type accum = 0 ;
+
+        if ( global_accum ) {
+          for ( int i = m_team_size ; i-- ; ) {
+            type & val = *((type*) m_exec.pool_rev( m_team_base_rev + i )->scratch_thread());
+            accum += val ;
+          }
+          accum = atomic_fetch_add( global_accum , accum );
+        }
+
+        for ( int i = m_team_size ; i-- ; ) {
+          type & val = *((type*) m_exec.pool_rev( m_team_base_rev + i )->scratch_thread());
+          const type offset = accum ;
+          accum += val ;
+          val = offset ;
+        }
+
+        memory_fence();
+      }
+
+      team_fan_out();
+
+      return *work_value ;*/
+      return ArgType();
+    }
+
+  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
+   *
+   *  The highest rank thread can compute the reduction total as
+   *    reduction_total = dev.team_scan( value ) + value ;
+   */
+  template< typename Type >
+  KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value ) const
+    { return this-> template team_scan<Type>( value , 0 ); }
+
+  //----------------------------------------
+  // Private for the driver
+
+private:
+
+  typedef execution_space::scratch_memory_space space ;
+
+public:
+
+  inline
+  OpenMPTargetExecTeamMember( const int league_rank, const int league_size, const int team_size, const int vector_length //const TeamPolicyInternal< OpenMPTarget, Properties ...> & team
+                      , void* const glb_scratch
+                      , const int shmem_size_L1
+                      , const int shmem_size_L2
+                      )
+    : m_team_shared(0,0)
+    , m_team_scratch_size{ shmem_size_L1 , shmem_size_L2 }
+    , m_team_rank(0)
+    , m_vector_length( vector_length )
+    , m_team_size( team_size )
+    , m_league_rank( league_rank )
+    , m_league_size( league_size )
+    , m_glb_scratch( glb_scratch )
+    {
+      const int omp_tid = omp_get_thread_num();
+      m_league_rank = league_rank;
+      m_team_rank = omp_tid/m_vector_length;
+      m_vector_lane = omp_tid%m_vector_length;
+    }
+
+  static inline int team_reduce_size() { return TEAM_REDUCE_SIZE ; }
+};
+
+
+
+template< class ... Properties >
+class TeamPolicyInternal< Kokkos::Experimental::OpenMPTarget, Properties ... >: public PolicyTraits<Properties ...>
+{
+public:
+
+  //! Tag this class as a kokkos execution policy
+  typedef TeamPolicyInternal      execution_policy ;
+
+  typedef PolicyTraits<Properties ... > traits;
+
+  TeamPolicyInternal& operator = (const TeamPolicyInternal& p) {
+    m_league_size = p.m_league_size;
+    m_team_size = p.m_team_size;
+    m_vector_length = p.m_vector_length;
+    m_team_alloc = p.m_team_alloc;
+    m_team_iter = p.m_team_iter;
+    m_team_scratch_size[0] = p.m_team_scratch_size[0];
+    m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
+    m_team_scratch_size[1] = p.m_team_scratch_size[1];
+    m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
+    m_chunk_size = p.m_chunk_size;
+    return *this;
+  }
+
+  //----------------------------------------
+
+  template< class FunctorType >
+  inline static
+  int team_size_max( const FunctorType & )
+    { return 1024; }
+
+  template< class FunctorType >
+  inline static
+  int team_size_recommended( const FunctorType & )
+    { return 256; }
+
+  template< class FunctorType >
+  inline static
+  int team_size_recommended( const FunctorType &, const int& vector_length)
+    { return 256/vector_length; }
+
+  //----------------------------------------
+
+private:
+
+  int m_league_size ;
+  int m_team_size ;
+  int m_vector_length;
+  int m_team_alloc ;
+  int m_team_iter ;
+
+  size_t m_team_scratch_size[2];
+  size_t m_thread_scratch_size[2];
+
+  int m_chunk_size;
+
+  inline void init( const int league_size_request
+                  , const int team_size_request 
+                  , const int vector_length_request )
+    {
+      m_league_size = league_size_request ;
+
+      m_team_size = team_size_request; 
+
+      m_vector_length = vector_length_request;
+
+      set_auto_chunk_size();
+    }
+
+public:
+
+  inline int vector_length() const { return m_vector_length ; }
+  inline int team_size()   const { return m_team_size ; }
+  inline int league_size() const { return m_league_size ; }
+  inline size_t scratch_size(const int& level, int team_size_ = -1) const {
+    if(team_size_ < 0)
+      team_size_ = m_team_size;
+    return m_team_scratch_size[level] + team_size_*m_thread_scratch_size[level] ;
+  }
+
+  /** \brief  Specify league size, request team size */
+  TeamPolicyInternal( typename traits::execution_space &
+            , int league_size_request
+            , int team_size_request
+            , int vector_length_request = 1 )
+            : m_team_scratch_size { 0 , 0 }
+            , m_thread_scratch_size { 0 , 0 }
+            , m_chunk_size(0)
+    { init( league_size_request , team_size_request , vector_length_request); }
+
+  TeamPolicyInternal( typename traits::execution_space &
+            , int league_size_request
+            , const Kokkos::AUTO_t & /* team_size_request */
+            , int vector_length_request = 1)
+            : m_team_scratch_size { 0 , 0 }
+            , m_thread_scratch_size { 0 , 0 }
+            , m_chunk_size(0)
+    { init( league_size_request , 256/vector_length_request , vector_length_request ); }
+
+  TeamPolicyInternal( int league_size_request
+            , int team_size_request
+            , int vector_length_request = 1 )
+            : m_team_scratch_size { 0 , 0 }
+            , m_thread_scratch_size { 0 , 0 }
+            , m_chunk_size(0)
+    { init( league_size_request , team_size_request , vector_length_request); }
+
+  TeamPolicyInternal( int league_size_request
+            , const Kokkos::AUTO_t & /* team_size_request */
+            , int vector_length_request = 1 )
+            : m_team_scratch_size { 0 , 0 }
+            , m_thread_scratch_size { 0 , 0 }
+            , m_chunk_size(0)
+    { init( league_size_request , 256/vector_length_request , vector_length_request ); }
+
+  inline int team_alloc() const { return m_team_alloc ; }
+  inline int team_iter()  const { return m_team_iter ; }
+
+  inline int chunk_size() const { return m_chunk_size ; }
+
+  /** \brief set chunk_size to a discrete value*/
+  inline TeamPolicyInternal set_chunk_size(typename traits::index_type chunk_size_) const {
+    TeamPolicyInternal p = *this;
+    p.m_chunk_size = chunk_size_;
+    return p;
+  }
+
+  inline TeamPolicyInternal set_scratch_size(const int& level, const PerTeamValue& per_team) const {
+    TeamPolicyInternal p = *this;
+    p.m_team_scratch_size[level] = per_team.value;
+    return p;
+  };
+
+  inline TeamPolicyInternal set_scratch_size(const int& level, const PerThreadValue& per_thread) const {
+    TeamPolicyInternal p = *this;
+    p.m_thread_scratch_size[level] = per_thread.value;
+    return p;
+  };
+
+  inline TeamPolicyInternal set_scratch_size(const int& level, const PerTeamValue& per_team, const PerThreadValue& per_thread) const {
+    TeamPolicyInternal p = *this;
+    p.m_team_scratch_size[level] = per_team.value;
+    p.m_thread_scratch_size[level] = per_thread.value;
+    return p;
+  };
+
+private:
+  /** \brief finalize chunk_size if it was set to AUTO*/
+  inline void set_auto_chunk_size() {
+
+    int concurrency = traits::execution_space::thread_pool_size(0)/m_team_alloc;
+    if( concurrency==0 ) concurrency=1;
+
+    if(m_chunk_size > 0) {
+      if(!Impl::is_integral_power_of_two( m_chunk_size ))
+        Kokkos::abort("TeamPolicy blocking granularity must be power of two" );
+    }
+
+    int new_chunk_size = 1;
+    while(new_chunk_size*100*concurrency < m_league_size)
+      new_chunk_size *= 2;
+    if(new_chunk_size < 128) {
+      new_chunk_size = 1;
+      while( (new_chunk_size*40*concurrency < m_league_size ) && (new_chunk_size<128) )
+        new_chunk_size*=2;
+    }
+    m_chunk_size = new_chunk_size;
+  }
+
+public:
+  typedef Impl::OpenMPTargetExecTeamMember member_type ;
+};
+} // namespace Impl
+
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Experimental {
+
+inline
+int OpenMPTarget::thread_pool_size( int depth )
+{
+  //return Impl::OpenMPTargetExec::pool_size(depth);
+  return omp_get_max_threads();
+}
+
+KOKKOS_INLINE_FUNCTION
+int OpenMPTarget::thread_pool_rank()
+{
+  return omp_get_thread_num();
+}
+
+} // namespace Experimental
+} // namespace Kokkos
+
+
+namespace Kokkos {
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>
+  TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& count) {
+  return Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>(thread,count);
+}
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>
+  TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& begin, const iType& end) {
+  return Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>(thread,begin,end);
+}
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >
+  ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& count) {
+  return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >(thread,count);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadSingleStruct<Impl::OpenMPTargetExecTeamMember> PerTeam(const Impl::OpenMPTargetExecTeamMember& thread) {
+  return Impl::ThreadSingleStruct<Impl::OpenMPTargetExecTeamMember>(thread);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::VectorSingleStruct<Impl::OpenMPTargetExecTeamMember> PerThread(const Impl::OpenMPTargetExecTeamMember& thread) {
+  return Impl::VectorSingleStruct<Impl::OpenMPTargetExecTeamMember>(thread);
+}
+} // namespace Kokkos
+
+namespace Kokkos {
+
+  /** \brief  Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1.
+   *
+   * The range i=0..N-1 is mapped to all threads of the the calling thread team.
+   * This functionality requires C++11 support.*/
+template<typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>& loop_boundaries, const Lambda& lambda) {
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+    lambda(i);
+}
+
+/** \brief  Inter-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>& loop_boundaries,
+                     const Lambda & lambda, ValueType& result) {
+
+  result = ValueType();
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    result+=tmp;
+  }
+
+  //result = loop_boundaries.thread.team_reduce(result,Impl::JoinAdd<ValueType>());
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>& loop_boundaries,
+                     const Lambda & lambda, const JoinType& join, ValueType& init_result) {
+
+  ValueType result = init_result;
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    join(result,tmp);
+  }
+
+  //init_result = loop_boundaries.thread.team_reduce(result,join);
+}
+
+} //namespace Kokkos
+
+
+namespace Kokkos {
+/** \brief  Intra-thread vector parallel_for. Executes lambda(iType i) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread.
+ * This functionality requires C++11 support.*/
+template<typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >&
+    loop_boundaries, const Lambda& lambda) {
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+    lambda(i);
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >&
+      loop_boundaries, const Lambda & lambda, ValueType& result) {
+  result = ValueType();
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    result+=tmp;
+  }
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >&
+      loop_boundaries, const Lambda & lambda, const JoinType& join, ValueType& init_result) {
+
+  ValueType result = init_result;
+#ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    join(result,tmp);
+  }
+  init_result = result;
+}
+
+/** \brief  Intra-thread vector parallel exclusive prefix sum. Executes lambda(iType i, ValueType & val, bool final)
+ *          for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes in the thread and a scan operation is performed.
+ * Depending on the target execution space the operator might be called twice: once with final=false
+ * and once with final=true. When final==true val contains the prefix sum value. The contribution of this
+ * "i" needs to be added to val no matter whether final==true or not. In a serial execution
+ * (i.e. team_size==1) the operator is only called once with final==true. Scan_val will be set
+ * to the final sum value over all vector lanes.
+ * This functionality requires C++11 support.*/
+template< typename iType, class FunctorType >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >&
+      loop_boundaries, const FunctorType & lambda) {
+
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , void > ValueTraits ;
+  typedef typename ValueTraits::value_type value_type ;
+
+  value_type scan_val = value_type();
+
+#ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,scan_val,true);
+  }
+}
+
+} // namespace Kokkos
+
+namespace Kokkos {
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::OpenMPTargetExecTeamMember>& single_struct, const FunctorType& lambda) {
+  lambda();
+}
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::OpenMPTargetExecTeamMember>& single_struct, const FunctorType& lambda) {
+  if(single_struct.team_member.team_rank()==0) lambda();
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::OpenMPTargetExecTeamMember>& single_struct, const FunctorType& lambda, ValueType& val) {
+  lambda(val);
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::OpenMPTargetExecTeamMember>& single_struct, const FunctorType& lambda, ValueType& val) {
+  if(single_struct.team_member.team_rank()==0) {
+    lambda(val);
+  }
+  single_struct.team_member.team_broadcast(val,0);
+}
+}
+
+#endif /* #ifndef KOKKOS_OPENMPTARGETEXEC_HPP */
+
diff -Naur lammps-19May17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp lammps-20Jun17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp
--- lammps-19May17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp	2017-06-15 09:51:25.550812000 -0600
@@ -0,0 +1,767 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMPTARGET_PARALLEL_HPP
+#define KOKKOS_OPENMPTARGET_PARALLEL_HPP
+
+#include <omp.h>
+#include <iostream>
+#include <Kokkos_Parallel.hpp>
+#include <OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp>
+#include <impl/Kokkos_FunctorAdapter.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType
+                 , Kokkos::RangePolicy< Traits ... >
+                 , Kokkos::Experimental::OpenMPTarget 
+                 >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Traits ...  > Policy ;
+  typedef typename Policy::work_tag     WorkTag ;
+  typedef typename Policy::WorkRange    WorkRange ;
+  typedef typename Policy::member_type  Member ;
+
+  const FunctorType m_functor ;
+  const Policy      m_policy ;
+
+
+public:
+
+  inline void execute() const {
+    execute_impl<WorkTag>();
+  }
+
+  template< class TagType >
+  inline
+  typename std::enable_if< std::is_same< TagType , void >::value >::type
+  execute_impl() const
+    {
+      OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+      OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+      const typename Policy::member_type begin = m_policy.begin();
+      const typename Policy::member_type end = m_policy.end();
+      
+      #pragma omp target teams distribute parallel for map(to:this->m_functor)
+      for(int i=begin; i<end; i++)
+        m_functor(i);
+    }
+
+
+  template< class TagType >
+  inline
+  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+  execute_impl() const
+    {
+      OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+      OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+      const typename Policy::member_type begin = m_policy.begin();
+      const typename Policy::member_type end = m_policy.end();
+
+      #pragma omp target teams distribute parallel for num_threads(128) map(to:this->m_functor)
+      for(int i=begin; i<end; i++)
+        m_functor(TagType(),i);
+    }
+
+  inline
+  ParallelFor( const FunctorType & arg_functor
+             , Policy arg_policy )
+    : m_functor( arg_functor )
+    , m_policy(  arg_policy )
+    {}
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template<class FunctorType, class PolicyType, class ReducerType, class PointerType, class ValueType, int FunctorHasJoin, int UseReducerType>
+struct ParallelReduceSpecialize {
+  static inline void execute(const FunctorType& f, const PolicyType& p , PointerType result_ptr) {
+    printf("Error: Invalid Specialization %i %i\n",FunctorHasJoin,UseReducerType);
+  }
+};
+
+template<class FunctorType, class ReducerType, class PointerType, class ValueType, class ... PolicyArgs>
+struct ParallelReduceSpecialize<FunctorType, Kokkos::RangePolicy<PolicyArgs...>, ReducerType, PointerType, ValueType, 0,0> {
+  typedef Kokkos::RangePolicy<PolicyArgs...> PolicyType;
+  template< class TagType >
+  inline static
+  typename std::enable_if< std::is_same< TagType , void >::value >::type
+  execute_impl(const FunctorType& f, const PolicyType& p, PointerType result_ptr)
+    {
+      OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+      OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+      const typename PolicyType::member_type begin = p.begin();
+      const typename PolicyType::member_type end = p.end();
+      
+      ValueType result = ValueType();
+      #pragma omp target teams distribute parallel for num_teams(512) map(to:f) map(tofrom:result) reduction(+: result)
+      for(int i=begin; i<end; i++)
+        f(i,result);
+
+      *result_ptr=result;
+    }
+
+
+  template< class TagType >
+  inline static
+  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+  execute_impl(const FunctorType& f, const PolicyType& p, PointerType result_ptr)
+    {
+      OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+      OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+      const typename PolicyType::member_type begin = p.begin();
+      const typename PolicyType::member_type end = p.end();
+
+      ValueType result = ValueType();
+      #pragma omp target teams distribute parallel for num_teams(512) map(to:f) map(tofrom: result) reduction(+: result)
+      for(int i=begin; i<end; i++)
+        f(TagType(),i,result);
+      
+      *result_ptr=result;
+    }
+
+
+    inline static
+    void execute(const FunctorType& f, const PolicyType& p, PointerType ptr) {
+      execute_impl<typename PolicyType::work_tag>(f,p,ptr);
+    }
+};
+/*
+template<class FunctorType, class PolicyType, class ReducerType, class PointerType, class ValueType>
+struct ParallelReduceSpecialize<FunctorType, PolicyType, ReducerType, PointerType, ValueType, 0,1> {
+
+  #pragma omp declare reduction(custom: ValueType : ReducerType::join(omp_out, omp_in)) initializer ( ReducerType::init(omp_priv) )
+
+  template< class TagType >
+  inline static
+  typename std::enable_if< std::is_same< TagType , void >::value >::type
+  execute_impl(const FunctorType& f, const PolicyType& p, PointerType result_ptr)
+    {
+      OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+      OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+      const typename PolicyType::member_type begin = p.begin();
+      const typename PolicyType::member_type end = p.end();
+
+      ValueType result = ValueType();
+      #pragma omp target teams distribute parallel for num_teams(512) map(to:f) map(tofrom:result) reduction(custom: result)
+      for(int i=begin; i<end; i++)
+        f(i,result);
+
+      *result_ptr=result;
+    }
+
+
+  template< class TagType >
+  inline static
+  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+  execute_impl(const FunctorType& f, const PolicyType& p, PointerType result_ptr)
+    {
+      OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+      OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+      const typename PolicyType::member_type begin = p.begin();
+      const typename PolicyType::member_type end = p.end();
+
+      ValueType result = ValueType();
+      #pragma omp target teams distribute parallel for num_teams(512) map(to:f) map(tofrom: result) reduction(custom: result)
+      for(int i=begin; i<end; i++)
+        f(TagType(),i,result);
+
+      *result_ptr=result;
+    }
+
+
+    inline static
+    void execute(const FunctorType& f, const PolicyType& p, PointerType ptr) {
+      execute_impl<typename PolicyType::work_tag>(f,p,ptr);
+    }
+};
+*/
+
+template< class FunctorType , class ReducerType, class ... Traits >
+class ParallelReduce< FunctorType
+                    , Kokkos::RangePolicy< Traits ...>
+                    , ReducerType
+                    , Kokkos::Experimental::OpenMPTarget
+                    >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Traits ... > Policy ;
+
+  typedef typename Policy::work_tag     WorkTag ;
+  typedef typename Policy::WorkRange    WorkRange ;
+  typedef typename Policy::member_type  Member ;
+
+  typedef Kokkos::Impl::if_c< std::is_same<InvalidType,ReducerType>::value, FunctorType, ReducerType> ReducerConditional;
+  typedef typename ReducerConditional::type ReducerTypeFwd;
+
+  // Static Assert WorkTag void if ReducerType not InvalidType
+
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd, WorkTag > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTag > ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd, WorkTag > ValueJoin ;
+
+  enum {HasJoin = ReduceFunctorHasJoin<FunctorType>::value };
+  enum {UseReducer = is_reducer_type<ReducerType>::value };
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+  
+  typedef ParallelReduceSpecialize<FunctorType,Policy,ReducerType,pointer_type,typename ValueTraits::value_type,HasJoin,UseReducer> ParForSpecialize;
+
+  const FunctorType   m_functor ;
+  const Policy        m_policy ;
+  const ReducerType   m_reducer ;
+  const pointer_type  m_result_ptr ;
+
+public: 
+  inline void execute() const {
+    ParForSpecialize::execute(m_functor,m_policy,m_result_ptr);    
+  }
+
+  template< class ViewType >
+  inline
+  ParallelReduce( const FunctorType & arg_functor
+                , Policy       arg_policy
+                , const ViewType    & arg_result_view
+                , typename std::enable_if<
+                           Kokkos::is_view< ViewType >::value &&
+                           !Kokkos::is_reducer_type<ReducerType>::value
+                  ,void*>::type = NULL)
+    : m_functor( arg_functor )
+    , m_policy(  arg_policy )
+    , m_reducer( InvalidType() )
+    , m_result_ptr(  arg_result_view.data() )
+    {
+      /*static_assert( std::is_same< typename ViewType::memory_space
+                                      , Kokkos::HostSpace >::value
+        , "Reduction result on Kokkos::Experimental::OpenMPTarget must be a Kokkos::View in HostSpace" );*/
+    }
+
+  inline
+  ParallelReduce( const FunctorType & arg_functor
+                , Policy       arg_policy
+                , const ReducerType& reducer )
+    : m_functor( arg_functor )
+    , m_policy(  arg_policy )
+    , m_reducer( reducer )
+    , m_result_ptr(  reducer.result_view().data() )
+    {
+      /*static_assert( std::is_same< typename ViewType::memory_space
+                                      , Kokkos::HostSpace >::value
+        , "Reduction result on Kokkos::Experimental::OpenMPTarget must be a Kokkos::View in HostSpace" );*/
+    }
+
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Traits >
+class ParallelScan< FunctorType
+                  , Kokkos::RangePolicy< Traits ... >
+                  , Kokkos::Experimental::OpenMPTarget
+                  >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Traits ... > Policy ;
+
+  typedef typename Policy::work_tag     WorkTag ;
+  typedef typename Policy::WorkRange    WorkRange ;
+  typedef typename Policy::member_type  Member ;
+
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType, WorkTag > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType, WorkTag > ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   FunctorType, WorkTag > ValueJoin ;
+  typedef Kokkos::Impl::FunctorValueOps<    FunctorType, WorkTag > ValueOps ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+  const FunctorType   m_functor ;
+  const Policy        m_policy ;
+/*
+  template< class TagType >
+  inline static
+  typename std::enable_if< std::is_same< TagType , void >::value >::type
+  exec_range( const FunctorType & functor
+            , const Member ibeg , const Member iend
+            , reference_type update , const bool final )
+    {
+      #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
+      #ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+      #pragma ivdep
+      #endif
+      #endif
+      for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
+        functor( iwork , update , final );
+      }
+    }
+
+  template< class TagType >
+  inline static
+  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+  exec_range( const FunctorType & functor
+            , const Member ibeg , const Member iend
+            , reference_type update , const bool final )
+    {
+      const TagType t{} ;
+      #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
+      #ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+      #pragma ivdep
+      #endif
+      #endif
+      for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
+        functor( t , iwork , update , final );
+      }
+    }
+*/
+public:
+
+  inline
+  void execute() const
+    {
+/*      OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_scan");
+      OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_scan");
+
+      OpenMPTargetExec::resize_scratch( 2 * ValueTraits::value_size( m_functor ) , 0 );
+
+#pragma omp parallel
+      {
+        OpenMPTargetExec & exec = * OpenMPTargetExec::get_thread_omp();
+        const WorkRange range( m_policy, exec.pool_rank(), exec.pool_size() );
+        const pointer_type ptr =
+          pointer_type( exec.scratch_reduce() ) +
+          ValueTraits::value_count( m_functor );
+        ParallelScan::template exec_range< WorkTag >
+          ( m_functor , range.begin() , range.end()
+          , ValueInit::init( m_functor , ptr ) , false );
+      }
+
+      {
+        const unsigned thread_count = OpenMPTargetExec::pool_size();
+        const unsigned value_count  = ValueTraits::value_count( m_functor );
+
+        pointer_type ptr_prev = 0 ;
+
+        for ( unsigned rank_rev = thread_count ; rank_rev-- ; ) {
+
+          pointer_type ptr = pointer_type( OpenMPTargetExec::pool_rev(rank_rev)->scratch_reduce() );
+
+          if ( ptr_prev ) {
+            for ( unsigned i = 0 ; i < value_count ; ++i ) { ptr[i] = ptr_prev[ i + value_count ] ; }
+            ValueJoin::join( m_functor , ptr + value_count , ptr );
+          }
+          else {
+            ValueInit::init( m_functor , ptr );
+          }
+
+          ptr_prev = ptr ;
+        }
+      }
+
+#pragma omp parallel
+      {
+        OpenMPTargetExec & exec = * OpenMPTargetExec::get_thread_omp();
+        const WorkRange range( m_policy, exec.pool_rank(), exec.pool_size() );
+        const pointer_type ptr = pointer_type( exec.scratch_reduce() );
+        ParallelScan::template exec_range< WorkTag >
+          ( m_functor , range.begin() , range.end()
+          , ValueOps::reference( ptr ) , true );
+      }
+*/
+    }
+
+  //----------------------------------------
+
+  inline
+  ParallelScan( const FunctorType & arg_functor
+              , const Policy      & arg_policy )
+    : m_functor( arg_functor )
+    , m_policy(  arg_policy )
+  {}
+
+  //----------------------------------------
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Properties >
+class ParallelFor< FunctorType
+                 , Kokkos::TeamPolicy< Properties ... >
+                 , Kokkos::Experimental::OpenMPTarget
+                 >
+{
+private:
+
+  typedef Kokkos::Impl::TeamPolicyInternal< Kokkos::Experimental::OpenMPTarget, Properties ... > Policy ;
+  typedef typename Policy::work_tag     WorkTag ;
+  typedef typename Policy::member_type  Member ;
+
+  const FunctorType  m_functor ;
+  const Policy       m_policy ;
+  const int          m_shmem_size ;
+
+public:
+
+  inline void execute() const {
+    OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+    OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+    execute_impl<WorkTag>();
+  }
+
+private:
+  template< class TagType >
+  inline
+  typename std::enable_if< std::is_same< TagType , void >::value >::type
+  execute_impl() const
+    {
+      OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+      OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+      const int league_size = m_policy.league_size();
+      const int team_size = m_policy.team_size();
+      const int vector_length = m_policy.vector_length();
+      const int nteams = OpenMPTargetExec::MAX_ACTIVE_TEAMS<league_size?OpenMPTargetExec::MAX_ACTIVE_TEAMS:league_size;
+
+      OpenMPTargetExec::resize_scratch(0,Policy::member_type::TEAM_REDUCE_SIZE,0,0);
+      void* scratch_ptr = OpenMPTargetExec::get_scratch_ptr();
+
+      #pragma omp target teams distribute parallel for num_teams(league_size) num_threads(team_size*vector_length) schedule(static,1) \
+          map(to:this->m_functor,scratch_ptr) 
+      for(int i=0 ; i<league_size*team_size*vector_length ; i++) {
+        typename Policy::member_type team(i/(team_size*vector_length),league_size,team_size,vector_length, scratch_ptr, 0,0);
+        m_functor(team);
+      }
+    }
+
+
+  template< class TagType >
+  inline
+  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+  execute_impl() const
+    {
+      OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+      OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+      const int league_size = m_policy.league_size();
+      const int team_size = m_policy.team_size();
+      const int vector_length = m_policy.vector_length();
+      const int nteams = OpenMPTargetExec::MAX_ACTIVE_TEAMS<league_size?OpenMPTargetExec::MAX_ACTIVE_TEAMS:league_size;
+
+      OpenMPTargetExec::resize_scratch(0,Policy::member_type::TEAM_REDUCE_SIZE,0,0);
+      void* scratch_ptr = OpenMPTargetExec::get_scratch_ptr();
+      #pragma omp target teams distribute parallel for num_teams(league_size) num_threads(team_size*vector_length) schedule(static,1) \
+         map(to:this->m_functor,scratch_ptr)
+      for(int i=0 ; i<league_size ; i++) {
+        typename Policy::member_type team(i/(team_size*vector_length),league_size,team_size,vector_length, scratch_ptr, 0,0);
+        m_functor(TagType(), team);
+      }
+    }
+
+public:
+
+  inline
+  ParallelFor( const FunctorType & arg_functor ,
+               const Policy      & arg_policy )
+    : m_functor( arg_functor )
+    , m_policy(  arg_policy )
+    , m_shmem_size( arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , arg_policy.team_size() ) )
+    {}
+};
+
+template<class FunctorType, class ReducerType, class PointerType, class ValueType, class ... PolicyArgs>
+struct ParallelReduceSpecialize<FunctorType, TeamPolicyInternal<PolicyArgs...>, ReducerType, PointerType, ValueType, 0,0> {
+  typedef TeamPolicyInternal<PolicyArgs...> PolicyType;
+
+  template< class TagType >
+  inline static
+  typename std::enable_if< std::is_same< TagType , void >::value >::type
+  execute_impl(const FunctorType& f, const PolicyType& p, PointerType result_ptr)
+    {
+      OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+      OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+      
+      const int league_size = p.league_size();
+      const int team_size = p.team_size();
+      const int vector_length = p.vector_length();
+      const int nteams = OpenMPTargetExec::MAX_ACTIVE_TEAMS<league_size?OpenMPTargetExec::MAX_ACTIVE_TEAMS:league_size;
+      
+      OpenMPTargetExec::resize_scratch(0,PolicyType::member_type::TEAM_REDUCE_SIZE,0,0);
+      void* scratch_ptr = OpenMPTargetExec::get_scratch_ptr(); 
+
+      ValueType result = ValueType();
+      #pragma omp target teams distribute parallel for num_teams(nteams) num_threads(team_size*vector_length) \
+         map(to:f,scratch_ptr) map(tofrom:result) reduction(+: result) schedule(static,1)
+      for(int i=0 ; i<league_size*team_size*vector_length ; i++) {
+        typename PolicyType::member_type team(i/(team_size*vector_length),league_size,team_size,vector_length, scratch_ptr, 0,0);
+        f(team,result);
+        if(team.m_vector_lane!=0) result = 0;
+      }
+
+      *result_ptr=result;
+    }
+
+
+  template< class TagType >
+  inline static
+  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+  execute_impl(const FunctorType& f, const PolicyType& p, PointerType result_ptr)
+    {
+      OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+      OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+
+      const int league_size = p.league_size();
+      const int team_size = p.team_size();
+      const int vector_length = p.vector_length();
+      const int nteams = OpenMPTargetExec::MAX_ACTIVE_TEAMS<league_size?OpenMPTargetExec::MAX_ACTIVE_TEAMS:league_size;
+
+      OpenMPTargetExec::resize_scratch(0,PolicyType::member_type::TEAM_REDUCE_SIZE,0,0);
+      void* scratch_ptr = OpenMPTargetExec::get_scratch_ptr();
+
+      ValueType result = ValueType();
+      #pragma omp target teams distribute parallel for num_teams(nteams) num_threads(team_size*vector_length) \
+         map(to:f,scratch_ptr) map(tofrom:result) reduction(+: result) schedule(static,1)
+      for(int i=0 ; i<league_size*team_size*vector_length ; i++) {
+        typename PolicyType::member_type team(i/(team_size*vector_length),league_size,team_size,vector_length, scratch_ptr, 0,0);
+        f(TagType(),team,result);
+        if(team.vector_lane!=0) result = 0;
+      }
+      *result_ptr=result;
+    }
+
+
+    inline static
+    void execute(const FunctorType& f, const PolicyType& p, PointerType ptr) {
+      execute_impl<typename PolicyType::work_tag>(f,p,ptr);
+    }
+};
+
+
+template< class FunctorType , class ReducerType, class ... Properties >
+class ParallelReduce< FunctorType
+                    , Kokkos::TeamPolicy< Properties ... >
+                    , ReducerType
+                    , Kokkos::Experimental::OpenMPTarget
+                    >
+{
+private:
+
+  typedef Kokkos::Impl::TeamPolicyInternal< Kokkos::Experimental::OpenMPTarget, Properties ... >         Policy ;
+
+  typedef typename Policy::work_tag     WorkTag ;
+  typedef typename Policy::member_type  Member ;
+
+  typedef Kokkos::Impl::if_c< std::is_same<InvalidType,ReducerType>::value, FunctorType, ReducerType> ReducerConditional;
+  typedef typename ReducerConditional::type ReducerTypeFwd;
+
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd , WorkTag >  ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTag >  ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd , WorkTag >  ValueJoin ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+  typedef typename ValueTraits::value_type      value_type ;
+
+  enum {HasJoin = ReduceFunctorHasJoin<FunctorType>::value };
+  enum {UseReducer = is_reducer_type<ReducerType>::value };
+
+  typedef ParallelReduceSpecialize<FunctorType,Policy,ReducerType,pointer_type,typename ValueTraits::value_type,HasJoin,UseReducer> ParForSpecialize;
+
+  const FunctorType  m_functor ;
+  const Policy       m_policy ;
+  const ReducerType  m_reducer ;
+  const pointer_type m_result_ptr ;
+  const int          m_shmem_size ;
+
+public:
+
+  inline
+  void execute() const {
+    ParForSpecialize::execute(m_functor,m_policy,m_result_ptr);   
+  }
+
+  template< class ViewType >
+  inline
+  ParallelReduce( const FunctorType  & arg_functor ,
+                  const Policy       & arg_policy ,
+                  const ViewType     & arg_result ,
+                  typename std::enable_if<
+                    Kokkos::is_view< ViewType >::value &&
+                    !Kokkos::is_reducer_type<ReducerType>::value
+                    ,void*>::type = NULL)
+    : m_functor( arg_functor )
+    , m_policy(  arg_policy )
+    , m_reducer( InvalidType() )
+    , m_result_ptr( arg_result.ptr_on_device() )
+    , m_shmem_size( arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , arg_policy.team_size() ) )
+    {}
+
+  inline
+  ParallelReduce( const FunctorType & arg_functor
+    , Policy       arg_policy
+    , const ReducerType& reducer )
+  : m_functor( arg_functor )
+  , m_policy(  arg_policy )
+  , m_reducer( reducer )
+  , m_result_ptr(  reducer.result_view().data() )
+  , m_shmem_size( arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , arg_policy.team_size() ) )
+  {
+  /*static_assert( std::is_same< typename ViewType::memory_space
+                          , Kokkos::HostSpace >::value
+  , "Reduction result on Kokkos::Experimental::OpenMPTarget must be a Kokkos::View in HostSpace" );*/
+  }
+
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+
+namespace Kokkos {
+namespace Impl {
+
+  template<typename iType>
+  struct TeamThreadRangeBoundariesStruct<iType,OpenMPTargetExecTeamMember> {
+    typedef iType index_type;
+    const iType start;
+    const iType end;
+    const iType increment;
+
+    inline
+    TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const iType& count):
+      start( thread_.team_rank() ),
+      end( count ),
+      increment( thread_.team_size() )
+    {}
+    inline
+    TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const iType& begin_, const iType& end_):
+      start( begin_+thread_.team_rank() ),
+      end( end_ ),
+      increment( thread_.team_size() )
+    {}
+  };
+
+  template<typename iType>
+  struct ThreadVectorRangeBoundariesStruct<iType,OpenMPTargetExecTeamMember> {
+    typedef iType index_type;
+    const iType start;
+    const iType end;
+    const iType increment;
+
+    inline
+    ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const iType& count):
+      start( thread_.m_vector_lane ),
+      end( count ),
+      increment( thread_.m_vector_length )
+    {}
+    inline
+    ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const iType& begin_, const iType& end_):
+      start( begin_+thread_.m_vector_lane ),
+      end( end_ ),
+      increment( thread_.m_vector_length )
+    {}
+  };
+
+  template<typename iType>
+  KOKKOS_INLINE_FUNCTION
+  Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>
+    TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& count) {
+    return Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>(thread,count);
+  }
+  
+  template<typename iType>
+  KOKKOS_INLINE_FUNCTION
+  Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>
+    TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& begin, const iType& end) {
+    return Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>(thread,begin,end);
+  }
+
+  template<typename iType>
+  KOKKOS_INLINE_FUNCTION
+  Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >
+    ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& count) {
+    return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >(thread,count);
+  }
+
+  template<typename iType>
+  KOKKOS_INLINE_FUNCTION
+  Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>
+    ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& begin, const iType& end) {
+    return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>(thread,begin,end);
+  }
+
+}
+
+}
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* KOKKOS_OPENMPTARGET_PARALLEL_HPP */
+
diff -Naur lammps-19May17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp lammps-20Jun17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp
--- lammps-19May17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp	2017-06-15 09:51:25.550812000 -0600
@@ -0,0 +1,329 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core.hpp>
+
+#if defined( KOKKOS_ENABLE_OPENMPTARGET ) && defined( KOKKOS_ENABLE_TASKPOLICY )
+
+#include <impl/Kokkos_TaskQueue_impl.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template class TaskQueue< Kokkos::Experimental::OpenMPTarget > ;
+
+//----------------------------------------------------------------------------
+
+TaskExec< Kokkos::Experimental::OpenMPTarget >::
+TaskExec()
+  : m_self_exec( 0 )
+  , m_team_exec( 0 )
+  , m_sync_mask( 0 )
+  , m_sync_value( 0 )
+  , m_sync_step( 0 )
+  , m_group_rank( 0 )
+  , m_team_rank( 0 )
+  , m_team_size( 1 )
+{
+}
+
+TaskExec< Kokkos::Experimental::OpenMPTarget >::
+TaskExec( Kokkos::Impl::OpenMPTargetExec & arg_exec , int const arg_team_size )
+  : m_self_exec( & arg_exec )
+  , m_team_exec( arg_exec.pool_rev(arg_exec.pool_rank_rev() / arg_team_size) )
+  , m_sync_mask( 0 )
+  , m_sync_value( 0 )
+  , m_sync_step( 0 )
+  , m_group_rank( arg_exec.pool_rank_rev() / arg_team_size )
+  , m_team_rank(  arg_exec.pool_rank_rev() % arg_team_size )
+  , m_team_size(  arg_team_size )
+{
+  // This team spans
+  //    m_self_exec->pool_rev( team_size * group_rank )
+  //    m_self_exec->pool_rev( team_size * ( group_rank + 1 ) - 1 )
+
+  int64_t volatile * const sync = (int64_t *) m_self_exec->scratch_reduce();
+
+  sync[0] = int64_t(0) ;
+  sync[1] = int64_t(0) ;
+
+  for ( int i = 0 ; i < m_team_size ; ++i ) {
+    m_sync_value |= int64_t(1) << (8*i);
+    m_sync_mask  |= int64_t(3) << (8*i);
+  }
+
+  Kokkos::memory_fence();
+}
+
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+
+void TaskExec< Kokkos::Experimental::OpenMPTarget >::team_barrier_impl() const
+{
+  if ( m_team_exec->scratch_reduce_size() < int(2 * sizeof(int64_t)) ) {
+    Kokkos::abort("TaskQueue<OpenMPTarget> scratch_reduce memory too small");
+  }
+
+  // Use team shared memory to synchronize.
+  // Alternate memory locations between barriers to avoid a sequence
+  // of barriers overtaking one another.
+
+  int64_t volatile * const sync =
+    ((int64_t *) m_team_exec->scratch_reduce()) + ( m_sync_step & 0x01 );
+
+  // This team member sets one byte within the sync variable
+  int8_t volatile * const sync_self =
+   ((int8_t *) sync) + m_team_rank ;
+
+#if 0
+fprintf( stdout
+       , "barrier group(%d) member(%d) step(%d) wait(%lx) : before(%lx)\n"
+       , m_group_rank
+       , m_team_rank
+       , m_sync_step
+       , m_sync_value
+       , *sync
+       );
+fflush(stdout);
+#endif
+
+  *sync_self = int8_t( m_sync_value & 0x03 ); // signal arrival
+
+  while ( m_sync_value != *sync ); // wait for team to arrive
+
+#if 0
+fprintf( stdout
+       , "barrier group(%d) member(%d) step(%d) wait(%lx) : after(%lx)\n"
+       , m_group_rank
+       , m_team_rank
+       , m_sync_step
+       , m_sync_value
+       , *sync
+       );
+fflush(stdout);
+#endif
+
+  ++m_sync_step ;
+
+  if ( 0 == ( 0x01 & m_sync_step ) ) { // Every other step
+    m_sync_value ^= m_sync_mask ;
+    if ( 1000 < m_sync_step ) m_sync_step = 0 ;
+  }
+}
+
+#endif
+
+//----------------------------------------------------------------------------
+
+void TaskQueueSpecialization< Kokkos::Experimental::OpenMPTarget >::execute
+  ( TaskQueue< Kokkos::Experimental::OpenMPTarget > * const queue )
+{
+  using execution_space = Kokkos::Experimental::OpenMPTarget ;
+  using queue_type      = TaskQueue< execution_space > ;
+  using task_root_type  = TaskBase< execution_space , void , void > ;
+  using PoolExec        = Kokkos::Impl::OpenMPTargetExec ;
+  using Member          = TaskExec< execution_space > ;
+
+  task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
+
+  // Required:  team_size <= 8
+
+  const int team_size = PoolExec::pool_size(2); // Threads per core
+  // const int team_size = PoolExec::pool_size(1); // Threads per NUMA
+
+  if ( 8 < team_size ) {
+    Kokkos::abort("TaskQueue<OpenMPTarget> unsupported team size");
+  }
+
+#pragma omp parallel
+  {
+    PoolExec & self = *PoolExec::get_thread_omp();
+
+    Member single_exec ;
+    Member team_exec( self , team_size );
+
+    // Team shared memory
+    task_root_type * volatile * const task_shared =
+      (task_root_type **) team_exec.m_team_exec->scratch_thread();
+
+// Barrier across entire OpenMPTarget thread pool to insure initialization
+#pragma omp barrier
+
+    // Loop until all queues are empty and no tasks in flight
+
+    do {
+
+      task_root_type * task = 0 ;
+
+      // Each team lead attempts to acquire either a thread team task
+      // or a single thread task for the team.
+
+      if ( 0 == team_exec.team_rank() ) {
+
+        task = 0 < *((volatile int *) & queue->m_ready_count) ? end : 0 ;
+
+        // Loop by priority and then type
+        for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) {
+          for ( int j = 0 ; j < 2 && end == task ; ++j ) {
+            task = queue_type::pop_task( & queue->m_ready[i][j] );
+          }
+        }
+      }
+
+      // Team lead broadcast acquired task to team members:
+
+      if ( 1 < team_exec.team_size() ) {
+
+        if ( 0 == team_exec.team_rank() ) *task_shared = task ;
+
+        // Fence to be sure task_shared is stored before the barrier
+        Kokkos::memory_fence();
+
+        // Whole team waits for every team member to reach this statement
+        team_exec.team_barrier();
+
+        // Fence to be sure task_shared is stored
+        Kokkos::memory_fence();
+
+        task = *task_shared ;
+      }
+
+#if 0
+fprintf( stdout
+       , "\nexecute group(%d) member(%d) task_shared(0x%lx) task(0x%lx)\n"
+       , team_exec.m_group_rank
+       , team_exec.m_team_rank
+       , uintptr_t(task_shared)
+       , uintptr_t(task)
+       );
+fflush(stdout);
+#endif
+
+      if ( 0 == task ) break ; // 0 == m_ready_count
+
+      if ( end == task ) {
+        // All team members wait for whole team to reach this statement.
+        // Is necessary to prevent task_shared from being updated
+        // before it is read by all threads.
+        team_exec.team_barrier();
+      }
+      else if ( task_root_type::TaskTeam == task->m_task_type ) {
+        // Thread Team Task
+        (*task->m_apply)( task , & team_exec );
+
+        // The m_apply function performs a barrier
+
+        if ( 0 == team_exec.team_rank() ) {
+          // team member #0 completes the task, which may delete the task
+          queue->complete( task ); 
+        }
+      }
+      else {
+        // Single Thread Task
+
+        if ( 0 == team_exec.team_rank() ) {
+
+          (*task->m_apply)( task , & single_exec );
+
+          queue->complete( task ); 
+        }
+
+        // All team members wait for whole team to reach this statement.
+        // Not necessary to complete the task.
+        // Is necessary to prevent task_shared from being updated
+        // before it is read by all threads.
+        team_exec.team_barrier();
+      }
+    } while(1);
+  }
+// END #pragma omp parallel
+
+}
+
+void TaskQueueSpecialization< Kokkos::Experimental::OpenMPTarget >::
+  iff_single_thread_recursive_execute
+    ( TaskQueue< Kokkos::Experimental::OpenMPTarget > * const queue )
+{
+  using execution_space = Kokkos::Experimental::OpenMPTarget ;
+  using queue_type      = TaskQueue< execution_space > ;
+  using task_root_type  = TaskBase< execution_space , void , void > ;
+  using Member          = TaskExec< execution_space > ;
+
+  if ( 1 == omp_get_num_threads() ) {
+
+    task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
+
+    Member single_exec ;
+
+    task_root_type * task = end ;
+
+    do {
+
+      task = end ;
+
+      // Loop by priority and then type
+      for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) {
+        for ( int j = 0 ; j < 2 && end == task ; ++j ) {
+          task = queue_type::pop_task( & queue->m_ready[i][j] );
+        }
+      }
+
+      if ( end == task ) break ;
+
+      (*task->m_apply)( task , & single_exec );
+
+      queue->complete( task ); 
+
+    } while(1);
+  }
+}
+
+}} /* namespace Kokkos::Impl */
+
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_OPENMPTARGET ) && defined( KOKKOS_ENABLE_TASKPOLICY ) */
+
+
diff -Naur lammps-19May17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.hpp lammps-20Jun17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.hpp
--- lammps-19May17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.hpp	2017-06-15 09:51:25.550812000 -0600
@@ -0,0 +1,356 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_OPENMP_TASK_HPP
+#define KOKKOS_IMPL_OPENMP_TASK_HPP
+
+#if defined( KOKKOS_ENABLE_TASKPOLICY )
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+class TaskQueueSpecialization< Kokkos::Experimental::OpenMPTarget >
+{
+public:
+
+  using execution_space = Kokkos::Experimental::OpenMPTarget ;
+  using queue_type      = Kokkos::Impl::TaskQueue< execution_space > ;
+  using task_base_type  = Kokkos::Impl::TaskBase< execution_space , void , void > ;
+
+  // Must specify memory space
+  using memory_space = Kokkos::HostSpace ;
+
+  static
+  void iff_single_thread_recursive_execute( queue_type * const );
+
+  // Must provide task queue execution function
+  static void execute( queue_type * const );
+
+  // Must provide mechanism to set function pointer in
+  // execution space from the host process.
+  template< typename FunctorType >
+  static
+  void proc_set_apply( task_base_type::function_type * ptr )
+    {
+      using TaskType = TaskBase< Kokkos::Experimental::OpenMPTarget
+                               , typename FunctorType::value_type
+                               , FunctorType
+                               > ;
+       *ptr = TaskType::apply ;
+    }
+};
+
+extern template class TaskQueue< Kokkos::Experimental::OpenMPTarget > ;
+
+//----------------------------------------------------------------------------
+
+template<>
+class TaskExec< Kokkos::Experimental::OpenMPTarget >
+{
+private:
+
+  TaskExec( TaskExec && ) = delete ;
+  TaskExec( TaskExec const & ) = delete ;
+  TaskExec & operator = ( TaskExec && ) = delete ;
+  TaskExec & operator = ( TaskExec const & ) = delete ;
+
+
+  using PoolExec = Kokkos::Impl::OpenMPTargetExec ;
+
+  friend class Kokkos::Impl::TaskQueue< Kokkos::Experimental::OpenMPTarget > ;
+  friend class Kokkos::Impl::TaskQueueSpecialization< Kokkos::Experimental::OpenMPTarget > ;
+
+  PoolExec * const m_self_exec ;  ///< This thread's thread pool data structure 
+  PoolExec * const m_team_exec ;  ///< Team thread's thread pool data structure
+  int64_t          m_sync_mask ;
+  int64_t mutable  m_sync_value ;
+  int     mutable  m_sync_step ;
+  int              m_group_rank ; ///< Which "team" subset of thread pool
+  int              m_team_rank ;  ///< Which thread within a team
+  int              m_team_size ;
+
+  TaskExec();
+  TaskExec( PoolExec & arg_exec , int arg_team_size );
+
+  void team_barrier_impl() const ;
+
+public:
+
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+  void * team_shared() const
+    { return m_team_exec ? m_team_exec->scratch_thread() : (void*) 0 ; }
+
+  int team_shared_size() const
+    { return m_team_exec ? m_team_exec->scratch_thread_size() : 0 ; }
+
+  /**\brief  Whole team enters this function call
+   *         before any teeam member returns from
+   *         this function call.
+   */
+  void team_barrier() const { if ( 1 < m_team_size ) team_barrier_impl(); }
+#else
+  KOKKOS_INLINE_FUNCTION void team_barrier() const {}
+  KOKKOS_INLINE_FUNCTION void * team_shared() const { return 0 ; }
+  KOKKOS_INLINE_FUNCTION int team_shared_size() const { return 0 ; }
+#endif
+
+  KOKKOS_INLINE_FUNCTION
+  int team_rank() const { return m_team_rank ; }
+
+  KOKKOS_INLINE_FUNCTION
+  int team_size() const { return m_team_size ; }
+};
+
+}} /* namespace Kokkos::Impl */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > >
+TeamThreadRange
+  ( Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > & thread
+  , const iType & count )
+{
+  return Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > >(thread,count);
+}
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct<iType,Impl:: TaskExec< Kokkos::Experimental::OpenMPTarget > >
+TeamThreadRange
+  ( Impl:: TaskExec< Kokkos::Experimental::OpenMPTarget > & thread
+  , const iType & start
+  , const iType & end )
+{
+  return Impl::TeamThreadRangeBoundariesStruct<iType,Impl:: TaskExec< Kokkos::Experimental::OpenMPTarget > >(thread,start,end);
+}
+
+/** \brief  Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team.
+ * This functionality requires C++11 support.
+*/
+template<typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION
+void parallel_for
+  ( const Impl::TeamThreadRangeBoundariesStruct<iType,Impl:: TaskExec< Kokkos::Experimental::OpenMPTarget > >& loop_boundaries
+  , const Lambda& lambda
+  )
+{
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i);
+  }
+}
+
+template<typename iType, class Lambda, typename ValueType>
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+  ( const Impl::TeamThreadRangeBoundariesStruct<iType,Impl:: TaskExec< Kokkos::Experimental::OpenMPTarget > >& loop_boundaries
+  , const Lambda& lambda
+  , ValueType& initialized_result)
+{
+  int team_rank = loop_boundaries.thread.team_rank(); // member num within the team
+  ValueType result = initialized_result;
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i, result);
+  }
+
+  if ( 1 < loop_boundaries.thread.team_size() ) {
+
+    ValueType *shared = (ValueType*) loop_boundaries.thread.team_shared();
+
+    loop_boundaries.thread.team_barrier();
+    shared[team_rank] = result;
+
+    loop_boundaries.thread.team_barrier();
+
+    // reduce across threads to thread 0
+    if (team_rank == 0) {
+      for (int i = 1; i < loop_boundaries.thread.team_size(); i++) {
+        shared[0] += shared[i];
+      }
+    }
+
+    loop_boundaries.thread.team_barrier();
+
+    // broadcast result
+    initialized_result = shared[0];
+  }
+  else {
+    initialized_result = result ;
+  }
+}
+
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+  (const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > >& loop_boundaries,
+   const Lambda & lambda,
+   const JoinType & join,
+   ValueType& initialized_result)
+{
+  int team_rank = loop_boundaries.thread.team_rank(); // member num within the team
+  ValueType result = initialized_result;
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i, result);
+  }
+
+  if ( 1 < loop_boundaries.thread.team_size() ) {
+    ValueType *shared = (ValueType*) loop_boundaries.thread.team_shared();
+
+    loop_boundaries.thread.team_barrier();
+    shared[team_rank] = result;
+
+    loop_boundaries.thread.team_barrier();
+
+    // reduce across threads to thread 0
+    if (team_rank == 0) {
+      for (int i = 1; i < loop_boundaries.thread.team_size(); i++) {
+        join(shared[0], shared[i]);
+      }
+    }
+
+    loop_boundaries.thread.team_barrier();
+
+    // broadcast result
+    initialized_result = shared[0];
+  }
+  else {
+    initialized_result = result ;
+  }
+}
+
+// placeholder for future function
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > >& loop_boundaries,
+   const Lambda & lambda,
+   ValueType& initialized_result)
+{
+}
+
+// placeholder for future function
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > >& loop_boundaries,
+   const Lambda & lambda,
+   const JoinType & join,
+   ValueType& initialized_result)
+{
+}
+
+template< typename ValueType, typename iType, class Lambda >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan
+  (const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > >& loop_boundaries,
+   const Lambda & lambda)
+{
+  ValueType accum = 0 ;
+  ValueType val, local_total;
+  ValueType *shared = (ValueType*) loop_boundaries.thread.team_shared();
+  int team_size = loop_boundaries.thread.team_size();
+  int team_rank = loop_boundaries.thread.team_rank(); // member num within the team
+
+  // Intra-member scan
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    local_total = 0;
+    lambda(i,local_total,false);
+    val = accum;
+    lambda(i,val,true);
+    accum += local_total;
+  }
+
+  shared[team_rank] = accum;
+  loop_boundaries.thread.team_barrier();
+
+  // Member 0 do scan on accumulated totals
+  if (team_rank == 0) {
+    for( iType i = 1; i < team_size; i+=1) {
+      shared[i] += shared[i-1];
+    }
+    accum = 0; // Member 0 set accum to 0 in preparation for inter-member scan
+  }
+
+  loop_boundaries.thread.team_barrier();
+
+  // Inter-member scan adding in accumulated totals
+  if (team_rank != 0) { accum = shared[team_rank-1]; }
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    local_total = 0;
+    lambda(i,local_total,false);
+    val = accum;
+    lambda(i,val,true);
+    accum += local_total;
+  }
+}
+
+// placeholder for future function
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan
+  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > >& loop_boundaries,
+   const Lambda & lambda)
+{
+}
+
+
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKPOLICY ) */
+#endif /* #ifndef KOKKOS_IMPL_OPENMP_TASK_HPP */
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.cpp lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.cpp
--- lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.cpp	2017-05-18 09:22:22.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,12 +41,13 @@
 //@HEADER
 */
 
-#include <Kokkos_Core_fwd.hpp>
-
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_QTHREADS )
 
-#include <stdio.h>
-#include <stdlib.h>
+#include <Kokkos_Core_fwd.hpp>
+
+#include <cstdio>
+#include <cstdlib>
 #include <iostream>
 #include <sstream>
 #include <utility>
@@ -215,6 +216,8 @@
 int Qthreads::shepherd_size() const { return Impl::s_number_shepherds; }
 int Qthreads::shepherd_worker_size() const { return Impl::s_number_workers_per_shepherd; }
 
+const char* Qthreads::name() { return "Qthreads"; }
+
 } // namespace Kokkos
 
 //----------------------------------------------------------------------------
@@ -516,4 +519,7 @@
 
 } // namespace Kokkos
 
+#else
+void KOKKOS_SRC_QTHREADS_EXEC_PREVENT_LINK_ERROR() {}
 #endif // #if defined( KOKKOS_ENABLE_QTHREADS )
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp
--- lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp	2017-05-18 09:22:22.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,6 +44,9 @@
 #ifndef KOKKOS_QTHREADSEXEC_HPP
 #define KOKKOS_QTHREADSEXEC_HPP
 
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_QTHREADS )
+
 #include <impl/Kokkos_spinwait.hpp>
 
 //----------------------------------------------------------------------------
@@ -637,4 +640,6 @@
 
 //----------------------------------------------------------------------------
 
+#endif
 #endif // #define KOKKOS_QTHREADSEXEC_HPP
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp
--- lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp	2017-05-18 09:22:22.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,6 +44,9 @@
 #ifndef KOKKOS_QTHREADS_PARALLEL_HPP
 #define KOKKOS_QTHREADS_PARALLEL_HPP
 
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_QTHREADS )
+
 #include <vector>
 
 #include <Kokkos_Parallel.hpp>
@@ -724,4 +727,6 @@
 
 } // namespace Kokkos
 
+#endif
 #endif /* #define KOKKOS_QTHREADS_PARALLEL_HPP */
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.cpp lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.cpp
--- lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.cpp	2017-05-18 09:22:22.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,10 +41,10 @@
 //@HEADER
 */
 
-#include <Kokkos_Core.hpp>
-
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_QTHREADS ) && defined( KOKKOS_ENABLE_TASKPOLICY )
 
+#include <Kokkos_Core.hpp>
 #include <impl/Kokkos_TaskQueue_impl.hpp>
 
 //----------------------------------------------------------------------------
@@ -314,7 +314,7 @@
 }} /* namespace Kokkos::Impl */
 
 //----------------------------------------------------------------------------
-
+#else
+void KOKKOS_SRC_QTHREADS_TASK_PREVENT_LINK_ERROR() {}
 #endif /* #if defined( KOKKOS_ENABLE_QTHREADS ) && defined( KOKKOS_ENABLE_TASKPOLICY ) */
 
-
diff -Naur lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.hpp lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.hpp
--- lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.hpp	2017-05-18 09:22:22.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,7 +44,8 @@
 #ifndef KOKKOS_IMPL_QTHREADS_TASK_HPP
 #define KOKKOS_IMPL_QTHREADS_TASK_HPP
 
-#if defined( KOKKOS_ENABLE_TASKPOLICY )
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_QTHREADS ) && defined( KOKKOS_ENABLE_TASKPOLICY )
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
diff -Naur lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.cpp.old lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.cpp.old
--- lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.cpp.old	2017-05-18 09:22:22.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.cpp.old	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,20 +36,22 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
 // Experimental unified task-data parallel manycore LDRD.
 
-#include <Kokkos_Core_fwd.hpp>
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_QTHREADS )
 
-#include <stdio.h>
+#include <Kokkos_Core_fwd.hpp>
+
+#include <cstdio>
+#include <cstdlib>
 
-#include <stdlib.h>
 #include <stdexcept>
 #include <iostream>
 #include <sstream>
@@ -448,7 +450,7 @@
 TaskPolicy
   ( const unsigned /* arg_task_max_count */
   , const unsigned /* arg_task_max_size */
-  , const unsigned arg_task_default_dependence_capacity 
+  , const unsigned arg_task_default_dependence_capacity
   , const unsigned arg_task_team_size
   )
   : m_default_dependence_capacity( arg_task_default_dependence_capacity )
@@ -484,5 +486,8 @@
 } // namespace Experimental
 } // namespace Kokkos
 
+#else
+void KOKKOS_CORE_SRC_QTHREADS_KOKKOS_QTHREADS_TASKPOLICY_PREVENT_LINK_ERROR() {}
 #endif // #if defined( KOKKOS_ENABLE_TASKDAG )
 #endif // #if defined( KOKKOS_ENABLE_QTHREADS )
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.hpp.old lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.hpp.old
--- lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.hpp.old	2017-05-18 09:22:22.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.hpp.old	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -46,6 +46,9 @@
 #ifndef KOKKOS_QTHREADS_TASKSCHEDULER_HPP
 #define KOKKOS_QTHREADS_TASKSCHEDULER_HPP
 
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
 #include <string>
 #include <typeinfo>
 #include <stdexcept>
@@ -69,7 +72,6 @@
 
 #include <impl/Kokkos_FunctorAdapter.hpp>
 
-#if defined( KOKKOS_ENABLE_TASKDAG )
 
 //----------------------------------------------------------------------------
 
@@ -505,7 +507,7 @@
 
   template< class ValueType >
   const Future< ValueType , execution_space > &
-    spawn( const Future< ValueType , execution_space > & f 
+    spawn( const Future< ValueType , execution_space > & f
          , const bool priority = false ) const
       {
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
@@ -632,7 +634,7 @@
     }
 
   template< class FunctorType >
-  void respawn( FunctorType * task_functor 
+  void respawn( FunctorType * task_functor
               , const bool priority = false ) const
     {
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
diff -Naur lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue.hpp lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue.hpp
--- lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue.hpp	2017-05-18 09:22:22.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,7 +41,11 @@
 //@HEADER
 */
 
-#if defined( KOKKOS_ENABLE_TASKPOLICY )
+#ifndef KOKKOS_QTHREADS_TASKQUEUE_HPP
+#define KOKKOS_QTHREADS_TASKQUEUE_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_QTHREADS ) && defined( KOKKOS_ENABLE_TASKPOLICY )
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -60,7 +64,7 @@
   using execution_space = Kokkos::Qthread ;
   using memory_space    = Kokkos::HostSpace
   using device_type     = Kokkos::Device< execution_space, memory_space > ;
-  using memory_pool     = Kokkos::Experimental::MemoryPool< device_type > ;
+  using memory_pool     = Kokkos::MemoryPool< device_type > ;
   using task_root_type  = Kokkos::Impl::TaskBase< execution_space, void, void > ;
 
   friend class Kokkos::TaskScheduler< execution_space > ;
@@ -317,3 +321,5 @@
 //----------------------------------------------------------------------------
 
 #endif /* #if defined( KOKKOS_ENABLE_TASKPOLICY ) */
+#endif // KOKKOS_QTHREADS_TASKQUEUE_HPP
+
diff -Naur lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue_impl.hpp lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue_impl.hpp
--- lammps-19May17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue_impl.hpp	2017-05-18 09:22:22.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue_impl.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,7 +41,11 @@
 //@HEADER
 */
 
-#if defined( KOKKOS_ENABLE_TASKPOLICY )
+#ifndef KOKKOS_QTHREADS_TASKQUEUE_IMPL_HPP
+#define KOKKOS_QTHREADS_TASKQUEUE_IMPL_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_QTHREADS ) && defined( KOKKOS_ENABLE_TASKPOLICY )
 
 namespace Kokkos {
 namespace Impl {
@@ -433,4 +437,5 @@
 
 
 #endif /* #if defined( KOKKOS_ENABLE_TASKPOLICY ) */
+#endif // KOKKOS_QTHREADS_TASKQUEUE_IMPL_HPP
 
diff -Naur lammps-19May17/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp lammps-20Jun17/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
--- lammps-19May17/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,11 +41,13 @@
 //@HEADER
 */
 
-#include <Kokkos_Core_fwd.hpp>
 
-#if defined( KOKKOS_ENABLE_PTHREAD ) || defined( KOKKOS_ENABLE_WINTHREAD )
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_THREADS )
+
+#include <Kokkos_Core_fwd.hpp>
 
-#include <stdint.h>
+#include <cstdint>
 #include <limits>
 #include <utility>
 #include <iostream>
@@ -512,8 +514,8 @@
 
   s << "Kokkos::Threads" ;
 
-#if defined( KOKKOS_ENABLE_PTHREAD )
-  s << " KOKKOS_ENABLE_PTHREAD" ;
+#if defined( KOKKOS_ENABLE_THREADS )
+  s << " KOKKOS_ENABLE_THREADS" ;
 #endif
 #if defined( KOKKOS_ENABLE_HWLOC )
   s << " hwloc[" << numa_count << "x" << cores_per_numa << "x" << threads_per_core << "]" ;
@@ -817,10 +819,12 @@
 }
 #endif
 
+const char* Threads::name() { return "Threads"; }
 } /* namespace Kokkos */
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
-
-#endif /* #if defined( KOKKOS_ENABLE_PTHREAD ) || defined( KOKKOS_ENABLE_WINTHREAD ) */
+#else
+void KOKKOS_CORE_SRC_THREADS_EXEC_PREVENT_LINK_ERROR() {}
+#endif /* #if defined( KOKKOS_ENABLE_THREADS ) */
 
diff -Naur lammps-19May17/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp lammps-20Jun17/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
--- lammps-19May17/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,7 +44,10 @@
 #ifndef KOKKOS_THREADSEXEC_HPP
 #define KOKKOS_THREADSEXEC_HPP
 
-#include <stdio.h>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_THREADS )
+
+#include <cstdio>
 
 #include <utility>
 #include <impl/Kokkos_spinwait.hpp>
@@ -626,6 +629,6 @@
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
-
+#endif
 #endif /* #define KOKKOS_THREADSEXEC_HPP */
 
diff -Naur lammps-19May17/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp lammps-20Jun17/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp
--- lammps-19May17/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,18 +36,16 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
-#include <Kokkos_Core_fwd.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_PTHREAD )
 
+#include <Kokkos_Core_fwd.hpp>
 /* Standard 'C' Linux libraries */
 
 #include <pthread.h>
@@ -154,6 +152,8 @@
 
 #elif defined( KOKKOS_ENABLE_WINTHREAD )
 
+#include <Kokkos_Core_fwd.hpp>
+
 /* Windows libraries */
 #include <winsock2.h>
 #include <windows.h>
@@ -247,9 +247,7 @@
 } // namespace Impl
 } // namespace Kokkos
 
+#else
+void KOKKOS_CORE_SRC_THREADS_EXEC_BASE_PREVENT_LINK_ERROR() {}
 #endif /* end #elif defined( KOKKOS_ENABLE_WINTHREAD ) */
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-
 
diff -Naur lammps-19May17/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp lammps-20Jun17/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp
--- lammps-19May17/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,7 +44,10 @@
 #ifndef KOKKOS_THREADSTEAM_HPP
 #define KOKKOS_THREADSTEAM_HPP
 
-#include <stdio.h>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_THREADS )
+
+#include <cstdio>
 
 #include <utility>
 #include <impl/Kokkos_spinwait.hpp>
@@ -173,7 +176,9 @@
   }
 
   template< typename Type >
-  KOKKOS_INLINE_FUNCTION Type team_reduce( const Type & value ) const
+  KOKKOS_INLINE_FUNCTION
+  typename std::enable_if< !Kokkos::is_reducer< Type >::value , Type>::type
+  team_reduce( const Type & value ) const
 #if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
     { return Type(); }
 #else
@@ -202,6 +207,55 @@
     }
 #endif
 
+    template< typename ReducerType >
+    KOKKOS_INLINE_FUNCTION
+    typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type
+  #if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    team_reduce( const ReducerType & ) const
+      {}
+  #else
+    team_reduce( const ReducerType & reducer ) const
+    {
+      typedef typename ReducerType::value_type value_type;
+      // Make sure there is enough scratch space:
+      typedef typename if_c< sizeof(value_type) < TEAM_REDUCE_SIZE
+                           , value_type , void >::type type ;
+
+      if ( 0 == m_exec ) return ;
+
+      type * const local_value = ((type*) m_exec->scratch_memory());
+
+      // Set this thread's contribution
+      *local_value = reducer.reference() ;
+
+      // Fence to make sure the base team member has access:
+      memory_fence();
+
+      if ( team_fan_in() ) {
+        // The last thread to synchronize returns true, all other threads wait for team_fan_out()
+        type * const team_value = ((type*) m_team_base[0]->scratch_memory());
+
+        // Join to the team value:
+        for ( int i = 1 ; i < m_team_size ; ++i ) {
+          reducer.join( *team_value , *((type*) m_team_base[i]->scratch_memory()) );
+        }
+
+        // Team base thread may "lap" member threads so copy out to their local value.
+        for ( int i = 1 ; i < m_team_size ; ++i ) {
+          *((type*) m_team_base[i]->scratch_memory()) = *team_value ;
+        }
+
+        // Fence to make sure all team members have access
+        memory_fence();
+      }
+
+      team_fan_out();
+
+      // Value was changed by the team base
+      reducer.reference() = *((type volatile const *) local_value);
+    }
+  #endif
+
   template< class ValueType, class JoinOp >
   KOKKOS_INLINE_FUNCTION ValueType
     team_reduce( const ValueType & value
@@ -760,7 +814,8 @@
  * val is performed and put into result. This functionality requires C++11 support.*/
 template< typename iType, class Lambda, typename ValueType >
 KOKKOS_INLINE_FUNCTION
-void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember>& loop_boundaries,
+typename std::enable_if< !Kokkos::is_reducer< ValueType >::value >::type
+parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember>& loop_boundaries,
                      const Lambda & lambda, ValueType& result) {
 
   result = ValueType();
@@ -774,6 +829,21 @@
   result = loop_boundaries.thread.team_reduce(result,Impl::JoinAdd<ValueType>());
 }
 
+template< typename iType, class Lambda, typename ReducerType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type
+parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember>& loop_boundaries,
+                     const Lambda & lambda, const ReducerType& reducer) {
+
+  reducer.init(reducer.reference());
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,reducer.reference());
+  }
+
+  loop_boundaries.thread.team_reduce(reducer);
+}
+
 /** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
  *
  * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
@@ -822,17 +892,26 @@
  * val is performed and put into result. This functionality requires C++11 support.*/
 template< typename iType, class Lambda, typename ValueType >
 KOKKOS_INLINE_FUNCTION
-void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember >&
+typename std::enable_if< !Kokkos::is_reducer< ValueType >::value >::type
+parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember >&
       loop_boundaries, const Lambda & lambda, ValueType& result) {
   result = ValueType();
-#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
-#pragma ivdep
-#endif
   for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
     lambda(i,result);
   }
 }
 
+template< typename iType, class Lambda, typename ReducerType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type
+parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember >&
+      loop_boundaries, const Lambda & lambda, const ReducerType& reducer) {
+  reducer.init(reducer.reference());
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,reducer.reference());
+  }
+}
+
 /** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
  *
  * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
@@ -915,6 +994,6 @@
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
-
+#endif
 #endif /* #define KOKKOS_THREADSTEAM_HPP */
 
diff -Naur lammps-19May17/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp lammps-20Jun17/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
--- lammps-19May17/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,8 +44,11 @@
 #ifndef KOKKOS_THREADS_PARALLEL_HPP
 #define KOKKOS_THREADS_PARALLEL_HPP
 
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_THREADS )
+
 #include <vector>
-#include <iostream> 
+#include <iostream>
 
 #include <Kokkos_Parallel.hpp>
 
@@ -83,7 +86,7 @@
   exec_range( const FunctorType & functor
             , const Member ibeg , const Member iend )
     {
-      #if defined( KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION ) && \
+      #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
           defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
       #pragma ivdep
       #endif
@@ -99,7 +102,7 @@
             , const Member ibeg , const Member iend )
     {
       const TagType t{} ;
-      #if defined( KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION ) && \
+      #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
           defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
       #pragma ivdep
       #endif
@@ -308,7 +311,7 @@
             , const Member & ibeg , const Member & iend
             , reference_type update )
     {
-      #if defined( KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION ) && \
+      #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
           defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
       #pragma ivdep
       #endif
@@ -325,7 +328,7 @@
             , reference_type update )
     {
       const TagType t{} ;
-      #if defined( KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION ) && \
+      #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
           defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
       #pragma ivdep
       #endif
@@ -348,7 +351,7 @@
     const WorkRange range( self.m_policy, exec.pool_rank(), exec.pool_size() );
 
     ParallelReduce::template exec_range< WorkTag >
-      ( self.m_functor , range.begin() , range.end() 
+      ( self.m_functor , range.begin() , range.end()
       , ValueInit::init( ReducerConditional::select(self.m_functor , self.m_reducer) , exec.reduce_memory() ) );
 
     exec.template fan_in_reduce< ReducerTypeFwd , WorkTag >( ReducerConditional::select(self.m_functor , self.m_reducer) );
@@ -428,7 +431,7 @@
     : m_functor( arg_functor )
     , m_policy(  arg_policy )
     , m_reducer( reducer )
-    , m_result_ptr(  reducer.result_view().data() )
+    , m_result_ptr(  reducer.view().data() )
     {
       /*static_assert( std::is_same< typename ViewType::memory_space
                                       , Kokkos::HostSpace >::value
@@ -543,7 +546,7 @@
   : m_functor( arg_functor )
   , m_policy(  arg_policy )
   , m_reducer( reducer )
-  , m_result_ptr(  reducer.result_view().data() )
+  , m_result_ptr(  reducer.view().data() )
   , m_shared( arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , arg_policy.team_size() ) )
   {
   /*static_assert( std::is_same< typename ViewType::memory_space
@@ -584,7 +587,7 @@
             , const Member & ibeg , const Member & iend
             , reference_type update , const bool final )
     {
-      #if defined( KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION ) && \
+      #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
           defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
       #pragma ivdep
       #endif
@@ -601,7 +604,7 @@
             , reference_type update , const bool final )
     {
       const TagType t{} ;
-      #if defined( KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION ) && \
+      #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
           defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
       #pragma ivdep
       #endif
@@ -654,5 +657,6 @@
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
+#endif
 #endif /* #define KOKKOS_THREADS_PARALLEL_HPP */
 
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp lammps-20Jun17/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,24 +44,20 @@
 #ifndef KOKKOS_HOST_EXP_ITERATE_TILE_HPP
 #define KOKKOS_HOST_EXP_ITERATE_TILE_HPP
 
-#include <iostream>
-#include <algorithm>
-#include <stdio.h>
-
 #include <Kokkos_Macros.hpp>
-
-#if defined(KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION) && defined(KOKKOS_HAVE_PRAGMA_IVDEP) && !defined(__CUDA_ARCH__)
+#if defined(KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION) && defined(KOKKOS_HAVE_PRAGMA_IVDEP) && !defined(__CUDA_ARCH__)
 #define KOKKOS_MDRANGE_IVDEP
 #endif
 
-
 #ifdef KOKKOS_MDRANGE_IVDEP
  #define KOKKOS_ENABLE_IVDEP_MDRANGE _Pragma("ivdep")
 #else
  #define KOKKOS_ENABLE_IVDEP_MDRANGE
 #endif
 
-
+#include <iostream>
+#include <algorithm>
+#include <cstdio>
 
 namespace Kokkos { namespace Experimental { namespace Impl {
 
@@ -243,7 +239,7 @@
   KOKKOS_ENABLE_IVDEP_MDRANGE                            \
   for( type i0 = (type)0; i0 < static_cast<type>(extent[0]); ++i0) { \
     APPLY( func, i0 + m_offset[0] )              \
-  } 
+  }
 
 #define LOOP_LAYOUT_2( func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -255,7 +251,7 @@
     for( type i1 = (type)0; i1 < static_cast<type>(extent[0]); ++i1) { \
       LOOP_R_1( func, type, m_offset, extent, 1 , i1 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define LOOP_LAYOUT_3( func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -267,7 +263,7 @@
     for( type i2 = (type)0; i2 < static_cast<type>(extent[0]); ++i2) { \
       LOOP_R_2( func, type, m_offset, extent, 1 , i2 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define LOOP_LAYOUT_4( func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -279,7 +275,7 @@
     for( type i3 = (type)0; i3 < static_cast<type>(extent[0]); ++i3) { \
       LOOP_R_3( func, type, m_offset, extent, 1 , i3 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define LOOP_LAYOUT_5( func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -291,7 +287,7 @@
     for( type i4 = (type)0; i4 < static_cast<type>(extent[0]); ++i4) { \
       LOOP_R_4( func, type, m_offset, extent, 1 , i4 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define LOOP_LAYOUT_6( func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -303,7 +299,7 @@
     for( type i5 = (type)0; i5 < static_cast<type>(extent[0]); ++i5) { \
       LOOP_R_5( func, type, m_offset, extent, 1 , i5 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define LOOP_LAYOUT_7( func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -315,7 +311,7 @@
     for( type i6 = (type)0; i6 < static_cast<type>(extent[0]); ++i6) { \
       LOOP_R_6( func, type, m_offset, extent, 1 , i6 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define LOOP_LAYOUT_8( func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -327,7 +323,7 @@
     for( type i7 = (type)0; i7 < static_cast<type>(extent[0]); ++i7) { \
       LOOP_R_7( func, type, m_offset, extent, 1 , i7 + m_offset[0] )   \
     } \
-  } 
+  }
 
 // Partial vs Full Tile
 #define TILE_LOOP_1( func, type, is_left, cond, m_offset, extent_full, extent_partial, rank ) \
@@ -459,7 +455,7 @@
   KOKKOS_ENABLE_IVDEP_MDRANGE                            \
   for( type i0 = (type)0; i0 < static_cast<type>(extent[0]); ++i0) { \
     APPLY_REDUX( val, func, i0 + m_offset[0] )              \
-  } 
+  }
 
 #define LOOP_LAYOUT_2_REDUX( val, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -471,7 +467,7 @@
     for( type i1 = (type)0; i1 < static_cast<type>(extent[0]); ++i1) { \
       LOOP_R_1_REDUX( val, func, type, m_offset, extent, 1 , i1 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define LOOP_LAYOUT_3_REDUX( val, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -483,7 +479,7 @@
     for( type i2 = (type)0; i2 < static_cast<type>(extent[0]); ++i2) { \
       LOOP_R_2_REDUX( val, func, type, m_offset, extent, 1 , i2 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define LOOP_LAYOUT_4_REDUX( val, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -495,7 +491,7 @@
     for( type i3 = (type)0; i3 < static_cast<type>(extent[0]); ++i3) { \
       LOOP_R_3_REDUX( val, func, type, m_offset, extent, 1 , i3 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define LOOP_LAYOUT_5_REDUX( val, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -507,7 +503,7 @@
     for( type i4 = (type)0; i4 < static_cast<type>(extent[0]); ++i4) { \
       LOOP_R_4_REDUX( val, func, type, m_offset, extent, 1 , i4 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define LOOP_LAYOUT_6_REDUX( val, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -519,7 +515,7 @@
     for( type i5 = (type)0; i5 < static_cast<type>(extent[0]); ++i5) { \
       LOOP_R_5_REDUX( val, func, type, m_offset, extent, 1 , i5 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define LOOP_LAYOUT_7_REDUX( val, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -531,7 +527,7 @@
     for( type i6 = (type)0; i6 < static_cast<type>(extent[0]); ++i6) { \
       LOOP_R_6_REDUX( val, func, type, m_offset, extent, 1 , i6 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define LOOP_LAYOUT_8_REDUX( val, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -543,7 +539,7 @@
     for( type i7 = (type)0; i7 < static_cast<type>(extent[0]); ++i7) { \
       LOOP_R_7_REDUX( val, func, type, m_offset, extent, 1 , i7 + m_offset[0] )   \
     } \
-  } 
+  }
 
 // Partial vs Full Tile
 #define TILE_LOOP_1_REDUX( val, func, type, is_left, cond, m_offset, extent_full, extent_partial, rank ) \
@@ -676,7 +672,7 @@
   KOKKOS_ENABLE_IVDEP_MDRANGE                            \
   for( type i0 = (type)0; i0 < static_cast<type>(extent[0]); ++i0) { \
     TAGGED_APPLY( tag, func, i0 + m_offset[0] )              \
-  } 
+  }
 
 #define TAGGED_LOOP_LAYOUT_2( tag, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -688,7 +684,7 @@
     for( type i1 = (type)0; i1 < static_cast<type>(extent[0]); ++i1) { \
       TAGGED_LOOP_R_1( tag, func, type, m_offset, extent, 1 , i1 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define TAGGED_LOOP_LAYOUT_3( tag, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -700,7 +696,7 @@
     for( type i2 = (type)0; i2 < static_cast<type>(extent[0]); ++i2) { \
       TAGGED_LOOP_R_2( tag, func, type, m_offset, extent, 1 , i2 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define TAGGED_LOOP_LAYOUT_4( tag, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -712,7 +708,7 @@
     for( type i3 = (type)0; i3 < static_cast<type>(extent[0]); ++i3) { \
       TAGGED_LOOP_R_3( tag, func, type, m_offset, extent, 1 , i3 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define TAGGED_LOOP_LAYOUT_5( tag, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -724,7 +720,7 @@
     for( type i4 = (type)0; i4 < static_cast<type>(extent[0]); ++i4) { \
       TAGGED_LOOP_R_4( tag, func, type, m_offset, extent, 1 , i4 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define TAGGED_LOOP_LAYOUT_6( tag, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -736,7 +732,7 @@
     for( type i5 = (type)0; i5 < static_cast<type>(extent[0]); ++i5) { \
       TAGGED_LOOP_R_5( tag, func, type, m_offset, extent, 1 , i5 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define TAGGED_LOOP_LAYOUT_7( tag, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -748,7 +744,7 @@
     for( type i6 = (type)0; i6 < static_cast<type>(extent[0]); ++i6) { \
       TAGGED_LOOP_R_6( tag, func, type, m_offset, extent, 1 , i6 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define TAGGED_LOOP_LAYOUT_8( tag, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -760,7 +756,7 @@
     for( type i7 = (type)0; i7 < static_cast<type>(extent[0]); ++i7) { \
       TAGGED_LOOP_R_7( tag, func, type, m_offset, extent, 1 , i7 + m_offset[0] )   \
     } \
-  } 
+  }
 
 // Partial vs Full Tile
 #define TAGGED_TILE_LOOP_1( tag, func, type, is_left, cond, m_offset, extent_full, extent_partial, rank ) \
@@ -892,7 +888,7 @@
   KOKKOS_ENABLE_IVDEP_MDRANGE                            \
   for( type i0 = (type)0; i0 < static_cast<type>(extent[0]); ++i0) { \
     TAGGED_APPLY_REDUX( val, tag, func, i0 + m_offset[0] )              \
-  } 
+  }
 
 #define TAGGED_LOOP_LAYOUT_2_REDUX( val, tag, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -904,7 +900,7 @@
     for( type i1 = (type)0; i1 < static_cast<type>(extent[0]); ++i1) { \
       TAGGED_LOOP_R_1_REDUX( val, tag, func, type, m_offset, extent, 1 , i1 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define TAGGED_LOOP_LAYOUT_3_REDUX( val, tag, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -916,7 +912,7 @@
     for( type i2 = (type)0; i2 < static_cast<type>(extent[0]); ++i2) { \
       TAGGED_LOOP_R_2_REDUX( val, tag, func, type, m_offset, extent, 1 , i2 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define TAGGED_LOOP_LAYOUT_4_REDUX( val, tag, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -928,7 +924,7 @@
     for( type i3 = (type)0; i3 < static_cast<type>(extent[0]); ++i3) { \
       TAGGED_LOOP_R_3_REDUX( val, tag, func, type, m_offset, extent, 1 , i3 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define TAGGED_LOOP_LAYOUT_5_REDUX( val, tag, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -940,7 +936,7 @@
     for( type i4 = (type)0; i4 < static_cast<type>(extent[0]); ++i4) { \
       TAGGED_LOOP_R_4_REDUX( val, tag, func, type, m_offset, extent, 1 , i4 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define TAGGED_LOOP_LAYOUT_6_REDUX( val, tag, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -952,7 +948,7 @@
     for( type i5 = (type)0; i5 < static_cast<type>(extent[0]); ++i5) { \
       TAGGED_LOOP_R_5_REDUX( val, tag, func, type, m_offset, extent, 1 , i5 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define TAGGED_LOOP_LAYOUT_7_REDUX( val, tag, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -964,7 +960,7 @@
     for( type i6 = (type)0; i6 < static_cast<type>(extent[0]); ++i6) { \
       TAGGED_LOOP_R_6_REDUX( val, tag, func, type, m_offset, extent, 1 , i6 + m_offset[0] )   \
     } \
-  } 
+  }
 
 #define TAGGED_LOOP_LAYOUT_8_REDUX( val, tag, func, type, is_left, m_offset, extent, rank )  \
   if (is_left) { \
@@ -976,7 +972,7 @@
     for( type i7 = (type)0; i7 < static_cast<type>(extent[0]); ++i7) { \
       TAGGED_LOOP_R_7_REDUX( val, tag, func, type, m_offset, extent, 1 , i7 + m_offset[0] )   \
     } \
-  } 
+  }
 
 // Partial vs Full Tile
 #define TAGGED_TILE_LOOP_1_REDUX( val, tag, func, type, is_left, cond, m_offset, extent_full, extent_partial, rank ) \
@@ -1321,8 +1317,8 @@
         }
         else {
           is_full_tile = false ;
-            partial_tile[i] = (m_rp.m_upper[i] - 1 - offset[i]) == 0 ? 1 
-                            : (m_rp.m_upper[i] - m_rp.m_tile[i]) > 0 ? (m_rp.m_upper[i] - offset[i]) 
+            partial_tile[i] = (m_rp.m_upper[i] - 1 - offset[i]) == 0 ? 1
+                            : (m_rp.m_upper[i] - m_rp.m_tile[i]) > 0 ? (m_rp.m_upper[i] - offset[i])
                             : (m_rp.m_upper[i] - m_rp.m_lower[i]) ; // when single tile encloses range
         }
       }
@@ -1332,7 +1328,7 @@
 
 
   template <int Rank>
-  struct RankTag 
+  struct RankTag
   {
     typedef RankTag type;
     enum { value = (int)Rank };
@@ -1343,13 +1339,13 @@
   inline
   void
   operator()(IType tile_idx) const
-  { 
+  {
     point_type m_offset;
     point_type m_tiledims;
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -1361,13 +1357,13 @@
     }
 
     //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
-    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ; 
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
 
     Tile_Loop_Type< RP::rank, (RP::inner_direction == RP::Left), index_type, Tag >::apply( m_func, full_tile, m_offset, m_rp.m_tile, m_tiledims );
 
   }
 
-#else 
+#else
   template <typename IType>
   inline
   void
@@ -1384,7 +1380,7 @@
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -1396,7 +1392,7 @@
     }
 
     //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
-    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ; 
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
 
     if (RP::inner_direction == RP::Left) {
      if ( full_tile ) {
@@ -1437,7 +1433,7 @@
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -1490,7 +1486,7 @@
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -1543,7 +1539,7 @@
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -1596,7 +1592,7 @@
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -1649,7 +1645,7 @@
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -1702,7 +1698,7 @@
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -1804,8 +1800,8 @@
         }
         else {
           is_full_tile = false ;
-            partial_tile[i] = (m_rp.m_upper[i] - 1 - offset[i]) == 0 ? 1 
-                            : (m_rp.m_upper[i] - m_rp.m_tile[i]) > 0 ? (m_rp.m_upper[i] - offset[i]) 
+            partial_tile[i] = (m_rp.m_upper[i] - 1 - offset[i]) == 0 ? 1
+                            : (m_rp.m_upper[i] - m_rp.m_tile[i]) > 0 ? (m_rp.m_upper[i] - offset[i])
                             : (m_rp.m_upper[i] - m_rp.m_lower[i]) ; // when single tile encloses range
         }
       }
@@ -1815,7 +1811,7 @@
 
 
   template <int Rank>
-  struct RankTag 
+  struct RankTag
   {
     typedef RankTag type;
     enum { value = (int)Rank };
@@ -1827,13 +1823,13 @@
   inline
   void
   operator()(IType tile_idx) const
-  { 
+  {
     point_type m_offset;
     point_type m_tiledims;
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -1845,13 +1841,13 @@
     }
 
     //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
-    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ; 
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
 
     Tile_Loop_Type< RP::rank, (RP::inner_direction == RP::Left), index_type, Tag >::apply( m_v, m_func, full_tile, m_offset, m_rp.m_tile, m_tiledims );
 
   }
 
-#else 
+#else
   template <typename IType>
   inline
   void
@@ -1869,7 +1865,7 @@
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -1881,7 +1877,7 @@
     }
 
     //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
-    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ; 
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
 
     if (RP::inner_direction == RP::Left) {
      if ( full_tile ) {
@@ -1922,7 +1918,7 @@
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -1975,7 +1971,7 @@
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -2028,7 +2024,7 @@
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -2081,7 +2077,7 @@
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -2134,7 +2130,7 @@
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -2187,7 +2183,7 @@
 
     if (RP::outer_direction == RP::Left) {
       for (int i=0; i<RP::rank; ++i) {
-        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ; 
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
         tile_idx /= m_rp.m_tile_end[i];
       }
     }
@@ -2352,5 +2348,5 @@
 
 } } } //end namespace Kokkos::Experimental::Impl
 
-
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -195,3 +195,4 @@
 
 
 #endif //KOKKOS_IMPL_ANALYZE_POLICY_HPP
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,10 +36,12 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
+
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_ASSEMBLY_HPP )
 #define KOKKOS_ATOMIC_ASSEMBLY_HPP
 namespace Kokkos {
@@ -110,3 +112,4 @@
 }
 
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,6 +41,7 @@
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_COMPARE_EXCHANGE_STRONG_HPP )
 #define KOKKOS_ATOMIC_COMPARE_EXCHANGE_STRONG_HPP
 
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,6 +41,7 @@
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ATOMIC_HPP) && ! defined( KOKKOS_ATOMIC_DECREMENT_HPP )
 #define KOKKOS_ATOMIC_DECREMENT_HPP
 
@@ -117,3 +118,4 @@
 
 } // End of namespace Kokkos
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,6 +41,7 @@
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_EXCHANGE_HPP )
 #define KOKKOS_ATOMIC_EXCHANGE_HPP
 
@@ -356,5 +357,3 @@
 
 #endif
 
-//----------------------------------------------------------------------------
-
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,6 +41,7 @@
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_ADD_HPP )
 #define KOKKOS_ATOMIC_FETCH_ADD_HPP
 
@@ -279,6 +280,7 @@
 {
   while( !Impl::lock_address_host_space( (void*) dest ) );
   T return_val = *dest;
+
   // Don't use the following line of code here:
   //
   //const T tmp = *dest = return_val + val;
@@ -292,6 +294,7 @@
   const T tmp = *dest;
   (void) tmp;
   Impl::unlock_address_host_space( (void*) dest );
+
   return return_val;
 }
 //----------------------------------------------------------------------------
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,11 +36,12 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_AND_HPP )
 #define KOKKOS_ATOMIC_FETCH_AND_HPP
 
@@ -124,4 +125,3 @@
 
 #endif
 
-
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,11 +36,12 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_OR_HPP )
 #define KOKKOS_ATOMIC_FETCH_OR_HPP
 
@@ -124,4 +125,3 @@
 
 #endif
 
-
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,11 +36,12 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_SUB_HPP )
 #define KOKKOS_ATOMIC_FETCH_SUB_HPP
 
@@ -238,4 +239,3 @@
 #include<impl/Kokkos_Atomic_Assembly.hpp>
 #endif
 
-
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,10 +36,12 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
+
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_GENERIC_HPP )
 #define KOKKOS_ATOMIC_GENERIC_HPP
 #include <Kokkos_Macros.hpp>
@@ -424,6 +426,6 @@
   return Impl::atomic_oper_fetch(Impl::RShiftOper<T,const unsigned int>(),dest,val);
 }
 
-
-}
+} // namespace Kokkos
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,6 +41,7 @@
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ATOMIC_HPP) && ! defined( KOKKOS_ATOMIC_INCREMENT_HPP )
 #define KOKKOS_ATOMIC_INCREMENT_HPP
 
@@ -115,3 +116,4 @@
 
 } // End of namespace Kokkos
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -428,3 +428,4 @@
 }} // namespace Kokkos::Impl
 
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Windows.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Windows.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Atomic_Windows.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Atomic_Windows.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,12 +36,13 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 #ifndef KOKKOS_ATOMIC_WINDOWS_HPP
 #define KOKKOS_ATOMIC_WINDOWS_HPP
+
 #ifdef _WIN32
 
 #define NOMINMAX
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -45,12 +45,38 @@
 #define KOKKOS_BITOPS_HPP
 
 #include <Kokkos_Macros.hpp>
-#include <stdint.h>
+#include <cstdint>
 #include <climits>
 
 namespace Kokkos {
 namespace Impl {
 
+/**\brief  Find first zero bit.
+ *
+ *  If none then return -1 ;
+ */
+KOKKOS_FORCEINLINE_FUNCTION
+int bit_first_zero( unsigned i ) noexcept
+{
+  enum : unsigned { full = ~0u };
+
+#if defined( __CUDA_ARCH__ )
+  return full != i ? __ffs( ~i ) - 1 : -1 ;
+#elif defined( KOKKOS_COMPILER_INTEL )
+  return full != i ? _bit_scan_forward( ~i ) : -1 ;
+#elif defined( KOKKOS_COMPILER_IBM )
+  return full != i ? __cnttz4( ~i ) : -1 ;
+#elif defined( KOKKOS_COMPILER_GNU ) || defined( __GNUC__ ) || defined( __GNUG__ )
+  return full != i ? __builtin_ffs( ~i ) - 1 : -1 ;
+#else
+  int offset = -1 ;
+  if ( full != i ) {
+    for ( offset = 0 ; i & ( 1 << offset ) ; ++offset );
+  }
+  return offset ;
+#endif
+}
+
 KOKKOS_FORCEINLINE_FUNCTION
 int bit_scan_forward( unsigned i )
 {
@@ -121,7 +147,16 @@
 #endif
 }
 
+KOKKOS_INLINE_FUNCTION
+unsigned integral_power_of_two_that_contains( const unsigned N )
+{
+  const unsigned i = Kokkos::Impl::bit_scan_reverse( N );
+  return ( (1u << i) < N ) ? i + 1 : i ;
+}
+
+
 } // namespace Impl
 } // namespace Kokkos
 
 #endif // KOKKOS_BITOPS_HPP
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_CPUDiscovery.cpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_CPUDiscovery.cpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_CPUDiscovery.cpp	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_CPUDiscovery.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -122,3 +122,4 @@
 
 }
 }
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,106 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CLOCKTIC_HPP
+#define KOKKOS_CLOCKTIC_HPP
+
+#include <Kokkos_Macros.hpp>
+#include <stdint.h>
+#include <chrono>
+
+namespace Kokkos {
+namespace Impl {
+
+/**\brief  Quick query of clock register tics
+ *
+ *  Primary use case is to, with low overhead,
+ *  obtain a integral value that consistently varies
+ *  across concurrent threads of execution within
+ *  a parallel algorithm.
+ *  This value is often used to "randomly" seed an
+ *  attempt to acquire an indexed resource (e.g., bit)
+ *  from an array of resources (e.g., bitset) such that
+ *  concurrent threads will have high likelihood of
+ *  having different index-seed values.
+ */
+KOKKOS_FORCEINLINE_FUNCTION
+uint64_t clock_tic(void) noexcept
+{
+#if defined( __CUDA_ARCH__ )
+
+  // Return value of 64-bit hi-res clock register.
+
+  return clock64();
+
+#elif defined( __i386__ ) || defined( __x86_64 )
+
+  // Return value of 64-bit hi-res clock register.
+
+  unsigned a = 0, d = 0;
+
+  __asm__ volatile( "rdtsc" : "=a" (a), "=d" (d) );
+
+  return ( (uint64_t) a ) | ( ( (uint64_t) d ) << 32 );
+
+#elif defined( __powerpc )     || defined( __powerpc__ ) || \
+      defined( __powerpc64__ ) || defined( __POWERPC__ ) || \
+      defined( __ppc__ )       || defined( __ppc64__ )
+
+  unsigned int cycles = 0;
+
+  asm volatile( "mftb %0" : "=r" (cycles) );
+
+  return (uint64_t) cycles;
+
+#else
+
+  return (uint64_t)
+    std::chrono::high_resolution_clock::now().time_since_epoch().count();
+
+#endif
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif // KOKKOS_CLOCKTIC_HPP
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_ConcurrentBitset.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_ConcurrentBitset.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_ConcurrentBitset.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_ConcurrentBitset.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,357 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CONCURRENTBITSET_HPP
+#define KOKKOS_CONCURRENTBITSET_HPP
+
+#include <stdint.h>
+#include <Kokkos_Atomic.hpp>
+#include <impl/Kokkos_BitOps.hpp>
+#include <impl/Kokkos_ClockTic.hpp>
+
+namespace Kokkos {
+namespace Impl {
+
+struct concurrent_bitset {
+public:
+
+  // 32 bits per integer value
+
+  enum : uint32_t { bits_per_int_lg2  = 5 };
+  enum : uint32_t { bits_per_int_mask = ( 1 << bits_per_int_lg2 ) - 1 };
+
+  // Buffer is uint32_t[ buffer_bound ]
+  //   [ uint32_t { state_header | used_count } , uint32_t bits[*] ]
+  //
+  //  Maximum bit count is 33 million (1u<<25):
+  //
+  //  - Maximum bit set size occupies 1 Mbyte
+  //
+  //  - State header can occupy bits [30-26]
+  //    which can be the bit_count_lg2
+  //
+  //  - Accept at least 33 million concurrent calls to 'acquire'
+  //    before risking an overflow race condition on a full bitset.
+
+  enum : uint32_t { max_bit_count_lg2 = 25 };
+  enum : uint32_t { max_bit_count     = 1u << max_bit_count_lg2 };
+  enum : uint32_t { state_shift = 26 };
+  enum : uint32_t { state_used_mask   = ( 1 << state_shift ) - 1 };
+  enum : uint32_t { state_header_mask = uint32_t(0x001f) << state_shift };
+
+  KOKKOS_INLINE_FUNCTION static constexpr
+  uint32_t buffer_bound_lg2( uint32_t const bit_bound_lg2 ) noexcept
+    {
+      return bit_bound_lg2 <= max_bit_count_lg2
+           ? 1 + ( 1u << ( bit_bound_lg2 > bits_per_int_lg2
+                         ? bit_bound_lg2 - bits_per_int_lg2 : 0 ) )
+           : 0 ;
+    }
+
+  /**\brief  Initialize bitset buffer */
+  KOKKOS_INLINE_FUNCTION static constexpr
+  uint32_t buffer_bound( uint32_t const bit_bound ) noexcept
+    {
+      return bit_bound <= max_bit_count
+           ? 1 + ( bit_bound >> bits_per_int_lg2 ) +
+             ( bit_bound & bits_per_int_mask ? 1 : 0 )
+           : 0 ;
+    }
+
+  /**\brief  Claim any bit within the bitset bound.
+   *
+   *  Return : ( which_bit , bit_count )
+   *
+   *  if success then
+   *    bit_count is the atomic-count of claimed > 0
+   *    which_bit is the claimed bit >= 0
+   *  else if attempt failed due to filled buffer
+   *    bit_count == which_bit == -1
+   *  else if attempt failed due to non-matching state_header
+   *    bit_count == which_bit == -2
+   *  else if attempt failed due to max_bit_count_lg2 < bit_bound_lg2
+   *                             or invalid state_header
+   *                             or (1u << bit_bound_lg2) <= bit
+   *    bit_count == which_bit == -3
+   *  endif
+   *
+   *  Recommended to have hint
+   *    bit = Kokkos::Impl::clock_tic() & ((1u<<bit_bound_lg2) - 1)
+   */
+  KOKKOS_INLINE_FUNCTION static
+  Kokkos::pair<int,int>
+  acquire_bounded_lg2( uint32_t volatile * const buffer
+                     , uint32_t const bit_bound_lg2
+                     , uint32_t bit = 0                /* optional hint */
+                     , uint32_t const state_header = 0 /* optional header */
+                     ) noexcept
+    {
+      typedef Kokkos::pair<int,int> type ;
+
+      const uint32_t bit_bound  = 1 << bit_bound_lg2 ;
+      const uint32_t word_count = bit_bound >> bits_per_int_lg2 ;
+
+      if ( ( max_bit_count_lg2 < bit_bound_lg2 ) ||
+           ( state_header & ~state_header_mask ) ||
+           ( bit_bound < bit ) ) {
+        return type(-3,-3);
+      }
+
+      // Use potentially two fetch_add to avoid CAS loop.
+      // Could generate "racing" failure-to-acquire
+      // when is full at the atomic_fetch_add(+1)
+      // then a release occurs before the atomic_fetch_add(-1).
+
+      const uint32_t state = (uint32_t)
+        Kokkos::atomic_fetch_add( (volatile int *) buffer , 1 );
+
+      const uint32_t state_error =
+        state_header != ( state & state_header_mask );
+
+      const uint32_t state_bit_used = state & state_used_mask ;
+
+      if ( state_error || ( bit_bound <= state_bit_used ) ) {
+        Kokkos::atomic_fetch_add( (volatile int *) buffer , -1 );
+        return state_error ? type(-2,-2) : type(-1,-1);
+      }
+
+      // Do not update bit until count is visible:
+
+      Kokkos::memory_fence();
+
+      // There is a zero bit available somewhere,
+      // now find the (first) available bit and set it.
+
+      while(1) {
+
+        const uint32_t word = bit >> bits_per_int_lg2 ;
+        const uint32_t mask = 1u << ( bit & bits_per_int_mask );
+        const uint32_t prev = Kokkos::atomic_fetch_or(buffer + word + 1, mask);
+
+        if ( ! ( prev & mask ) ) {
+          // Successfully claimed 'result.first' by
+          // atomically setting that bit.
+          return type( bit , state_bit_used + 1 );
+        }
+
+        // Failed race to set the selected bit
+        // Find a new bit to try.
+
+        const int j = Kokkos::Impl::bit_first_zero( prev );
+
+        if ( 0 <= j ) {
+          bit = ( word << bits_per_int_lg2 ) | uint32_t(j);
+        }
+        else {
+          bit =
+            ( (word+1) < word_count ? ((word+1) << bits_per_int_lg2) : 0 )
+            | ( bit & bits_per_int_mask );
+        }
+      }
+    }
+
+  /**\brief  Claim any bit within the bitset bound.
+   *
+   *  Return : ( which_bit , bit_count )
+   *
+   *  if success then
+   *    bit_count is the atomic-count of claimed > 0
+   *    which_bit is the claimed bit >= 0
+   *  else if attempt failed due to filled buffer
+   *    bit_count == which_bit == -1
+   *  else if attempt failed due to non-matching state_header
+   *    bit_count == which_bit == -2
+   *  else if attempt failed due to max_bit_count_lg2 < bit_bound_lg2
+   *                             or invalid state_header
+   *                             or bit_bound <= bit
+   *    bit_count == which_bit == -3
+   *  endif
+   *
+   *  Recommended to have hint
+   *    bit = Kokkos::Impl::clock_tic() % bit_bound
+   */
+  KOKKOS_INLINE_FUNCTION static
+  Kokkos::pair<int,int>
+  acquire_bounded( uint32_t volatile * const buffer
+                 , uint32_t const bit_bound
+                 , uint32_t bit = 0                /* optional hint */
+                 , uint32_t const state_header = 0 /* optional header */
+                 ) noexcept
+    {
+      typedef Kokkos::pair<int,int> type ;
+
+      if ( ( max_bit_count < bit_bound ) ||
+           ( state_header & ~state_header_mask ) ||
+           ( bit_bound <= bit ) ) {
+        return type(-3,-3);
+      }
+
+      const uint32_t word_count = bit_bound >> bits_per_int_lg2 ;
+
+      // Use potentially two fetch_add to avoid CAS loop.
+      // Could generate "racing" failure-to-acquire
+      // when is full at the atomic_fetch_add(+1)
+      // then a release occurs before the atomic_fetch_add(-1).
+
+      const uint32_t state = (uint32_t)
+        Kokkos::atomic_fetch_add( (volatile int *) buffer , 1 );
+
+      const uint32_t state_error =
+        state_header != ( state & state_header_mask );
+
+      const uint32_t state_bit_used = state & state_used_mask ;
+
+      if ( state_error || ( bit_bound <= state_bit_used ) ) {
+        Kokkos::atomic_fetch_add( (volatile int *) buffer , -1 );
+        return state_error ? type(-2,-2) : type(-1,-1);
+      }
+
+      // Do not update bit until count is visible:
+
+      Kokkos::memory_fence();
+
+      // There is a zero bit available somewhere,
+      // now find the (first) available bit and set it.
+
+      while(1) {
+
+        const uint32_t word = bit >> bits_per_int_lg2 ;
+        const uint32_t mask = 1u << ( bit & bits_per_int_mask );
+        const uint32_t prev = Kokkos::atomic_fetch_or(buffer + word + 1, mask);
+
+        if ( ! ( prev & mask ) ) {
+          // Successfully claimed 'result.first' by
+          // atomically setting that bit.
+          return type( bit , state_bit_used + 1 );
+        }
+
+        // Failed race to set the selected bit
+        // Find a new bit to try.
+
+        const int j = Kokkos::Impl::bit_first_zero( prev );
+
+        if ( 0 <= j ) {
+          bit = (word << bits_per_int_lg2 ) | uint32_t(j);
+        }
+
+        if ( ( j < 0 ) || ( bit_bound <= bit ) ) {
+          bit =
+            ( (word+1) < word_count ? ((word+1) << bits_per_int_lg2) : 0 )
+            | ( bit & bits_per_int_mask );
+        }
+      }
+    }
+
+  /**\brief
+   *
+   *  Requires: 'bit' previously acquired and has not yet been released.
+   *
+   *  Returns:
+   *    0 <= used count after successful release
+   *    -1 bit was already released
+   *    -2 state_header error
+   */
+  KOKKOS_INLINE_FUNCTION static
+  int release( uint32_t volatile * const buffer
+             , uint32_t const bit
+             , uint32_t const state_header = 0 /* optional header */
+             ) noexcept
+    {
+      if ( state_header != ( state_header_mask & *buffer ) ) { return -2 ; }
+
+      const uint32_t mask = 1u << ( bit & bits_per_int_mask );
+      const uint32_t prev =
+        Kokkos::atomic_fetch_and( buffer + ( bit >> bits_per_int_lg2 ) + 1
+                                , ~mask
+                                );
+
+      if ( ! ( prev & mask ) ) { return -1 ; }
+
+      // Do not update count until bit clear is visible
+      Kokkos::memory_fence();
+
+      const int count =
+        Kokkos::atomic_fetch_add( (volatile int *) buffer , -1 );
+
+      return ( count & state_used_mask ) - 1 ;
+    }
+
+  /**\brief
+   *
+   *  Requires: Bit within bounds and not already set.
+   *
+   *  Returns:
+   *    0 <= used count after successful release
+   *    -1 bit was already released
+   *    -2 bit or state_header error
+   */
+  KOKKOS_INLINE_FUNCTION static
+  int set( uint32_t volatile * const buffer
+         , uint32_t const bit
+         , uint32_t const state_header = 0 /* optional header */
+         ) noexcept
+    {
+      if ( state_header != ( state_header_mask & *buffer ) ) { return -2 ; }
+
+      const uint32_t mask = 1u << ( bit & bits_per_int_mask );
+      const uint32_t prev =
+        Kokkos::atomic_fetch_or( buffer + ( bit >> bits_per_int_lg2 ) + 1
+                               , mask
+                               );
+
+      if ( ! ( prev & mask ) ) { return -1 ; }
+
+      // Do not update count until bit clear is visible
+      Kokkos::memory_fence();
+
+      const int count =
+        Kokkos::atomic_fetch_add( (volatile int *) buffer , -1 );
+
+      return ( count & state_used_mask ) - 1 ;
+    }
+};
+
+}} // namespace Kokkos::Impl
+
+#endif /* #ifndef KOKKOS_CONCURRENTBITSET_HPP */
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Core.cpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Core.cpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Core.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Core.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -46,6 +46,7 @@
 #include <cctype>
 #include <cstring>
 #include <iostream>
+#include <sstream>
 #include <cstdlib>
 
 //----------------------------------------------------------------------------
@@ -75,10 +76,10 @@
 #endif
 
   // Protect declarations, to prevent "unused variable" warnings.
-#if defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_THREADS ) || defined( KOKKOS_ENABLE_OPENMPTARGET )
   const int num_threads = args.num_threads;
   const int use_numa = args.num_numa;
-#endif // defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_PTHREAD )
+#endif // defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_THREADS )
 #if defined( KOKKOS_ENABLE_CUDA )
   const int use_gpu = args.device_id;
 #endif // defined( KOKKOS_ENABLE_CUDA )
@@ -103,7 +104,7 @@
   }
 #endif
 
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
   if( std::is_same< Kokkos::Threads , Kokkos::DefaultExecutionSpace >::value ||
       std::is_same< Kokkos::Threads , Kokkos::HostSpace::execution_space >::value ) {
     if(num_threads>0) {
@@ -135,6 +136,25 @@
   }
 #endif
 
+#if defined( KOKKOS_ENABLE_OPENMPTARGET )
+  if( Impl::is_same< Kokkos::Experimental::OpenMPTarget , Kokkos::DefaultExecutionSpace >::value ) {
+    if(num_threads>0) {
+      if(use_numa>0) {
+        Kokkos::Experimental::OpenMPTarget::initialize(num_threads,use_numa);
+      }
+      else {
+        Kokkos::Experimental::OpenMPTarget::initialize(num_threads);
+      }
+    } else {
+      Kokkos::Experimental::OpenMPTarget::initialize();
+    }
+    //std::cout << "Kokkos::initialize() fyi: OpenMP enabled and initialized" << std::endl ;
+  }
+  else {
+    //std::cout << "Kokkos::initialize() fyi: OpenMP enabled but not initialized" << std::endl ;
+  }
+#endif
+
 #if defined( KOKKOS_ENABLE_CUDA )
   if( std::is_same< Kokkos::Cuda , Kokkos::DefaultExecutionSpace >::value || 0 < use_gpu ) {
     if (use_gpu > -1) {
@@ -166,6 +186,13 @@
   }
 #endif
 
+#if defined( KOKKOS_ENABLE_OPENMPTARGET )
+  if( std::is_same< Kokkos::Experimental::OpenMPTarget , Kokkos::DefaultExecutionSpace >::value || all_spaces ) {
+    if(Kokkos::Experimental::OpenMPTarget::is_initialized())
+      Kokkos::Experimental::OpenMPTarget::finalize();
+  }
+#endif
+
 #if defined( KOKKOS_ENABLE_OPENMP )
   if( std::is_same< Kokkos::OpenMP , Kokkos::DefaultExecutionSpace >::value ||
       std::is_same< Kokkos::OpenMP , Kokkos::HostSpace::execution_space >::value ||
@@ -175,7 +202,7 @@
   }
 #endif
 
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
   if( std::is_same< Kokkos::Threads , Kokkos::DefaultExecutionSpace >::value ||
       std::is_same< Kokkos::Threads , Kokkos::HostSpace::execution_space >::value ||
       all_spaces ) {
@@ -210,7 +237,7 @@
   }
 #endif
 
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
   if( std::is_same< Kokkos::Threads , Kokkos::DefaultExecutionSpace >::value ||
       std::is_same< Kokkos::Threads , Kokkos::HostSpace::execution_space >::value ) {
     Kokkos::Threads::fence();
@@ -226,6 +253,39 @@
 
 }
 
+bool check_arg(char const* arg, char const* expected) {
+  std::size_t arg_len = std::strlen(arg);
+  std::size_t exp_len = std::strlen(expected);
+  if (arg_len < exp_len) return false;
+  if (std::strncmp(arg, expected, exp_len) != 0) return false;
+  if (arg_len == exp_len) return true;
+  /* if expected is "--threads", ignore "--threads-for-application"
+     by checking this character          ---------^
+     to see if it continues to make a longer name */
+  if (std::isalnum(arg[exp_len]) || arg[exp_len] == '-' || arg[exp_len] == '_') {
+    return false;
+  }
+  return true;
+}
+
+bool check_int_arg(char const* arg, char const* expected, int* value) {
+  if (!check_arg(arg, expected)) return false;
+  std::size_t arg_len = std::strlen(arg);
+  std::size_t exp_len = std::strlen(expected);
+  bool okay = true;
+  if (arg_len == exp_len || arg[exp_len] != '=') okay = false;
+  char const* number = arg + exp_len + 1;
+  if (!Impl::is_unsigned_int(number) || strlen(number) == 0) okay = false;
+  *value = std::atoi(number);
+  if (!okay) {
+    std::ostringstream ss;
+    ss << "Error: expecting an '=INT' after command line argument '" << expected << "'";
+    ss << ". Raised by Kokkos::initialize(int narg, char* argc[]).";
+    Impl::throw_runtime_exception( ss.str() );
+  }
+  return true;
+}
+
 } // namespace
 } // namespace Impl
 } // namespace Kokkos
@@ -248,76 +308,31 @@
     int iarg = 0;
 
     while (iarg < narg) {
-      if ((strncmp(arg[iarg],"--kokkos-threads",16) == 0) || (strncmp(arg[iarg],"--threads",9) == 0)) {
-        //Find the number of threads (expecting --threads=XX)
-        if (!((strncmp(arg[iarg],"--kokkos-threads=",17) == 0) || (strncmp(arg[iarg],"--threads=",10) == 0)))
-          Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--threads/--kokkos-threads'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-
-        char* number =  strchr(arg[iarg],'=')+1;
-
-        if(!Impl::is_unsigned_int(number) || (strlen(number)==0))
-          Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--threads/--kokkos-threads'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-
-        if((strncmp(arg[iarg],"--kokkos-threads",16) == 0) || !kokkos_threads_found)
-          num_threads = atoi(number);
-
-        //Remove the --kokkos-threads argument from the list but leave --threads
-        if(strncmp(arg[iarg],"--kokkos-threads",16) == 0) {
-          for(int k=iarg;k<narg-1;k++) {
-            arg[k] = arg[k+1];
-          }
-          kokkos_threads_found=1;
-          narg--;
-        } else {
-          iarg++;
+      if (Impl::check_int_arg(arg[iarg], "--kokkos-threads", &num_threads)) {
+        for(int k=iarg;k<narg-1;k++) {
+          arg[k] = arg[k+1];
         }
-      } else if ((strncmp(arg[iarg],"--kokkos-numa",13) == 0) || (strncmp(arg[iarg],"--numa",6) == 0)) {
-        //Find the number of numa (expecting --numa=XX)
-        if (!((strncmp(arg[iarg],"--kokkos-numa=",14) == 0) || (strncmp(arg[iarg],"--numa=",7) == 0)))
-          Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--numa/--kokkos-numa'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-
-        char* number =  strchr(arg[iarg],'=')+1;
-
-        if(!Impl::is_unsigned_int(number) || (strlen(number)==0))
-          Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--numa/--kokkos-numa'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-
-        if((strncmp(arg[iarg],"--kokkos-numa",13) == 0) || !kokkos_numa_found)
-          numa = atoi(number);
-
-        //Remove the --kokkos-numa argument from the list but leave --numa
-        if(strncmp(arg[iarg],"--kokkos-numa",13) == 0) {
-          for(int k=iarg;k<narg-1;k++) {
-            arg[k] = arg[k+1];
-          }
-          kokkos_numa_found=1;
-          narg--;
-        } else {
-          iarg++;
+        kokkos_threads_found=1;
+        narg--;
+      } else if (!kokkos_threads_found && Impl::check_int_arg(arg[iarg], "--threads", &num_threads)) {
+        iarg++;
+      } else if (Impl::check_int_arg(arg[iarg], "--kokkos-numa", &numa)) {
+        for(int k=iarg;k<narg-1;k++) {
+          arg[k] = arg[k+1];
         }
-      } else if ((strncmp(arg[iarg],"--kokkos-device",15) == 0) || (strncmp(arg[iarg],"--device",8) == 0)) {
-        //Find the number of device (expecting --device=XX)
-        if (!((strncmp(arg[iarg],"--kokkos-device=",16) == 0) || (strncmp(arg[iarg],"--device=",9) == 0)))
-          Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--device/--kokkos-device'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-
-        char* number =  strchr(arg[iarg],'=')+1;
-
-        if(!Impl::is_unsigned_int(number) || (strlen(number)==0))
-          Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--device/--kokkos-device'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-
-        if((strncmp(arg[iarg],"--kokkos-device",15) == 0) || !kokkos_device_found)
-          device = atoi(number);
-
-        //Remove the --kokkos-device argument from the list but leave --device
-        if(strncmp(arg[iarg],"--kokkos-device",15) == 0) {
-          for(int k=iarg;k<narg-1;k++) {
-            arg[k] = arg[k+1];
-          }
-          kokkos_device_found=1;
-          narg--;
-        } else {
-          iarg++;
+        kokkos_numa_found=1;
+        narg--;
+      } else if (!kokkos_numa_found && Impl::check_int_arg(arg[iarg], "--numa", &numa)) {
+        iarg++;
+      } else if (Impl::check_int_arg(arg[iarg], "--kokkos-device", &device)) {
+        for(int k=iarg;k<narg-1;k++) {
+          arg[k] = arg[k+1];
         }
-      } else if ((strncmp(arg[iarg],"--kokkos-ndevices",17) == 0) || (strncmp(arg[iarg],"--ndevices",10) == 0)) {
+        kokkos_device_found=1;
+        narg--;
+      } else if (!kokkos_device_found && Impl::check_int_arg(arg[iarg], "--device", &device)) {
+        iarg++;
+      } else if (Impl::check_arg(arg[iarg], "--kokkos-ndevices") || Impl::check_arg(arg[iarg], "--ndevices")) {
 
         //Find the number of device (expecting --device=XX)
         if (!((strncmp(arg[iarg],"--kokkos-ndevices=",18) == 0) || (strncmp(arg[iarg],"--ndevices=",11) == 0)))
@@ -511,20 +526,8 @@
 #else
   msg << "no" << std::endl;
 #endif
-  msg << "  KOKKOS_ENABLE_PTHREAD: ";
-#ifdef KOKKOS_ENABLE_PTHREAD
-  msg << "yes" << std::endl;
-#else
-  msg << "no" << std::endl;
-#endif
-  msg << "  KOKKOS_ENABLE_STDTHREAD: ";
-#ifdef KOKKOS_ENABLE_STDTHREAD
-  msg << "yes" << std::endl;
-#else
-  msg << "no" << std::endl;
-#endif
-  msg << "  KOKKOS_ENABLE_WINTHREAD: ";
-#ifdef KOKKOS_ENABLE_WINTHREAD
+  msg << "  KOKKOS_ENABLE_THREADS: ";
+#ifdef KOKKOS_ENABLE_THREADS
   msg << "yes" << std::endl;
 #else
   msg << "no" << std::endl;
@@ -754,7 +757,7 @@
 #ifdef KOKKOS_ENABLE_OPENMP
   OpenMP::print_configuration(msg, detail);
 #endif
-#if defined( KOKKOS_ENABLE_PTHREAD ) || defined( WINTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
   Threads::print_configuration(msg, detail);
 #endif
 #ifdef KOKKOS_ENABLE_QTHREADS
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Error.cpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Error.cpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Error.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Error.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,14 +36,14 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
-#include <stdio.h>
-#include <string.h>
-#include <stdlib.h>
+#include <cstdio>
+#include <cstring>
+#include <cstdlib>
 
 #include <ostream>
 #include <sstream>
@@ -127,7 +127,8 @@
 #include <execinfo.h>
 #include <cxxabi.h>
 #include <dlfcn.h>
-#include <stdlib.h>
+
+#include <cstdlib>
 
 namespace Kokkos {
 namespace Impl {
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Error.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Error.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Error.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Error.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -75,7 +75,9 @@
 #ifdef __CUDA_ARCH__
   Kokkos::Impl::cuda_abort(message);
 #else
-  Kokkos::Impl::host_abort(message);
+  #ifndef KOKKOS_ENABLE_OPENMPTARGET
+    Kokkos::Impl::host_abort(message);
+  #endif
 #endif
 }
 
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_ExecPolicy.cpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_ExecPolicy.cpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_ExecPolicy.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_ExecPolicy.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,3 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
 #include <Kokkos_Core.hpp>
 namespace Kokkos {
 namespace Impl {
@@ -17,3 +60,4 @@
 }
 
 }
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -55,6 +55,46 @@
 namespace Kokkos {
 namespace Impl {
 
+template< class FunctorType, class Enable = void>
+struct ReduceFunctorHasInit {
+  enum {value = false};
+};
+
+template< class FunctorType>
+struct ReduceFunctorHasInit<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::init ) >::type > {
+  enum {value = true};
+};
+
+template< class FunctorType, class Enable = void>
+struct ReduceFunctorHasJoin {
+  enum {value = false};
+};
+
+template< class FunctorType>
+struct ReduceFunctorHasJoin<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::join ) >::type > {
+  enum {value = true};
+};
+
+template< class FunctorType, class Enable = void>
+struct ReduceFunctorHasFinal {
+  enum {value = false};
+};
+
+template< class FunctorType>
+struct ReduceFunctorHasFinal<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::final ) >::type > {
+  enum {value = true};
+};
+
+template< class FunctorType, class Enable = void>
+  struct ReduceFunctorHasShmemSize {
+  enum {value = false};
+};
+
+template< class FunctorType>
+struct ReduceFunctorHasShmemSize<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::team_shmem_size ) >::type > {
+  enum {value = true};
+};
+
 template< class FunctorType , class ArgTag , class Enable = void >
 struct FunctorDeclaresValueType : public Impl::false_type {};
 
@@ -63,6 +103,21 @@
                                , typename Impl::enable_if_type< typename FunctorType::value_type >::type >
   : public Impl::true_type {};
 
+template< class FunctorType, bool Enable =
+      ( FunctorDeclaresValueType<FunctorType,void>::value) ||
+      ( ReduceFunctorHasInit<FunctorType>::value  ) ||
+      ( ReduceFunctorHasJoin<FunctorType>::value  ) ||
+      ( ReduceFunctorHasFinal<FunctorType>::value ) ||
+      ( ReduceFunctorHasShmemSize<FunctorType>::value )
+      >
+struct IsNonTrivialReduceFunctor {
+  enum {value = false};
+};
+
+template< class FunctorType>
+struct IsNonTrivialReduceFunctor<FunctorType, true> {
+  enum {value = true};
+};
 
 /** \brief  Query Functor and execution policy argument tag for value type.
  *
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -48,7 +48,6 @@
 #include <Kokkos_Core_fwd.hpp>
 #include <impl/Kokkos_Traits.hpp>
 #include <impl/Kokkos_Tags.hpp>
-#include <impl/Kokkos_Reducer.hpp>
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -102,6 +101,29 @@
   using WTag = typename has_work_tag<>::wtag ;
 
   //----------------------------------------
+  // Check for T::execution_space
+
+  template< typename T , typename = std::false_type >
+  struct has_execution_space { using type = void ; enum { value = false }; };
+
+  template< typename T >
+  struct has_execution_space
+    < T , typename std::is_same< typename T::execution_space , void >::type >
+  {
+    using type = typename T::execution_space ;
+    enum { value = true };
+  };
+
+  using policy_has_space  = has_execution_space< Policy > ;
+  using functor_has_space = has_execution_space< Functor > ;
+
+  static_assert( ! policy_has_space::value ||
+                 ! functor_has_space::value ||
+                 std::is_same< typename policy_has_space::type
+                             , typename functor_has_space::type >::value
+               , "Execution Policy and Functor execution space must match" );
+
+  //----------------------------------------
   // Check for Functor::value_type, which is either a simple type T or T[]
 
   template< typename F , typename = std::false_type >
@@ -190,6 +212,16 @@
 
 public:
 
+  using execution_space = typename std::conditional
+    < functor_has_space::value
+    , typename functor_has_space::type
+    , typename std::conditional
+      < policy_has_space::value
+      , typename policy_has_space::type
+      , Kokkos::DefaultExecutionSpace
+      >::type
+    >::type ;
+
   using value_type = typename std::remove_extent< candidate_type >::type ;
 
   static_assert( ! std::is_const< value_type >::value
@@ -214,14 +246,14 @@
 private:
 
   template< bool IsArray , class FF >
-  KOKKOS_INLINE_FUNCTION static
+  KOKKOS_INLINE_FUNCTION static constexpr
   typename std::enable_if< IsArray , unsigned >::type
   get_length( FF const & f ) { return f.value_count ; }
 
   template< bool IsArray , class FF >
-  KOKKOS_INLINE_FUNCTION static
+  KOKKOS_INLINE_FUNCTION static constexpr
   typename std::enable_if< ! IsArray , unsigned >::type
-  get_length( FF const & ) { return 1 ; }
+  get_length( FF const & ) { return candidate_is_void ? 0 : 1 ; }
 
 public:
 
@@ -229,25 +261,25 @@
                            ! candidate_is_array
                          ? sizeof(ValueType) : 0 };
 
-  KOKKOS_FORCEINLINE_FUNCTION static
+  KOKKOS_FORCEINLINE_FUNCTION static constexpr
   unsigned value_count( const Functor & f )
     { return FunctorAnalysis::template get_length< candidate_is_array >(f); }
 
-  KOKKOS_FORCEINLINE_FUNCTION static
+  KOKKOS_FORCEINLINE_FUNCTION static constexpr
   unsigned value_size( const Functor & f )
     { return FunctorAnalysis::template get_length< candidate_is_array >(f) * sizeof(ValueType); }
 
   //----------------------------------------
 
   template< class Unknown >
-  KOKKOS_FORCEINLINE_FUNCTION static
+  KOKKOS_FORCEINLINE_FUNCTION static constexpr
   unsigned value_count( const Unknown & )
-    { return 1 ; }
+    { return candidate_is_void ? 0 : 1  ; }
 
   template< class Unknown >
-  KOKKOS_FORCEINLINE_FUNCTION static
+  KOKKOS_FORCEINLINE_FUNCTION static constexpr
   unsigned value_size( const Unknown & )
-    { return sizeof(ValueType); }
+    { return candidate_is_void ? 0 : sizeof(ValueType); }
 
 private:
 
@@ -277,16 +309,16 @@
       typedef volatile const ValueType & cvref_type ;
 
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( vref_type , cvref_type ) );
+      void enable_if( void (F::*)( vref_type , cvref_type ) const );
 
       KOKKOS_INLINE_FUNCTION static
       void enable_if( void (*)( vref_type , cvref_type ) );
 
       KOKKOS_INLINE_FUNCTION static
-      void join( F const & f
+      void join( F const * const f
                , ValueType volatile * dst
                , ValueType volatile const * src )
-        { f.join( *dst , *src ); }
+        { f->join( *dst , *src ); }
     };
 
   template< class F >
@@ -296,16 +328,16 @@
       typedef volatile const ValueType * cvref_type ;
 
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( vref_type , cvref_type ) );
+      void enable_if( void (F::*)( vref_type , cvref_type ) const );
 
       KOKKOS_INLINE_FUNCTION static
       void enable_if( void (*)( vref_type , cvref_type ) );
 
       KOKKOS_INLINE_FUNCTION static
-      void join( F const & f
+      void join( F const * const f
                , ValueType volatile * dst
                , ValueType volatile const * src )
-        { f.join( dst , src ); }
+        { f->join( dst , src ); }
     };
 
   template< class F >
@@ -315,22 +347,22 @@
       typedef volatile const ValueType & cvref_type ;
 
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( WTag , vref_type , cvref_type ) );
+      void enable_if( void (F::*)( WTag , vref_type , cvref_type ) const );
 
       KOKKOS_INLINE_FUNCTION static
       void enable_if( void (*)( WTag , vref_type , cvref_type ) );
 
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( WTag const & , vref_type , cvref_type ) );
+      void enable_if( void (F::*)( WTag const & , vref_type , cvref_type ) const );
 
       KOKKOS_INLINE_FUNCTION static
       void enable_if( void (*)( WTag const & , vref_type , cvref_type ) );
 
       KOKKOS_INLINE_FUNCTION static
-      void join( F const & f
+      void join( F const * const f
                , ValueType volatile * dst
                , ValueType volatile const * src )
-        { f.join( WTag() , *dst , *src ); }
+        { f->join( WTag() , *dst , *src ); }
     };
 
   template< class F >
@@ -340,22 +372,22 @@
       typedef volatile const ValueType * cvref_type ;
 
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( WTag , vref_type , cvref_type ) );
+      void enable_if( void (F::*)( WTag , vref_type , cvref_type ) const );
 
       KOKKOS_INLINE_FUNCTION static
       void enable_if( void (*)( WTag , vref_type , cvref_type ) );
 
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( WTag const & , vref_type , cvref_type ) );
+      void enable_if( void (F::*)( WTag const & , vref_type , cvref_type ) const );
 
       KOKKOS_INLINE_FUNCTION static
       void enable_if( void (*)( WTag const & , vref_type , cvref_type ) );
 
       KOKKOS_INLINE_FUNCTION static
-      void join( F const & f
+      void join( F const * const f
                , ValueType volatile * dst
                , ValueType volatile const * src )
-        { f.join( WTag() , dst , src ); }
+        { f->join( WTag() , dst , src ); }
     };
 
 
@@ -364,12 +396,14 @@
           , typename  = void >
   struct DeduceJoin
     {
+      enum { value = false };
+
       KOKKOS_INLINE_FUNCTION static
-      void join( F const & f
+      void join( F const * const f
                , ValueType volatile * dst
                , ValueType volatile const * src )
        {
-         const int n = FunctorAnalysis::value_count( f );
+         const int n = FunctorAnalysis::value_count( *f );
          for ( int i = 0 ; i < n ; ++i ) dst[i] += src[i];
        }
     };
@@ -377,8 +411,10 @@
   template< class F >
   struct DeduceJoin< F , DISABLE , void >
     {
+      enum { value = false };
+
       KOKKOS_INLINE_FUNCTION static
-      void join( F const &
+      void join( F const * const
                , ValueType volatile *
                , ValueType volatile const * ) {}
     };
@@ -386,7 +422,8 @@
   template< class F , INTERFACE I >
   struct DeduceJoin< F , I ,
     decltype( has_join_function<F,I>::enable_if( & F::join ) ) >
-    : public has_join_function<F,I> {};
+    : public has_join_function<F,I>
+    { enum { value = true }; };
 
   //----------------------------------------
 
@@ -397,38 +434,38 @@
   struct has_init_function< F , NO_TAG_NOT_ARRAY >
     {
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( ValueType & ) );
+      void enable_if( void (F::*)( ValueType & ) const );
 
       KOKKOS_INLINE_FUNCTION static
       void enable_if( void (*)( ValueType & ) );
 
       KOKKOS_INLINE_FUNCTION static
-      void init( F const & f , ValueType * dst )
-        { f.init( *dst ); }
+      void init( F const * const f , ValueType * dst )
+        { f->init( *dst ); }
     };
 
   template< class F >
   struct has_init_function< F , NO_TAG_IS_ARRAY >
     {
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( ValueType * ) );
+      void enable_if( void (F::*)( ValueType * ) const );
 
       KOKKOS_INLINE_FUNCTION static
       void enable_if( void (*)( ValueType * ) );
 
       KOKKOS_INLINE_FUNCTION static
-      void init( F const & f , ValueType * dst )
-        { f.init( dst ); }
+      void init( F const * const f , ValueType * dst )
+        { f->init( dst ); }
     };
 
   template< class F >
   struct has_init_function< F , HAS_TAG_NOT_ARRAY >
     {
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( WTag , ValueType & ) );
+      void enable_if( void (F::*)( WTag , ValueType & ) const );
 
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( WTag const & , ValueType & ) );
+      void enable_if( void (F::*)( WTag const & , ValueType & ) const );
 
       KOKKOS_INLINE_FUNCTION static
       void enable_if( void (*)( WTag , ValueType & ) );
@@ -437,18 +474,18 @@
       void enable_if( void (*)( WTag const & , ValueType & ) );
 
       KOKKOS_INLINE_FUNCTION static
-      void init( F const & f , ValueType * dst )
-        { f.init( WTag(), *dst ); }
+      void init( F const * const f , ValueType * dst )
+        { f->init( WTag(), *dst ); }
     };
 
   template< class F >
   struct has_init_function< F , HAS_TAG_IS_ARRAY >
     {
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( WTag , ValueType * ) );
+      void enable_if( void (F::*)( WTag , ValueType * ) const );
 
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( WTag const & , ValueType * ) );
+      void enable_if( void (F::*)( WTag const & , ValueType * ) const );
 
       KOKKOS_INLINE_FUNCTION static
       void enable_if( void (*)( WTag , ValueType * ) );
@@ -457,8 +494,8 @@
       void enable_if( void (*)( WTag const & , ValueType * ) );
 
       KOKKOS_INLINE_FUNCTION static
-      void init( F const & f , ValueType * dst )
-        { f.init( WTag(), dst ); }
+      void init( F const * const f , ValueType * dst )
+        { f->init( WTag(), dst ); }
     };
 
   template< class F   = Functor
@@ -466,87 +503,29 @@
           , typename  = void >
   struct DeduceInit
     {
+      enum { value = false };
+
       KOKKOS_INLINE_FUNCTION static
-      void init( F const & , ValueType * dst ) { new(dst) ValueType(); }
+      void init( F const * const , ValueType * dst ) { new(dst) ValueType(); }
     };
 
   template< class F >
   struct DeduceInit< F , DISABLE , void >
     {
+      enum { value = false };
+
       KOKKOS_INLINE_FUNCTION static
-      void init( F const & , ValueType * ) {}
+      void init( F const * const , ValueType * ) {}
     };
 
   template< class F , INTERFACE I >
   struct DeduceInit< F , I ,
     decltype( has_init_function<F,I>::enable_if( & F::init ) ) >
-    : public has_init_function<F,I> {};
+    : public has_init_function<F,I>
+    { enum { value = true }; };
 
   //----------------------------------------
 
-public:
-
-  struct Reducer
-  {
-  private:
-
-    Functor     const & m_functor ;
-    ValueType * const   m_result ;
-    int         const   m_length ;
-
-  public:
-
-    using reducer        = Reducer ;
-    using value_type     = FunctorAnalysis::value_type ;
-    using memory_space   = void ;
-    using reference_type = FunctorAnalysis::reference_type ;
-
-    KOKKOS_INLINE_FUNCTION
-    void join( ValueType volatile * dst
-             , ValueType volatile const * src ) const noexcept
-      { DeduceJoin<>::join( m_functor , dst , src ); }
-
-    KOKKOS_INLINE_FUNCTION
-    void init( ValueType * dst ) const noexcept
-      { DeduceInit<>::init( m_functor , dst ); }
-
-    KOKKOS_INLINE_FUNCTION explicit
-    constexpr Reducer( Functor const & arg_functor
-                     , ValueType     * arg_value = 0
-                     , int             arg_length = 0 ) noexcept
-      : m_functor( arg_functor ), m_result(arg_value), m_length(arg_length) {}
-
-    KOKKOS_INLINE_FUNCTION
-    constexpr int length() const noexcept { return m_length ; }
-
-    KOKKOS_INLINE_FUNCTION
-    ValueType & operator[]( int i ) const noexcept
-      { return m_result[i]; }
-
-  private:
-
-    template< bool IsArray >
-    constexpr
-    typename std::enable_if< IsArray , ValueType * >::type
-    ref() const noexcept { return m_result ; }
-
-    template< bool IsArray >
-    constexpr
-    typename std::enable_if< ! IsArray , ValueType & >::type
-    ref() const noexcept { return *m_result ; }
-
-  public:
-
-    KOKKOS_INLINE_FUNCTION
-    auto result() const noexcept
-      -> decltype( Reducer::template ref< candidate_is_array >() )
-      { return Reducer::template ref< candidate_is_array >(); }
- };
-
-  //----------------------------------------
-
-private:
-
   template< class , INTERFACE >
   struct has_final_function ;
 
@@ -555,14 +534,14 @@
   struct has_final_function< F , NO_TAG_NOT_ARRAY >
     {
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( ValueType & ) );
+      void enable_if( void (F::*)( ValueType & ) const );
 
       KOKKOS_INLINE_FUNCTION static
       void enable_if( void (*)( ValueType & ) );
 
       KOKKOS_INLINE_FUNCTION static
-      void final( F const & f , ValueType * dst )
-        { f.final( *dst ); }
+      void final( F const * const f , ValueType * dst )
+        { f->final( *dst ); }
     };
 
   // No tag, is array
@@ -570,14 +549,14 @@
   struct has_final_function< F , NO_TAG_IS_ARRAY >
     {
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( ValueType * ) );
+      void enable_if( void (F::*)( ValueType * ) const );
 
       KOKKOS_INLINE_FUNCTION static
       void enable_if( void (*)( ValueType * ) );
 
       KOKKOS_INLINE_FUNCTION static
-      void final( F const & f , ValueType * dst )
-        { f.final( dst ); }
+      void final( F const * const f , ValueType * dst )
+        { f->final( dst ); }
     };
 
   // Has tag, not array
@@ -585,10 +564,10 @@
   struct has_final_function< F , HAS_TAG_NOT_ARRAY >
     {
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( WTag , ValueType & ) );
+      void enable_if( void (F::*)( WTag , ValueType & ) const );
 
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( WTag const & , ValueType & ) );
+      void enable_if( void (F::*)( WTag const & , ValueType & ) const );
 
       KOKKOS_INLINE_FUNCTION static
       void enable_if( void (*)( WTag , ValueType & ) );
@@ -597,8 +576,8 @@
       void enable_if( void (*)( WTag const & , ValueType & ) );
 
       KOKKOS_INLINE_FUNCTION static
-      void final( F const & f , ValueType * dst )
-        { f.final( WTag(), *dst ); }
+      void final( F const * const f , ValueType * dst )
+        { f->final( WTag(), *dst ); }
     };
 
   // Has tag, is array
@@ -606,10 +585,10 @@
   struct has_final_function< F , HAS_TAG_IS_ARRAY >
     {
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( WTag , ValueType * ) );
+      void enable_if( void (F::*)( WTag , ValueType * ) const );
 
       KOKKOS_INLINE_FUNCTION static
-      void enable_if( void (F::*)( WTag const & , ValueType * ) );
+      void enable_if( void (F::*)( WTag const & , ValueType * ) const );
 
       KOKKOS_INLINE_FUNCTION static
       void enable_if( void (*)( WTag , ValueType * ) );
@@ -618,8 +597,8 @@
       void enable_if( void (*)( WTag const & , ValueType * ) );
 
       KOKKOS_INLINE_FUNCTION static
-      void final( F const & f , ValueType * dst )
-        { f.final( WTag(), dst ); }
+      void final( F const * const f , ValueType * dst )
+        { f->final( WTag(), dst ); }
     };
 
   template< class F   = Functor
@@ -627,20 +606,139 @@
           , typename  = void >
   struct DeduceFinal
     {
+      enum { value = false };
+
       KOKKOS_INLINE_FUNCTION
-      static void final( F const & , ValueType * ) {}
+      static void final( F const * const , ValueType * ) {}
     };
 
   template< class F , INTERFACE I >
   struct DeduceFinal< F , I ,
     decltype( has_final_function<F,I>::enable_if( & F::final ) ) >
-    : public has_init_function<F,I> {};
+    : public has_final_function<F,I>
+    { enum { value = true }; };
+
+  //----------------------------------------
+
+  template< class F = Functor , typename = void >
+  struct DeduceTeamShmem
+    {
+      enum { value = false };
+
+      static size_t team_shmem_size( F const & , int ) { return 0 ; }
+    };
+
+  template< class F >
+  struct DeduceTeamShmem< F , typename std::enable_if< 0 < sizeof( & F::team_shmem_size ) >::type >
+    {
+      enum { value = true };
+
+      static size_t team_shmem_size( F const * const f , int team_size )
+        { return f->team_shmem_size( team_size ); }
+    };
+
+  template< class F >
+  struct DeduceTeamShmem< F , typename std::enable_if< 0 < sizeof( & F::shmem_size ) >::type >
+    {
+      enum { value = true };
+
+      static size_t team_shmem_size( F const * const f , int team_size )
+        { return f->shmem_size( team_size ); }
+    };
+
+  //----------------------------------------
 
 public:
 
-  static void final( Functor const & f , ValueType * result )
-    { DeduceFinal<>::final( f , result ); }
+  inline static
+  size_t team_shmem_size( Functor const & f )
+    { return DeduceTeamShmem<>::team_shmem_size( f ); }
+
+  //----------------------------------------
+
+  enum { has_join_member_function  = DeduceJoin<>::value };
+  enum { has_init_member_function  = DeduceInit<>::value };
+  enum { has_final_member_function = DeduceFinal<>::value };
+
 
+  template< class MemorySpace = typename execution_space::memory_space >
+  struct Reducer
+  {
+  private:
+
+    Functor const * const m_functor ;
+    ValueType     * const m_result ;
+
+    template< bool IsArray >
+    KOKKOS_INLINE_FUNCTION constexpr
+    typename std::enable_if< IsArray , FunctorAnalysis::ValueType * >::type
+    ref() const noexcept { return m_result ; }
+
+    template< bool IsArray >
+    KOKKOS_INLINE_FUNCTION constexpr
+    typename std::enable_if< ! IsArray , FunctorAnalysis::ValueType & >::type
+    ref() const noexcept { return *m_result ; }
+
+    template< bool IsArray >
+    KOKKOS_INLINE_FUNCTION constexpr
+    typename std::enable_if< IsArray , int >::type
+    len() const noexcept { return m_functor->value_count ; }
+
+    template< bool IsArray >
+    KOKKOS_INLINE_FUNCTION constexpr
+    typename std::enable_if< ! IsArray , int >::type
+    len() const noexcept { return candidate_is_void ? 0 : 1 ; }
+
+  public:
+
+    using reducer        = Reducer ;
+    using value_type     = FunctorAnalysis::value_type ;
+    using memory_space   = MemorySpace ;
+    using reference_type = FunctorAnalysis::reference_type ;
+    using functor_type   = Functor ; // Adapts a functor
+
+    KOKKOS_INLINE_FUNCTION constexpr
+    value_type * data() const noexcept { return m_result ; }
+
+    KOKKOS_INLINE_FUNCTION constexpr
+    reference_type reference() const noexcept
+      { return Reducer::template ref< candidate_is_array >(); }
+
+    KOKKOS_INLINE_FUNCTION constexpr
+    int length() const noexcept
+      { return Reducer::template len< candidate_is_array >(); }
+
+    KOKKOS_INLINE_FUNCTION
+    void copy( ValueType * const dst
+             , ValueType const * const src ) const noexcept
+      { for ( int i = 0 ; i < Reducer::template len< candidate_is_array >() ; ++i ) dst[i] = src[i] ; }
+
+    KOKKOS_INLINE_FUNCTION
+    void join( ValueType volatile * dst
+             , ValueType volatile const * src ) const noexcept
+      { DeduceJoin<>::join( m_functor , dst , src ); }
+
+    KOKKOS_INLINE_FUNCTION 
+    void init( ValueType * dst ) const noexcept
+      { DeduceInit<>::init( m_functor , dst ); }
+
+    KOKKOS_INLINE_FUNCTION
+    void final( ValueType * dst ) const noexcept
+      { DeduceFinal<>::final( m_functor , dst ); }
+
+    Reducer( Reducer const & ) = default ;
+    Reducer( Reducer && ) = default ;
+    Reducer & operator = ( Reducer const & ) = delete ;
+    Reducer & operator = ( Reducer && ) = delete ;
+
+    template< class S >
+    using rebind = Reducer< S > ;
+
+    KOKKOS_INLINE_FUNCTION explicit constexpr
+    Reducer( Functor const * arg_functor = 0
+           , ValueType * arg_value = 0 ) noexcept
+      : m_functor(arg_functor), m_result(arg_value) {}
+  };
 };
 
 } // namespace Impl
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,11 +44,10 @@
 
 #include <Kokkos_Macros.hpp>
 
-
-#include <stddef.h>
-#include <stdlib.h>
-#include <stdint.h>
-#include <memory.h>
+#include <cstddef>
+#include <cstdlib>
+#include <cstdint>
+#include <cstring>
 
 #include <iostream>
 #include <sstream>
@@ -397,3 +396,4 @@
 }
 }
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -46,6 +46,7 @@
 #if defined(KOKKOS_ENABLE_PROFILING)
 #include <impl/Kokkos_Profiling_Interface.hpp>
 #endif
+
 /*--------------------------------------------------------------------------*/
 
 #if defined( __INTEL_COMPILER ) && ! defined ( KOKKOS_ENABLE_CUDA )
@@ -85,10 +86,10 @@
 
 /*--------------------------------------------------------------------------*/
 
-#include <stddef.h>
-#include <stdlib.h>
-#include <stdint.h>
-#include <memory.h>
+#include <cstddef>
+#include <cstdlib>
+#include <cstdint>
+#include <cstring>
 
 #include <iostream>
 #include <sstream>
@@ -98,6 +99,10 @@
 #include <impl/Kokkos_Error.hpp>
 #include <Kokkos_Atomic.hpp>
 
+#if ( defined( KOKKOS_ENABLE_ASM ) || defined ( KOKKOS_ENABLE_TM ) ) && defined ( KOKKOS_ENABLE_ISA_X86_64 )
+#include <immintrin.h>
+#endif
+
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
@@ -490,16 +495,50 @@
 }
 
 bool lock_address_host_space(void* ptr) {
+#if defined( KOKKOS_ENABLE_ISA_X86_64 ) && defined ( KOKKOS_ENABLE_TM )
+  const unsigned status = _xbegin();
+
+  if( _XBEGIN_STARTED == status ) {
+	const int val = HOST_SPACE_ATOMIC_LOCKS[(( size_t(ptr) >> 2 ) &
+		HOST_SPACE_ATOMIC_MASK) ^ HOST_SPACE_ATOMIC_XOR_MASK];
+
+	if( 0 == val ) {
+		HOST_SPACE_ATOMIC_LOCKS[(( size_t(ptr) >> 2 ) &
+                   HOST_SPACE_ATOMIC_MASK) ^ HOST_SPACE_ATOMIC_XOR_MASK] = 1;
+	} else {
+		_xabort( 1 );
+	}
+
+	_xend();
+
+	return 1;
+  } else {
+#endif
   return 0 == atomic_compare_exchange( &HOST_SPACE_ATOMIC_LOCKS[
       (( size_t(ptr) >> 2 ) & HOST_SPACE_ATOMIC_MASK) ^ HOST_SPACE_ATOMIC_XOR_MASK] ,
                                   0 , 1);
+#if defined( KOKKOS_ENABLE_ISA_X86_64 ) && defined ( KOKKOS_ENABLE_TM )
+  }
+#endif
 }
 
 void unlock_address_host_space(void* ptr) {
+#if defined( KOKKOS_ENABLE_ISA_X86_64 ) && defined ( KOKKOS_ENABLE_TM )
+  const unsigned status = _xbegin();
+
+  if( _XBEGIN_STARTED == status ) {
+	HOST_SPACE_ATOMIC_LOCKS[(( size_t(ptr) >> 2 ) &
+        	HOST_SPACE_ATOMIC_MASK) ^ HOST_SPACE_ATOMIC_XOR_MASK] = 0;
+  } else {
+#endif
    atomic_exchange( &HOST_SPACE_ATOMIC_LOCKS[
       (( size_t(ptr) >> 2 ) & HOST_SPACE_ATOMIC_MASK) ^ HOST_SPACE_ATOMIC_XOR_MASK] ,
                     0);
+#if defined( KOKKOS_ENABLE_ISA_X86_64 ) && defined ( KOKKOS_ENABLE_TM )
+  }
+#endif
 }
 
 }
 }
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -49,7 +49,6 @@
 #include <Kokkos_Atomic.hpp>
 #include <Kokkos_ExecPolicy.hpp>
 #include <impl/Kokkos_FunctorAdapter.hpp>
-#include <impl/Kokkos_Reducer.hpp>
 #include <impl/Kokkos_FunctorAnalysis.hpp>
 
 //----------------------------------------------------------------------------
@@ -507,8 +506,9 @@
   const scratch_memory_space & thread_scratch(int) const
     { return m_scratch.set_team_thread_mode(0,m_data.m_team_size,m_data.m_team_rank); }
 
-  //----------------------------------------
+  //--------------------------------------------------------------------------
   // Team collectives
+  //--------------------------------------------------------------------------
 
   KOKKOS_INLINE_FUNCTION void team_barrier() const noexcept
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
@@ -519,22 +519,6 @@
     {}
 #endif
 
-  template< class Closure >
-  KOKKOS_INLINE_FUNCTION
-  void team_barrier( Closure const & f ) const noexcept
-    {
-      if ( m_data.team_rendezvous() ) {
-
-        // All threads have entered 'team_rendezvous'
-        // only this thread returned from 'team_rendezvous'
-        // with a return value of 'true'
-
-        f();
-
-        m_data.team_rendezvous_release();
-      }
-    }
-
   //--------------------------------------------------------------------------
 
   template< typename T >
@@ -613,8 +597,9 @@
 
         if ( 0 != m_data.m_team_rank ) {
           // Non-root copies to their local buffer:
-          reducer.copy( (value_type*) m_data.team_reduce_local()
-                      , reducer.data() );
+          /*reducer.copy( (value_type*) m_data.team_reduce_local()
+                      , reducer.data() );*/
+          *((value_type*) m_data.team_reduce_local()) = reducer.reference();
         }
 
         // Root does not overwrite shared memory until all threads arrive
@@ -630,19 +615,19 @@
             value_type * const src =
               (value_type*) m_data.team_member(i)->team_reduce_local();
 
-            reducer.join( reducer.data() , src );
+            reducer.join( reducer.reference(), *src);
           }
 
           // Copy result to root member's buffer:
-          reducer.copy( (value_type*) m_data.team_reduce() , reducer.data() );
-
+          // reducer.copy( (value_type*) m_data.team_reduce() , reducer.data() );
+          *((value_type*) m_data.team_reduce()) = reducer.reference();
           m_data.team_rendezvous_release();
           // This thread released all other threads from 'team_rendezvous'
           // with a return value of 'false'
         }
         else {
           // Copy from root member's buffer:
-          reducer.copy( reducer.data() , (value_type*) m_data.team_reduce() );
+          reducer.reference() = *((value_type*) m_data.team_reduce());
         }
       }
     }
@@ -652,7 +637,7 @@
 
   //--------------------------------------------------------------------------
 
-  template< typename ValueType , class JoinOp >
+  /*template< typename ValueType , class JoinOp >
   KOKKOS_INLINE_FUNCTION
   ValueType
   team_reduce( ValueType const & value
@@ -696,7 +681,7 @@
     }
 #else
     { Kokkos::abort("HostThreadTeamMember team_reduce\n"); return ValueType(); }
-#endif
+#endif*/
 
 
   template< typename T >
@@ -854,7 +839,7 @@
   , Reducer  const & reducer
   )
 {
-  reducer.init( reducer.data() );
+  reducer.init( reducer.reference() );
 
   for( iType i = loop_boundaries.start
      ; i <  loop_boundaries.end
@@ -875,9 +860,9 @@
   , ValueType      & result
   )
 {
-  Impl::Reducer< ValueType , Impl::ReduceSum< ValueType > > reducer( & result );
+  Kokkos::Experimental::Sum<ValueType> reducer( result );
 
-  reducer.init( reducer.data() );
+  reducer.init( result );
 
   for( iType i = loop_boundaries.start
      ; i <  loop_boundaries.end
@@ -888,7 +873,7 @@
   loop_boundaries.thread.team_reduce( reducer );
 }
 
-template< typename iType, class Space
+/*template< typename iType, class Space
          , class Closure, class Joiner , typename ValueType >
 KOKKOS_INLINE_FUNCTION
 void parallel_reduce
@@ -910,7 +895,7 @@
   }
 
   loop_boundaries.thread.team_reduce( reducer );
-}
+}*/
 
 //----------------------------------------------------------------------------
 /** \brief  Inter-thread vector parallel_reduce.
@@ -923,15 +908,13 @@
  */
 template< typename iType, class Space , class Lambda, typename ValueType >
 KOKKOS_INLINE_FUNCTION
-void parallel_reduce
+typename std::enable_if< ! Kokkos::is_reducer<ValueType>::value >::type
+parallel_reduce
   (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> >& loop_boundaries,
    const Lambda & lambda,
    ValueType& result)
 {
   result = ValueType();
-#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
-#pragma ivdep
-#endif
   for( iType i =  loop_boundaries.start ;
              i <  loop_boundaries.end ;
              i += loop_boundaries.increment) {
@@ -939,6 +922,22 @@
   }
 }
 
+template< typename iType, class Space , class Lambda, typename ReducerType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type
+parallel_reduce
+  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> >& loop_boundaries,
+   const Lambda & lambda,
+   const ReducerType& reducer)
+{
+  reducer.init(reducer.reference());
+  for( iType i =  loop_boundaries.start ;
+             i <  loop_boundaries.end ;
+             i += loop_boundaries.increment) {
+    lambda(i,reducer.reference());
+  }
+}
+
 /** \brief  Intra-thread vector parallel_reduce.
  *
  *  Executes lambda(iType i, ValueType & val) for each i=[0..N)
@@ -961,9 +960,6 @@
    const JoinType & join,
    ValueType& result)
 {
-#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
-#pragma ivdep
-#endif
   for( iType i =  loop_boundaries.start ;
              i <  loop_boundaries.end ;
              i += loop_boundaries.increment ) {
@@ -1055,9 +1051,8 @@
 KOKKOS_INLINE_FUNCTION
 void single( const Impl::ThreadSingleStruct< Impl::HostThreadTeamMember<Space> > & single , const FunctorType & functor )
 {
-  if ( single.team_member.team_rank() == 0 ) functor();
   // 'single' does not perform a barrier.
-  // single.team_member.team_barrier( functor );
+  if ( single.team_member.team_rank() == 0 ) functor();
 }
 
 template< class Space , class FunctorType , typename ValueType >
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,6 +41,7 @@
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_MEMORY_FENCE_HPP )
 #define KOKKOS_MEMORY_FENCE_HPP
 namespace Kokkos {
@@ -108,4 +109,3 @@
 
 #endif
 
-
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -212,6 +212,12 @@
 #endif
 #endif
 
+#ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
+#ifndef KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION
+#define KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
+#endif
+#endif
+
 #ifdef KOKKOS_HAVE_PRAGMA_LOOPCOUNT
 #ifndef KOKKOS_ENABLE_PRAGMA_LOOPCOUNT
 #define KOKKOS_ENABLE_PRAGMA_LOOPCOUNT KOKKOS_HAVE_PRAGMA_LOOPCOUNT
@@ -423,6 +429,12 @@
 #endif
 #endif
 
+#if defined( KOKKOS_ENABLE_PTHREAD ) || defined( KOKKOS_ENABLE_WINTHREAD )
+#ifndef KOKKOS_ENABLE_THREADS
+#define KOKKOS_ENABLE_THREADS
+#endif
+#endif
+
 //------------------------------------------------------------------------------
 // Deprecated macros
 //------------------------------------------------------------------------------
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,13 +44,11 @@
 #ifndef KOKKOS_PHYSICAL_LAYOUT_HPP
 #define KOKKOS_PHYSICAL_LAYOUT_HPP
 
-
 #include <Kokkos_View.hpp>
+
 namespace Kokkos {
 namespace Impl {
 
-
-
 struct PhysicalLayout {
   enum LayoutType {Left,Right,Scalar,Error};
   LayoutType layout_type;
@@ -71,3 +69,4 @@
 }
 }
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Profiling_DeviceInfo.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Profiling_DeviceInfo.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Profiling_DeviceInfo.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Profiling_DeviceInfo.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,12 +44,14 @@
 #ifndef KOKKOSP_DEVICE_INFO_HPP
 #define KOKKOSP_DEVICE_INFO_HPP
 
+#include <cstdint>
+
 namespace Kokkos {
 namespace Profiling {
 
-    struct KokkosPDeviceInfo {
-        uint32_t deviceID;
-    };
+struct KokkosPDeviceInfo {
+  uint32_t deviceID;
+};
 
 }
 }
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,197 +41,203 @@
  //@HEADER
  */
 
-#include <impl/Kokkos_Profiling_Interface.hpp>
-
+#include <Kokkos_Macros.hpp>
 #if defined(KOKKOS_ENABLE_PROFILING)
-#include <string.h>
+
+#include <impl/Kokkos_Profiling_Interface.hpp>
+#include <cstring>
 
 namespace Kokkos {
-  namespace Profiling {
+namespace Profiling {
 
-    SpaceHandle::SpaceHandle(const char* space_name) {
-      strncpy(name,space_name,64);
-    }
+SpaceHandle::SpaceHandle(const char* space_name) {
+  strncpy(name,space_name,64);
+}
 
-    bool profileLibraryLoaded() {
-       	return (NULL != initProfileLibrary);
-    }
+bool profileLibraryLoaded() {
+  return (NULL != initProfileLibrary);
+}
 
-    void beginParallelFor(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
-        if(NULL != beginForCallee) {
-            Kokkos::fence();
-            (*beginForCallee)(kernelPrefix.c_str(), devID, kernelID);
-        }
-    }
+void beginParallelFor(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
+  if(NULL != beginForCallee) {
+    Kokkos::fence();
+    (*beginForCallee)(kernelPrefix.c_str(), devID, kernelID);
+  }
+}
 
-    void endParallelFor(const uint64_t kernelID) {
-        if(NULL != endForCallee) {
-            Kokkos::fence();
-            (*endForCallee)(kernelID);
-        }
-    }
+void endParallelFor(const uint64_t kernelID) {
+  if(NULL != endForCallee) {
+    Kokkos::fence();
+    (*endForCallee)(kernelID);
+  }
+}
 
-    void beginParallelScan(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
-        if(NULL != beginScanCallee) {
-            Kokkos::fence();
-            (*beginScanCallee)(kernelPrefix.c_str(), devID, kernelID);
-        }
-    }
+void beginParallelScan(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
+  if(NULL != beginScanCallee) {
+    Kokkos::fence();
+    (*beginScanCallee)(kernelPrefix.c_str(), devID, kernelID);
+  }
+}
 
-    void endParallelScan(const uint64_t kernelID) {
-        if(NULL != endScanCallee) {
-            Kokkos::fence();
-            (*endScanCallee)(kernelID);
-        }
-    }
+void endParallelScan(const uint64_t kernelID) {
+  if(NULL != endScanCallee) {
+    Kokkos::fence();
+    (*endScanCallee)(kernelID);
+  }
+}
 
-    void beginParallelReduce(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
-        if(NULL != beginReduceCallee) {
-            Kokkos::fence();
-            (*beginReduceCallee)(kernelPrefix.c_str(), devID, kernelID);
-        }
-    }
+void beginParallelReduce(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
+  if(NULL != beginReduceCallee) {
+    Kokkos::fence();
+    (*beginReduceCallee)(kernelPrefix.c_str(), devID, kernelID);
+  }
+}
 
-    void endParallelReduce(const uint64_t kernelID) {
-        if(NULL != endReduceCallee) {
-            Kokkos::fence();
-            (*endReduceCallee)(kernelID);
-        }
-    }
+void endParallelReduce(const uint64_t kernelID) {
+  if(NULL != endReduceCallee) {
+    Kokkos::fence();
+    (*endReduceCallee)(kernelID);
+  }
+}
 
 
-    void pushRegion(const std::string& kName) {
-      if( NULL != pushRegionCallee ) {
-        Kokkos::fence();
-        (*pushRegionCallee)(kName.c_str());
-      }
-    }
+void pushRegion(const std::string& kName) {
+  if( NULL != pushRegionCallee ) {
+    Kokkos::fence();
+    (*pushRegionCallee)(kName.c_str());
+  }
+}
 
-    void popRegion() {
-      if( NULL != popRegionCallee ) {
-        Kokkos::fence();
-        (*popRegionCallee)();
-      }
-    }
+void popRegion() {
+  if( NULL != popRegionCallee ) {
+    Kokkos::fence();
+    (*popRegionCallee)();
+  }
+}
 
-    void allocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size) {
-        if(NULL != allocateDataCallee) {
-            (*allocateDataCallee)(space,label.c_str(),ptr,size);
-        }
-    }
+void allocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size) {
+  if(NULL != allocateDataCallee) {
+    (*allocateDataCallee)(space,label.c_str(),ptr,size);
+  }
+}
 
-    void deallocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size) {
-        if(NULL != allocateDataCallee) {
-            (*deallocateDataCallee)(space,label.c_str(),ptr,size);
-        }
-    }
+void deallocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size) {
+  if(NULL != allocateDataCallee) {
+    (*deallocateDataCallee)(space,label.c_str(),ptr,size);
+  }
+}
 
-    void initialize() {
+void initialize() {
 
-        // Make sure initialize calls happens only once
-        static int is_initialized = 0;
-        if(is_initialized) return;
-        is_initialized = 1;
-
-        void* firstProfileLibrary;
-
-        char* envProfileLibrary  = getenv("KOKKOS_PROFILE_LIBRARY");
-
-	// If we do not find a profiling library in the environment then exit
-	// early.
-	if( NULL == envProfileLibrary ) {
-		return ;
-	}
-
-		char* envProfileCopy = (char*) malloc(sizeof(char) * (strlen(envProfileLibrary) + 1));
-		sprintf(envProfileCopy, "%s", envProfileLibrary);
-
-		char* profileLibraryName = strtok(envProfileCopy, ";");
-
-        if( (NULL != profileLibraryName) && (strcmp(profileLibraryName, "") != 0) ) {
-            firstProfileLibrary = dlopen(profileLibraryName, RTLD_NOW | RTLD_GLOBAL);
-
-            if(NULL == firstProfileLibrary) {
-                std::cerr << "Error: Unable to load KokkosP library: " <<
-                profileLibraryName << std::endl;
-            } else {
-                std::cout << "KokkosP: Library Loaded: " << profileLibraryName << std::endl;
-
-                // dlsym returns a pointer to an object, while we want to assign to pointer to function
-                // A direct cast will give warnings hence, we have to workaround the issue by casting pointer to pointers.
-                auto p1 = dlsym(firstProfileLibrary, "kokkosp_begin_parallel_for");
-                beginForCallee = *((beginFunction*) &p1);
-                auto p2 = dlsym(firstProfileLibrary, "kokkosp_begin_parallel_scan");
-                beginScanCallee = *((beginFunction*) &p2);
-                auto p3 = dlsym(firstProfileLibrary, "kokkosp_begin_parallel_reduce");
-                beginReduceCallee = *((beginFunction*) &p3);
-
-                auto p4 = dlsym(firstProfileLibrary, "kokkosp_end_parallel_scan");
-                endScanCallee = *((endFunction*) &p4);
-                auto p5 = dlsym(firstProfileLibrary, "kokkosp_end_parallel_for");
-                endForCallee = *((endFunction*) &p5);
-                auto p6 = dlsym(firstProfileLibrary, "kokkosp_end_parallel_reduce");
-                endReduceCallee = *((endFunction*) &p6);
-
-                auto p7 = dlsym(firstProfileLibrary, "kokkosp_init_library");
-                initProfileLibrary = *((initFunction*) &p7);
-                auto p8 = dlsym(firstProfileLibrary, "kokkosp_finalize_library");
-                finalizeProfileLibrary = *((finalizeFunction*) &p8);
-
-                auto p9 = dlsym(firstProfileLibrary, "kokkosp_push_profile_region");
-                pushRegionCallee = *((pushFunction*) &p9);
-                auto p10 = dlsym(firstProfileLibrary, "kokkosp_pop_profile_region");
-                popRegionCallee = *((popFunction*) &p10);
-
-                auto p11 = dlsym(firstProfileLibrary, "kokkosp_allocate_data");
-                allocateDataCallee = *((allocateDataFunction*) &p11);
-                auto p12 = dlsym(firstProfileLibrary, "kokkosp_deallocate_data");
-                deallocateDataCallee = *((deallocateDataFunction*) &p12);
-
-            }
-        }
-
-        if(NULL != initProfileLibrary) {
-            (*initProfileLibrary)(0,
-			(uint64_t) KOKKOSP_INTERFACE_VERSION,
-			(uint32_t) 0,
-			NULL);
-        }
+  // Make sure initialize calls happens only once
+  static int is_initialized = 0;
+  if(is_initialized) return;
+  is_initialized = 1;
 
-		free(envProfileCopy);
-    }
+  void* firstProfileLibrary;
+
+  char* envProfileLibrary  = getenv("KOKKOS_PROFILE_LIBRARY");
+
+  // If we do not find a profiling library in the environment then exit
+  // early.
+  if( NULL == envProfileLibrary ) {
+    return ;
+  }
+
+  char* envProfileCopy = (char*) malloc(sizeof(char) * (strlen(envProfileLibrary) + 1));
+  sprintf(envProfileCopy, "%s", envProfileLibrary);
 
-    void finalize() {
-      // Make sure finalize calls happens only once
-      static int is_finalized = 0;
-      if(is_finalized) return;
-      is_finalized = 1;
-
-      if(NULL != finalizeProfileLibrary) {
-        (*finalizeProfileLibrary)();
-
-        // Set all profile hooks to NULL to prevent
-        // any additional calls. Once we are told to
-        // finalize, we mean it
-        initProfileLibrary = NULL;
-        finalizeProfileLibrary = NULL;
-
-        beginForCallee = NULL;
-        beginScanCallee = NULL;
-        beginReduceCallee = NULL;
-        endScanCallee = NULL;
-        endForCallee = NULL;
-        endReduceCallee = NULL;
+  char* profileLibraryName = strtok(envProfileCopy, ";");
 
-        pushRegionCallee = NULL;
-        popRegionCallee = NULL;
+  if( (NULL != profileLibraryName) && (strcmp(profileLibraryName, "") != 0) ) {
+    firstProfileLibrary = dlopen(profileLibraryName, RTLD_NOW | RTLD_GLOBAL);
 
-        allocateDataCallee = NULL;
-        deallocateDataCallee = NULL;
+    if(NULL == firstProfileLibrary) {
+      std::cerr << "Error: Unable to load KokkosP library: " <<
+        profileLibraryName << std::endl;
+    } else {
+#ifdef KOKKOS_ENABLE_PROFILING_LOAD_PRINT
+      std::cout << "KokkosP: Library Loaded: " << profileLibraryName << std::endl;
+#endif
+
+      // dlsym returns a pointer to an object, while we want to assign to pointer to function
+      // A direct cast will give warnings hence, we have to workaround the issue by casting pointer to pointers.
+      auto p1 = dlsym(firstProfileLibrary, "kokkosp_begin_parallel_for");
+      beginForCallee = *((beginFunction*) &p1);
+      auto p2 = dlsym(firstProfileLibrary, "kokkosp_begin_parallel_scan");
+      beginScanCallee = *((beginFunction*) &p2);
+      auto p3 = dlsym(firstProfileLibrary, "kokkosp_begin_parallel_reduce");
+      beginReduceCallee = *((beginFunction*) &p3);
+
+      auto p4 = dlsym(firstProfileLibrary, "kokkosp_end_parallel_scan");
+      endScanCallee = *((endFunction*) &p4);
+      auto p5 = dlsym(firstProfileLibrary, "kokkosp_end_parallel_for");
+      endForCallee = *((endFunction*) &p5);
+      auto p6 = dlsym(firstProfileLibrary, "kokkosp_end_parallel_reduce");
+      endReduceCallee = *((endFunction*) &p6);
+
+      auto p7 = dlsym(firstProfileLibrary, "kokkosp_init_library");
+      initProfileLibrary = *((initFunction*) &p7);
+      auto p8 = dlsym(firstProfileLibrary, "kokkosp_finalize_library");
+      finalizeProfileLibrary = *((finalizeFunction*) &p8);
+
+      auto p9 = dlsym(firstProfileLibrary, "kokkosp_push_profile_region");
+      pushRegionCallee = *((pushFunction*) &p9);
+      auto p10 = dlsym(firstProfileLibrary, "kokkosp_pop_profile_region");
+      popRegionCallee = *((popFunction*) &p10);
+
+      auto p11 = dlsym(firstProfileLibrary, "kokkosp_allocate_data");
+      allocateDataCallee = *((allocateDataFunction*) &p11);
+      auto p12 = dlsym(firstProfileLibrary, "kokkosp_deallocate_data");
+      deallocateDataCallee = *((deallocateDataFunction*) &p12);
 
-      }
     }
   }
+
+  if(NULL != initProfileLibrary) {
+    (*initProfileLibrary)(0,
+        (uint64_t) KOKKOSP_INTERFACE_VERSION,
+        (uint32_t) 0,
+        NULL);
+  }
+
+  free(envProfileCopy);
+}
+
+void finalize() {
+  // Make sure finalize calls happens only once
+  static int is_finalized = 0;
+  if(is_finalized) return;
+  is_finalized = 1;
+
+  if(NULL != finalizeProfileLibrary) {
+    (*finalizeProfileLibrary)();
+
+    // Set all profile hooks to NULL to prevent
+    // any additional calls. Once we are told to
+    // finalize, we mean it
+    initProfileLibrary = NULL;
+    finalizeProfileLibrary = NULL;
+
+    beginForCallee = NULL;
+    beginScanCallee = NULL;
+    beginReduceCallee = NULL;
+    endScanCallee = NULL;
+    endForCallee = NULL;
+    endReduceCallee = NULL;
+
+    pushRegionCallee = NULL;
+    popRegionCallee = NULL;
+
+    allocateDataCallee = NULL;
+    deallocateDataCallee = NULL;
+
+  }
+}
+}
 }
 
+#else
+void KOKKOS_CORE_SRC_IMPL_PROFILING_INTERFACE_PREVENT_LINK_ERROR() {}
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,108 +44,108 @@
 #ifndef KOKKOSP_INTERFACE_HPP
 #define KOKKOSP_INTERFACE_HPP
 
+#include <Kokkos_Macros.hpp>
+#if defined(KOKKOS_ENABLE_PROFILING)
+
 #include <cstddef>
 #include <Kokkos_Core_fwd.hpp>
-#include <Kokkos_Macros.hpp>
 #include <string>
 #include <cinttypes>
 
-#if defined(KOKKOS_ENABLE_PROFILING)
 #include <impl/Kokkos_Profiling_DeviceInfo.hpp>
 #include <dlfcn.h>
 #include <iostream>
-#include <stdlib.h>
-#endif
+#include <cstdlib>
 
 #define KOKKOSP_INTERFACE_VERSION 20150628
 
-#if defined(KOKKOS_ENABLE_PROFILING)
 namespace Kokkos {
-  namespace Profiling {
+namespace Profiling {
 
-    struct SpaceHandle {
-      SpaceHandle(const char* space_name);
-      char name[64];
-    };
-
-    typedef void (*initFunction)(const int,
-	const uint64_t,
-	const uint32_t,
-	KokkosPDeviceInfo*);
-    typedef void (*finalizeFunction)();
-    typedef void (*beginFunction)(const char*, const uint32_t, uint64_t*);
-    typedef void (*endFunction)(uint64_t);
-
-    typedef void (*pushFunction)(const char*);
-    typedef void (*popFunction)();
-
-    typedef void (*allocateDataFunction)(const SpaceHandle, const char*, const void*, const uint64_t);
-    typedef void (*deallocateDataFunction)(const SpaceHandle, const char*, const void*, const uint64_t);
-
-
-    static initFunction initProfileLibrary = NULL;
-    static finalizeFunction finalizeProfileLibrary = NULL;
-
-    static beginFunction beginForCallee = NULL;
-    static beginFunction beginScanCallee = NULL;
-    static beginFunction beginReduceCallee = NULL;
-    static endFunction endForCallee = NULL;
-    static endFunction endScanCallee = NULL;
-    static endFunction endReduceCallee = NULL;
-
-    static pushFunction pushRegionCallee = NULL;
-    static popFunction popRegionCallee = NULL;
-
-    static allocateDataFunction allocateDataCallee = NULL;
-    static deallocateDataFunction deallocateDataCallee = NULL;
-
-
-    bool profileLibraryLoaded();
-
-    void beginParallelFor(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID);
-    void endParallelFor(const uint64_t kernelID);
-    void beginParallelScan(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID);
-    void endParallelScan(const uint64_t kernelID);
-    void beginParallelReduce(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID);
-    void endParallelReduce(const uint64_t kernelID);
-
-    void pushRegion(const std::string& kName);
-    void popRegion();
-
-    void allocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size);
-    void deallocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size);
-
-    void initialize();
-    void finalize();
-
-    //Define finalize_fake inline to get rid of warnings for unused static variables
-    inline void finalize_fake() {
-      if(NULL != finalizeProfileLibrary) {
-        (*finalizeProfileLibrary)();
-
-        // Set all profile hooks to NULL to prevent
-        // any additional calls. Once we are told to
-        // finalize, we mean it
-        beginForCallee = NULL;
-        beginScanCallee = NULL;
-        beginReduceCallee = NULL;
-        endScanCallee = NULL;
-        endForCallee = NULL;
-        endReduceCallee = NULL;
-
-        allocateDataCallee = NULL;
-        deallocateDataCallee = NULL;
-
-        initProfileLibrary = NULL;
-        finalizeProfileLibrary = NULL;
-        pushRegionCallee = NULL;
-        popRegionCallee = NULL;
-      }
-    }
+struct SpaceHandle {
+  SpaceHandle(const char* space_name);
+  char name[64];
+};
+
+typedef void (*initFunction)(const int,
+                             const uint64_t,
+                             const uint32_t,
+                             KokkosPDeviceInfo*);
+typedef void (*finalizeFunction)();
+typedef void (*beginFunction)(const char*, const uint32_t, uint64_t*);
+typedef void (*endFunction)(uint64_t);
+
+typedef void (*pushFunction)(const char*);
+typedef void (*popFunction)();
+
+typedef void (*allocateDataFunction)(const SpaceHandle, const char*, const void*, const uint64_t);
+typedef void (*deallocateDataFunction)(const SpaceHandle, const char*, const void*, const uint64_t);
+
+
+static initFunction initProfileLibrary = NULL;
+static finalizeFunction finalizeProfileLibrary = NULL;
+
+static beginFunction beginForCallee = NULL;
+static beginFunction beginScanCallee = NULL;
+static beginFunction beginReduceCallee = NULL;
+static endFunction endForCallee = NULL;
+static endFunction endScanCallee = NULL;
+static endFunction endReduceCallee = NULL;
+
+static pushFunction pushRegionCallee = NULL;
+static popFunction popRegionCallee = NULL;
+
+static allocateDataFunction allocateDataCallee = NULL;
+static deallocateDataFunction deallocateDataCallee = NULL;
+
+
+bool profileLibraryLoaded();
+
+void beginParallelFor(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID);
+void endParallelFor(const uint64_t kernelID);
+void beginParallelScan(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID);
+void endParallelScan(const uint64_t kernelID);
+void beginParallelReduce(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID);
+void endParallelReduce(const uint64_t kernelID);
+
+void pushRegion(const std::string& kName);
+void popRegion();
+
+void allocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size);
+void deallocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size);
+
+void initialize();
+void finalize();
+
+//Define finalize_fake inline to get rid of warnings for unused static variables
+inline void finalize_fake() {
+  if(NULL != finalizeProfileLibrary) {
+    (*finalizeProfileLibrary)();
+
+    // Set all profile hooks to NULL to prevent
+    // any additional calls. Once we are told to
+    // finalize, we mean it
+    beginForCallee = NULL;
+    beginScanCallee = NULL;
+    beginReduceCallee = NULL;
+    endScanCallee = NULL;
+    endForCallee = NULL;
+    endReduceCallee = NULL;
+
+    allocateDataCallee = NULL;
+    deallocateDataCallee = NULL;
+
+    initProfileLibrary = NULL;
+    finalizeProfileLibrary = NULL;
+    pushRegionCallee = NULL;
+    popRegionCallee = NULL;
+  }
+}
 
 
-  }
+}
 }
 
 #endif
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Reducer.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Reducer.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Reducer.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Reducer.hpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,317 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_IMPL_REDUCER_HPP
-#define KOKKOS_IMPL_REDUCER_HPP
-
-#include <impl/Kokkos_Traits.hpp>
-
-//----------------------------------------------------------------------------
-/*  Reducer abstraction:
- *  1) Provides 'join' operation
- *  2) Provides 'init' operation
- *  3) Provides 'copy' operation
- *  4) Optionally provides result value in a memory space
- *
- *  Created from:
- *  1) Functor::operator()( destination , source )
- *  2) Functor::{ join , init )
- */
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< typename value_type >
-struct ReduceSum
-{
-  KOKKOS_INLINE_FUNCTION static
-  void copy( value_type & dest
-           , value_type const & src ) noexcept
-    { dest = src ; }
-
-  KOKKOS_INLINE_FUNCTION static
-  void init( value_type & dest ) noexcept
-    { new( &dest ) value_type(); }
-
-  KOKKOS_INLINE_FUNCTION static
-  void join( value_type volatile & dest
-           , value_type const volatile & src ) noexcept
-    { dest += src ; }
-
-  KOKKOS_INLINE_FUNCTION static
-  void join( value_type & dest
-           , value_type const & src ) noexcept
-    { dest += src ; }
-};
-
-template< typename T
-        , class ReduceOp = ReduceSum< T >
-        , typename MemorySpace = void >
-struct Reducer
-  : private ReduceOp
-  , private integral_nonzero_constant
-    < int , ( std::rank<T>::value == 1 ? std::extent<T>::value : 1 )>
-{
-private:
-
-  // Determine if T is simple array
-
-  enum : int { rank = std::rank<T>::value };
-
-  static_assert( rank <= 1 , "Kokkos::Impl::Reducer type is at most rank-one" );
-
-  using length_t =
-    integral_nonzero_constant<int,( rank == 1 ? std::extent<T>::value : 1 )> ;
-
-public:
-
-  using reducer        = Reducer ;
-  using memory_space   = MemorySpace ;
-  using value_type     = typename std::remove_extent<T>::type ;
-  using reference_type =
-    typename std::conditional< ( rank != 0 )
-                             , value_type *
-                             , value_type &
-                             >::type ;
-private:
-
-  //--------------------------------------------------------------------------
-  // Determine what functions 'ReduceOp' provides:
-  //   copy( destination , source )
-  //   init( destination )
-  //
-  //   operator()( destination , source )
-  //   join( destination , source )
-  //
-  // Provide defaults for missing optional operations
-
-  template< class R , typename = void>
-  struct COPY {
-    KOKKOS_INLINE_FUNCTION static
-    void copy( R const &
-             , value_type * dst
-             , value_type const * src ) { *dst = *src ; }
-  };
-
-  template< class R >
-  struct COPY< R , decltype( ((R*)0)->copy( *((value_type*)0)
-                                          , *((value_type const *)0) ) ) >
-  {
-    KOKKOS_INLINE_FUNCTION static
-    void copy( R const & r
-             , value_type * dst
-             , value_type const * src ) { r.copy( *dst , *src ); }
-  };
-
-  template< class R , typename = void >
-  struct INIT {
-    KOKKOS_INLINE_FUNCTION static
-    void init( R const & , value_type * dst ) { new(dst) value_type(); }
-  };
-
-  template< class R >
-  struct INIT< R , decltype( ((R*)0)->init( *((value_type*)0 ) ) ) >
-  {
-    KOKKOS_INLINE_FUNCTION static
-    void init( R const & r , value_type * dst ) { r.init( *dst ); }
-  };
-
-  template< class R , typename V , typename = void > struct JOIN
-    {
-      // If no join function then try operator()
-      KOKKOS_INLINE_FUNCTION static
-      void join( R const & r , V * dst , V const * src )
-        { r.operator()(*dst,*src); }
-    };
-
-  template< class R , typename V >
-  struct JOIN< R , V , decltype( ((R*)0)->join ( *((V *)0) , *((V const *)0) ) ) >
-    {
-      // If has join function use it
-      KOKKOS_INLINE_FUNCTION static
-      void join( R const & r , V * dst , V const * src )
-        { r.join(*dst,*src); }
-    };
-
-  //--------------------------------------------------------------------------
-
-  value_type * const m_result ;
-
-  template< int Rank >
-  KOKKOS_INLINE_FUNCTION
-  static constexpr
-  typename std::enable_if< ( 0 != Rank ) , reference_type >::type
-  ref( value_type * p ) noexcept { return p ; }
-
-  template< int Rank >
-  KOKKOS_INLINE_FUNCTION
-  static constexpr
-  typename std::enable_if< ( 0 == Rank ) , reference_type >::type
-  ref( value_type * p ) noexcept { return *p ; }
-
-public:
-
-  //--------------------------------------------------------------------------
-
-  KOKKOS_INLINE_FUNCTION
-  constexpr int length() const noexcept
-     { return length_t::value ; }
-
-  KOKKOS_INLINE_FUNCTION
-  value_type * data() const noexcept
-    { return m_result ; }
-
-  KOKKOS_INLINE_FUNCTION
-  reference_type reference() const noexcept
-    { return Reducer::template ref< rank >( m_result ); }
-
-  //--------------------------------------------------------------------------
-
-  KOKKOS_INLINE_FUNCTION
-  void copy( value_type * const dest
-           , value_type const * const src ) const noexcept
-    {
-      for ( int i = 0 ; i < length() ; ++i ) {
-        Reducer::template COPY<ReduceOp>::copy( (ReduceOp &) *this , dest + i , src + i );
-      }
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  void init( value_type * dest ) const noexcept
-    {
-      for ( int i = 0 ; i < length() ; ++i ) {
-        Reducer::template INIT<ReduceOp>::init( (ReduceOp &) *this , dest + i );
-      }
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  void join( value_type * const dest
-           , value_type const * const src ) const noexcept
-    {
-      for ( int i = 0 ; i < length() ; ++i ) {
-        Reducer::template JOIN<ReduceOp,value_type>::join( (ReduceOp &) *this , dest + i , src + i );
-      }
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  void join( value_type volatile * const dest
-           , value_type volatile const * const src ) const noexcept
-    {
-      for ( int i = 0 ; i < length() ; ++i ) {
-        Reducer::template JOIN<ReduceOp,value_type volatile>::join( (ReduceOp &) *this , dest + i , src + i );
-      }
-    }
-
-  //--------------------------------------------------------------------------
-
-  template< typename ArgT >
-  KOKKOS_INLINE_FUNCTION explicit
-  constexpr Reducer
-    ( ArgT * arg_value
-    , typename std::enable_if
-        < std::is_same<ArgT,value_type>::value &&
-          std::is_default_constructible< ReduceOp >::value
-        , int >::type arg_length = 1
-    ) noexcept
-    : ReduceOp(), length_t( arg_length ), m_result( arg_value ) {}
-
-  KOKKOS_INLINE_FUNCTION explicit
-  constexpr Reducer( ReduceOp const & arg_op
-                   , value_type     * arg_value = 0
-                   , int arg_length = 1 ) noexcept
-    : ReduceOp( arg_op ), length_t( arg_length ), m_result( arg_value ) {}
-
-  KOKKOS_INLINE_FUNCTION explicit
-  constexpr Reducer( ReduceOp      && arg_op
-                   , value_type     * arg_value = 0
-                   , int arg_length = 1 ) noexcept
-    : ReduceOp( arg_op ), length_t( arg_length ), m_result( arg_value ) {}
-
-  Reducer( Reducer const & ) = default ;
-  Reducer( Reducer && ) = default ;
-  Reducer & operator = ( Reducer const & ) = default ;
-  Reducer & operator = ( Reducer && ) = default ;
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-template< typename ValueType >
-constexpr
-Impl::Reducer< ValueType , Impl::ReduceSum< ValueType > >
-Sum( ValueType & arg_value )
-{
-  static_assert( std::is_trivial<ValueType>::value
-               , "Kokkos reducer requires trivial value type" );
-  return Impl::Reducer< ValueType , Impl::ReduceSum< ValueType > >( & arg_value );
-}
-
-template< typename ValueType >
-constexpr
-Impl::Reducer< ValueType[] , Impl::ReduceSum< ValueType > >
-Sum( ValueType * arg_value , int arg_length )
-{
-  static_assert( std::is_trivial<ValueType>::value
-               , "Kokkos reducer requires trivial value type" );
-  return Impl::Reducer< ValueType[] , Impl::ReduceSum< ValueType > >( arg_value , arg_length );
-}
-
-//----------------------------------------------------------------------------
-
-template< typename ValueType , class JoinType >
-Impl::Reducer< ValueType , JoinType >
-reducer( ValueType & value , JoinType const & lambda )
-{
-  return Impl::Reducer< ValueType , JoinType >( lambda , & value );
-}
-
-} // namespace Kokkos
-
-#endif /* #ifndef KOKKOS_IMPL_REDUCER_HPP */
-
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Serial.cpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Serial.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Serial.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,15 @@
 //@HEADER
 */
 
-#include <stdlib.h>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_SERIAL )
+
+#include <cstdlib>
 #include <sstream>
 #include <Kokkos_Serial.hpp>
 #include <impl/Kokkos_Traits.hpp>
 #include <impl/Kokkos_Error.hpp>
 
-#if defined( KOKKOS_ENABLE_SERIAL )
 
 /*--------------------------------------------------------------------------*/
 
@@ -175,8 +177,11 @@
   #endif
 }
 
+const char* Serial::name() { return "Serial"; }
+
 } // namespace Kokkos
 
+#else
+void KOKKOS_CORE_SRC_IMPL_SERIAL_PREVENT_LINK_ERROR() {}
 #endif // defined( KOKKOS_ENABLE_SERIAL )
 
-
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,15 +36,16 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
-#include <Kokkos_Core.hpp>
-
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_SERIAL ) && defined( KOKKOS_ENABLE_TASKDAG )
 
+#include <Kokkos_Core.hpp>
+
 #include <impl/Kokkos_Serial_Task.hpp>
 #include <impl/Kokkos_TaskQueue_impl.hpp>
 
@@ -66,6 +67,13 @@
 
   task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
 
+  // Set default buffers
+  serial_resize_thread_team_data( 0   /* global reduce buffer */
+                                , 512 /* team reduce buffer */
+                                , 0   /* team shared buffer */
+                                , 0   /* thread local buffer */
+                                );
+
   Impl::HostThreadTeamData * const data = Impl::serial_get_thread_team_data();
 
   Member exec( *data );
@@ -126,7 +134,7 @@
   // Loop until no runnable task
 
   task_root_type * task = end ;
-  
+
   do {
 
     task = end ;
@@ -148,5 +156,7 @@
 
 }} /* namespace Kokkos::Impl */
 
+#else
+void KOKKOS_CORE_SRC_IMPL_SERIAL_TASK_PREVENT_LINK_ERROR() {}
 #endif /* #if defined( KOKKOS_ENABLE_SERIAL ) && defined( KOKKOS_ENABLE_TASKDAG ) */
 
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,6 +44,7 @@
 #ifndef KOKKOS_IMPL_SERIAL_TASK_HPP
 #define KOKKOS_IMPL_SERIAL_TASK_HPP
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_TASKDAG )
 
 #include <impl/Kokkos_TaskQueue.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -93,9 +93,9 @@
       ok = ok_root && ok_prev_next && ok_next_prev && ok_count ;
 
 if ( ! ok ) {
-  //Formatting dependent on sizeof(uintptr_t) 
+  //Formatting dependent on sizeof(uintptr_t)
   const char * format_string;
-  
+
   if (sizeof(uintptr_t) == sizeof(unsigned long)) {
      format_string = "Kokkos::Impl::SharedAllocationRecord failed is_sane: rec(0x%.12lx){ m_count(%d) m_root(0x%.12lx) m_next(0x%.12lx) m_prev(0x%.12lx) m_next->m_prev(0x%.12lx) m_prev->m_next(0x%.12lx) }\n";
   }
@@ -104,7 +104,7 @@
   }
 
   fprintf(stderr
-        , format_string 
+        , format_string
         , reinterpret_cast< uintptr_t >( rec )
         , rec->use_count()
         , reinterpret_cast< uintptr_t >( rec->m_root )
@@ -122,7 +122,7 @@
     }
   }
 
-  return ok ; 
+  return ok ;
 }
 
 SharedAllocationRecord<void,void> *
@@ -245,9 +245,11 @@
     else {
       // before:  arg_record->m_root == arg_record->m_prev
       // after:   arg_record->m_root == arg_record->m_next
-      root_next = arg_record->m_next ; 
+      root_next = arg_record->m_next ;
     }
 
+    Kokkos::memory_fence();
+
     // Unlock the list:
     if ( zero != Kokkos::atomic_exchange( & arg_record->m_root->m_next , root_next ) ) {
       Kokkos::Impl::throw_runtime_exception("Kokkos::Impl::SharedAllocationRecord failed decrement unlocking");
@@ -282,7 +284,7 @@
 
   if ( detail ) {
     do {
-      //Formatting dependent on sizeof(uintptr_t) 
+      //Formatting dependent on sizeof(uintptr_t)
       const char * format_string;
 
       if (sizeof(uintptr_t) == sizeof(unsigned long)) {
@@ -311,13 +313,13 @@
   else {
     do {
       if ( r->m_alloc_ptr ) {
-        //Formatting dependent on sizeof(uintptr_t) 
+        //Formatting dependent on sizeof(uintptr_t)
         const char * format_string;
 
-        if (sizeof(uintptr_t) == sizeof(unsigned long)) { 
+        if (sizeof(uintptr_t) == sizeof(unsigned long)) {
           format_string = "%s [ 0x%.12lx + %ld ] %s\n";
         }
-        else if (sizeof(uintptr_t) == sizeof(unsigned long long)) { 
+        else if (sizeof(uintptr_t) == sizeof(unsigned long long)) {
           format_string = "%s [ 0x%.12llx + %ld ] %s\n";
         }
 
@@ -341,4 +343,3 @@
 } /* namespace Impl */
 } /* namespace Kokkos */
 
-
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,15 +36,15 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
-#ifndef KOKKOS_SHARED_ALLOC_HPP_
-#define KOKKOS_SHARED_ALLOC_HPP_
+#ifndef KOKKOS_SHARED_ALLOC_HPP
+#define KOKKOS_SHARED_ALLOC_HPP
 
-#include <stdint.h>
+#include <cstdint>
 #include <string>
 
 namespace Kokkos {
@@ -112,12 +112,12 @@
 
   static int tracking_enabled() { return s_tracking_enabled ; }
 
-  /**\brief A host process thread claims and disables the 
+  /**\brief A host process thread claims and disables the
    *        shared allocation tracking flag.
    */
   static void tracking_claim_and_disable();
 
-  /**\brief A host process thread releases and enables the 
+  /**\brief A host process thread releases and enables the
    *        shared allocation tracking flag.
    */
   static void tracking_release_and_enable();
@@ -225,7 +225,7 @@
   // inserts the record into the tracking list.  Decrementing the count from one to zero
   // removes from the trakcing list and deallocates.
   KOKKOS_INLINE_FUNCTION static
-  SharedAllocationRecord * allocate( const MemorySpace & arg_space 
+  SharedAllocationRecord * allocate( const MemorySpace & arg_space
                                    , const std::string & arg_label
                                    , const size_t        arg_alloc
                                    )
@@ -400,3 +400,4 @@
 } /* namespace Kokkos */
 
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -76,4 +76,3 @@
 
 #endif /* KOKKOS_STATICASSERT_HPP */
 
-
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -46,6 +46,7 @@
 #ifndef KOKKOS_IMPL_TASKQUEUE_HPP
 #define KOKKOS_IMPL_TASKQUEUE_HPP
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_TASKDAG )
 
 #include <string>
@@ -104,7 +105,7 @@
   using specialization  = TaskQueueSpecialization< execution_space > ;
   using memory_space    = typename specialization::memory_space ;
   using device_type     = Kokkos::Device< execution_space , memory_space > ;
-  using memory_pool     = Kokkos::Experimental::MemoryPool< device_type > ;
+  using memory_pool     = Kokkos::MemoryPool< device_type > ;
   using task_root_type  = Kokkos::Impl::TaskBase<execution_space,void,void> ;
 
   struct Destroy {
@@ -134,11 +135,7 @@
   TaskQueue & operator = ( TaskQueue && ) = delete ;
   TaskQueue & operator = ( TaskQueue const & ) = delete ;
 
-  TaskQueue
-    ( const memory_space & arg_space
-    , unsigned const arg_memory_pool_capacity
-    , unsigned const arg_memory_pool_superblock_capacity_log2
-    );
+  TaskQueue( const memory_pool & arg_memory_pool );
 
   // Schedule a task
   //   Precondition:
@@ -487,7 +484,7 @@
                     , int           arg_task_type
                     , int           arg_priority
                     )
-    : root_type( arg_apply 
+    : root_type( arg_apply
                , arg_queue
                , arg_dependence
                , arg_ref_count
@@ -589,7 +586,7 @@
                     , int           arg_priority
                     , FunctorType && arg_functor
                     )
-    : base_type( arg_apply 
+    : base_type( arg_apply
                , arg_queue
                , arg_dependence
                , arg_ref_count
@@ -612,3 +609,4 @@
 
 #endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
 #endif /* #ifndef KOKKOS_IMPL_TASKQUEUE_HPP */
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,6 +41,7 @@
 //@HEADER
 */
 
+#include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_TASKDAG )
 
 namespace Kokkos {
@@ -58,13 +59,8 @@
 
 template< typename ExecSpace >
 TaskQueue< ExecSpace >::TaskQueue
-  ( const TaskQueue< ExecSpace >::memory_space & arg_space
-  , unsigned const arg_memory_pool_capacity
-  , unsigned const arg_memory_pool_superblock_capacity_log2
-  )
-  : m_memory( arg_space
-            , arg_memory_pool_capacity
-            , arg_memory_pool_superblock_capacity_log2 )
+  ( typename TaskQueue< ExecSpace >::memory_pool const & arg_memory_pool )
+  : m_memory( arg_memory_pool )
   , m_ready()
   , m_accum_alloc(0)
   , m_count_alloc(0)
@@ -379,7 +375,7 @@
   // task_root_type * dep = Kokkos::atomic_exchange( & task->m_next , zero );
   task_root_type * dep = task->m_next ; task->m_next = zero ;
 
-  const bool is_ready = 
+  const bool is_ready =
     ( 0 == dep ) || ( ! push_task( & dep->m_wait , task ) );
 
   if ( ( 0 != dep ) && respawn ) {
@@ -659,3 +655,4 @@
 } /* namespace Kokkos */
 
 #endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Traits.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Traits.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Traits.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Traits.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,8 +44,8 @@
 #ifndef KOKKOSTRAITS_HPP
 #define KOKKOSTRAITS_HPP
 
-#include <stddef.h>
-#include <stdint.h>
+#include <cstddef>
+#include <cstdint>
 #include <Kokkos_Macros.hpp>
 #include <string>
 #include <type_traits>
@@ -93,7 +93,7 @@
 template< typename DefaultType
         , template< typename > class Condition
         , typename ... Pack >
-struct has_condition 
+struct has_condition
 {
   enum { value = false };
   typedef DefaultType type ;
@@ -355,7 +355,7 @@
     std::is_same< T , uint8_t  >::value ||
     std::is_same< T , uint16_t >::value ||
     std::is_same< T , uint32_t >::value ||
-    std::is_same< T , uint64_t >::value 
+    std::is_same< T , uint64_t >::value
   )>
 {};
 //----------------------------------------------------------------------------
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -45,7 +45,7 @@
 #define KOKKOS_CORE_IMPL_UTILITIES_HPP
 
 #include <Kokkos_Macros.hpp>
-#include <stdint.h>
+#include <cstdint>
 #include <type_traits>
 
 //----------------------------------------------------------------------------
@@ -413,3 +413,4 @@
 
 
 #endif //KOKKOS_CORE_IMPL_UTILITIES_HPP
+
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -54,6 +54,9 @@
 #include <impl/Kokkos_Traits.hpp>
 #include <impl/Kokkos_ViewCtor.hpp>
 #include <impl/Kokkos_Atomic_View.hpp>
+#if defined(KOKKOS_ENABLE_PROFILING)
+#include <impl/Kokkos_Profiling_Interface.hpp>
+#endif
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -2478,10 +2481,21 @@
     {
       destroy = arg ;
       if ( ! space.in_parallel() ) {
+#if defined(KOKKOS_ENABLE_PROFILING)
+        uint64_t kpID = 0;
+        if(Kokkos::Profiling::profileLibraryLoaded()) {
+          Kokkos::Profiling::beginParallelFor("Kokkos::View::initialization", 0, &kpID);
+        }
+#endif
         const Kokkos::Impl::ParallelFor< ViewValueFunctor , PolicyType >
           closure( *this , PolicyType( 0 , n ) );
         closure.execute();
         space.fence();
+#if defined(KOKKOS_ENABLE_PROFILING)
+        if(Kokkos::Profiling::profileLibraryLoaded()) {
+          Kokkos::Profiling::endParallelFor(kpID);
+        }
+#endif
       }
       else {
         for ( size_t i = 0 ; i < n ; ++i ) operator()(i);
@@ -2524,10 +2538,21 @@
   void construct_shared_allocation()
     {
       if ( ! space.in_parallel() ) {
+#if defined(KOKKOS_ENABLE_PROFILING)
+        uint64_t kpID = 0;
+        if(Kokkos::Profiling::profileLibraryLoaded()) {
+          Kokkos::Profiling::beginParallelFor("Kokkos::View::initialization", 0, &kpID);
+        }
+#endif
         const Kokkos::Impl::ParallelFor< ViewValueFunctor , PolicyType >
           closure( *this , PolicyType( 0 , n ) );
         closure.execute();
         space.fence();
+#if defined(KOKKOS_ENABLE_PROFILING)
+        if(Kokkos::Profiling::profileLibraryLoaded()) {
+          Kokkos::Profiling::endParallelFor(kpID);
+        }
+#endif
       }
       else {
         for ( size_t i = 0 ; i < n ; ++i ) operator()(i);
@@ -3126,16 +3151,18 @@
   view_error_operator_bounds<R+1>(buf+n,len-n,map,args...);
 }
 
-template< class MapType , class ... Args >
+template< class MemorySpace , class MapType , class ... Args >
 KOKKOS_INLINE_FUNCTION
 void view_verify_operator_bounds
-  ( const char* label , const MapType & map , Args ... args )
+  ( Kokkos::Impl::SharedAllocationTracker const & tracker
+  , const MapType & map , Args ... args )
 {
   if ( ! view_verify_operator_bounds<0>( map , args ... ) ) {
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
     enum { LEN = 1024 };
     char buffer[ LEN ];
-    int n = snprintf(buffer,LEN,"View bounds error of view %s (", label);
+    const std::string label = tracker.template get_label<MemorySpace>();
+    int n = snprintf(buffer,LEN,"View bounds error of view %s (",label.c_str());
     view_error_operator_bounds<0>( buffer + n , LEN - n , map , args ... );
     Kokkos::Impl::throw_runtime_exception(std::string(buffer));
 #else
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -238,5 +238,3 @@
 
 #endif
 
-
-
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -723,4 +723,3 @@
 
 #endif
 
-
diff -Naur lammps-19May17/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp
--- lammps-19May17/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -42,6 +42,7 @@
 */
 
 #include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
 
 #include <impl/Kokkos_spinwait.hpp>
 
@@ -128,7 +129,6 @@
 
 namespace Kokkos {
 namespace Impl {
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
 
 void spinwait_while_equal( volatile int32_t & flag , const int32_t value )
 {
@@ -174,8 +174,10 @@
   Kokkos::load_fence();
 }
 
-#endif
-
 } /* namespace Impl */
 } /* namespace Kokkos */
 
+#else
+void KOKKOS_CORE_SRC_IMPL_SPINWAIT_PREVENT_LINK_ERROR() {}
+#endif
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/CMakeLists.txt lammps-20Jun17/lib/kokkos/core/unit_test/CMakeLists.txt
--- lammps-19May17/lib/kokkos/core/unit_test/CMakeLists.txt	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/CMakeLists.txt	2017-06-15 09:50:15.051966000 -0600
@@ -23,10 +23,18 @@
   TRIBITS_ADD_EXECUTABLE_AND_TEST(
     UnitTest_Serial
     SOURCES
-      UnitTestMain.cpp
+      UnitTestMainInit.cpp
+      serial/TestSerial_AtomicOperations.cpp
+      serial/TestSerial_AtomicViews.cpp
       serial/TestSerial_Atomics.cpp
+      serial/TestSerial_Complex.cpp
+      serial/TestSerial_Init.cpp
+      serial/TestSerial_MDRange.cpp
       serial/TestSerial_Other.cpp
+      serial/TestSerial_RangePolicy.cpp
       serial/TestSerial_Reductions.cpp
+      serial/TestSerial_Scan.cpp
+      serial/TestSerial_SharedAlloc.cpp
       serial/TestSerial_SubView_a.cpp
       serial/TestSerial_SubView_b.cpp
       serial/TestSerial_SubView_c01.cpp
@@ -42,8 +50,13 @@
       serial/TestSerial_SubView_c11.cpp
       serial/TestSerial_SubView_c12.cpp
       serial/TestSerial_Team.cpp
-      serial/TestSerial_ViewAPI_a.cpp
+      serial/TestSerial_TeamReductionScan.cpp
+      serial/TestSerial_TeamScratch.cpp
       serial/TestSerial_ViewAPI_b.cpp
+      serial/TestSerial_ViewMapping_a.cpp
+      serial/TestSerial_ViewMapping_b.cpp
+      serial/TestSerial_ViewMapping_subview.cpp
+      serial/TestSerial_ViewOfClass.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
@@ -55,10 +68,18 @@
   TRIBITS_ADD_EXECUTABLE_AND_TEST(
     UnitTest_Threads
     SOURCES
-      UnitTestMain.cpp
+      UnitTestMainInit.cpp
+      threads/TestThreads_AtomicOperations.cpp
+      threads/TestThreads_AtomicViews.cpp
       threads/TestThreads_Atomics.cpp
+      threads/TestThreads_Complex.cpp
+      threads/TestThreads_Init.cpp
+      threads/TestThreads_MDRange.cpp
       threads/TestThreads_Other.cpp
+      threads/TestThreads_RangePolicy.cpp
       threads/TestThreads_Reductions.cpp
+      threads/TestThreads_Scan.cpp
+      threads/TestThreads_SharedAlloc.cpp
       threads/TestThreads_SubView_a.cpp
       threads/TestThreads_SubView_b.cpp
       threads/TestThreads_SubView_c01.cpp
@@ -74,8 +95,13 @@
       threads/TestThreads_SubView_c11.cpp
       threads/TestThreads_SubView_c12.cpp
       threads/TestThreads_Team.cpp
-      threads/TestThreads_ViewAPI_a.cpp
+      threads/TestThreads_TeamReductionScan.cpp
+      threads/TestThreads_TeamScratch.cpp
       threads/TestThreads_ViewAPI_b.cpp
+      threads/TestThreads_ViewMapping_a.cpp
+      threads/TestThreads_ViewMapping_b.cpp
+      threads/TestThreads_ViewMapping_subview.cpp
+      threads/TestThreads_ViewOfClass.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
@@ -87,10 +113,18 @@
   TRIBITS_ADD_EXECUTABLE_AND_TEST(
     UnitTest_OpenMP
     SOURCES
-      UnitTestMain.cpp
+      UnitTestMainInit.cpp
+      openmp/TestOpenMP_AtomicOperations.cpp
+      openmp/TestOpenMP_AtomicViews.cpp
       openmp/TestOpenMP_Atomics.cpp
+      openmp/TestOpenMP_Complex.cpp
+      openmp/TestOpenMP_Init.cpp
+      openmp/TestOpenMP_MDRange.cpp
       openmp/TestOpenMP_Other.cpp
+      openmp/TestOpenMP_RangePolicy.cpp
       openmp/TestOpenMP_Reductions.cpp
+      openmp/TestOpenMP_Scan.cpp
+      openmp/TestOpenMP_SharedAlloc.cpp
       openmp/TestOpenMP_SubView_a.cpp
       openmp/TestOpenMP_SubView_b.cpp
       openmp/TestOpenMP_SubView_c01.cpp
@@ -105,9 +139,14 @@
       openmp/TestOpenMP_SubView_c10.cpp
       openmp/TestOpenMP_SubView_c11.cpp
       openmp/TestOpenMP_SubView_c12.cpp
+      openmp/TestOpenMP_Task.cpp
       openmp/TestOpenMP_Team.cpp
-      openmp/TestOpenMP_ViewAPI_a.cpp
+      openmp/TestOpenMP_TeamReductionScan.cpp
       openmp/TestOpenMP_ViewAPI_b.cpp
+      openmp/TestOpenMP_ViewMapping_a.cpp
+      openmp/TestOpenMP_ViewMapping_b.cpp
+      openmp/TestOpenMP_ViewMapping_subview.cpp
+      openmp/TestOpenMP_ViewOfClass.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
@@ -119,8 +158,9 @@
   TRIBITS_ADD_EXECUTABLE_AND_TEST(
     UnitTest_Qthreads
     SOURCES
-      UnitTestMain.cpp
+      UnitTestMainInit.cpp
       qthreads/TestQthreads_Atomics.cpp
+      qthreads/TestQthreads_Complex.cpp
       qthreads/TestQthreads_Other.cpp
       qthreads/TestQthreads_Reductions.cpp
       qthreads/TestQthreads_SubView_a.cpp
@@ -151,11 +191,28 @@
   TRIBITS_ADD_EXECUTABLE_AND_TEST(
     UnitTest_Cuda
     SOURCES
-      UnitTestMain.cpp
+      UnitTestMainInit.cpp
+      cuda/TestCudaHostPinned_SharedAlloc.cpp
+      cuda/TestCudaHostPinned_ViewAPI.cpp
+      cuda/TestCudaHostPinned_ViewMapping_a.cpp
+      cuda/TestCudaHostPinned_ViewMapping_b.cpp
+      cuda/TestCudaHostPinned_ViewMapping_subview.cpp
+      cuda/TestCudaUVM_SharedAlloc.cpp
+      cuda/TestCudaUVM_ViewAPI.cpp
+      cuda/TestCudaUVM_ViewMapping_a.cpp
+      cuda/TestCudaUVM_ViewMapping_b.cpp
+      cuda/TestCudaUVM_ViewMapping_subview.cpp
+      cuda/TestCuda_AtomicOperations.cpp
+      cuda/TestCuda_AtomicViews.cpp
       cuda/TestCuda_Atomics.cpp
+      cuda/TestCuda_Complex.cpp
+      cuda/TestCuda_Init.cpp
+      cuda/TestCuda_MDRange.cpp
       cuda/TestCuda_Other.cpp
-      cuda/TestCuda_Reductions_a.cpp
-      cuda/TestCuda_Reductions_b.cpp
+      cuda/TestCuda_RangePolicy.cpp
+      cuda/TestCuda_Reductions.cpp
+      cuda/TestCuda_Scan.cpp
+      cuda/TestCuda_SharedAlloc.cpp
       cuda/TestCuda_Spaces.cpp
       cuda/TestCuda_SubView_a.cpp
       cuda/TestCuda_SubView_b.cpp
@@ -171,15 +228,15 @@
       cuda/TestCuda_SubView_c10.cpp
       cuda/TestCuda_SubView_c11.cpp
       cuda/TestCuda_SubView_c12.cpp
+      cuda/TestCuda_Task.cpp
       cuda/TestCuda_Team.cpp
-      cuda/TestCuda_ViewAPI_a.cpp
+      cuda/TestCuda_TeamReductionScan.cpp
+      cuda/TestCuda_TeamScratch.cpp
       cuda/TestCuda_ViewAPI_b.cpp
-      cuda/TestCuda_ViewAPI_c.cpp
-      cuda/TestCuda_ViewAPI_d.cpp
-      cuda/TestCuda_ViewAPI_e.cpp
-      cuda/TestCuda_ViewAPI_f.cpp
-      cuda/TestCuda_ViewAPI_g.cpp
-      cuda/TestCuda_ViewAPI_h.cpp
+      cuda/TestCuda_ViewMapping_a.cpp
+      cuda/TestCuda_ViewMapping_b.cpp
+      cuda/TestCuda_ViewMapping_subview.cpp
+      cuda/TestCuda_ViewOfClass.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
@@ -189,7 +246,13 @@
 
 TRIBITS_ADD_EXECUTABLE_AND_TEST(
   UnitTest_Default
-  SOURCES UnitTestMain.cpp TestDefaultDeviceType.cpp TestDefaultDeviceType_a.cpp
+  SOURCES
+    UnitTestMainInit.cpp
+    default/TestDefaultDeviceType.cpp
+    default/TestDefaultDeviceType_a.cpp
+    default/TestDefaultDeviceType_b.cpp
+    default/TestDefaultDeviceType_c.cpp
+    default/TestDefaultDeviceType_d.cpp
   COMM serial mpi
   NUM_MPI_PROCS 1
   FAIL_REGULAR_EXPRESSION "  FAILED  "
@@ -199,7 +262,7 @@
 foreach(INITTESTS_NUM RANGE 1 16)
 TRIBITS_ADD_EXECUTABLE_AND_TEST(
   UnitTest_DefaultInit_${INITTESTS_NUM}
-  SOURCES UnitTestMain.cpp TestDefaultDeviceTypeInit_${INITTESTS_NUM}.cpp
+  SOURCES UnitTestMain.cpp default/TestDefaultDeviceTypeInit_${INITTESTS_NUM}.cpp
   COMM serial mpi
   NUM_MPI_PROCS 1
   FAIL_REGULAR_EXPRESSION "  FAILED  "
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/Makefile lammps-20Jun17/lib/kokkos/core/unit_test/Makefile
--- lammps-19May17/lib/kokkos/core/unit_test/Makefile	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/Makefile	2017-06-15 09:50:15.051966000 -0600
@@ -3,9 +3,11 @@
 GTEST_PATH = ../../tpls/gtest
 
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test
+vpath %.cpp ${KOKKOS_PATH}/core/unit_test/default
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/serial
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/threads
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmp
+vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmptarget
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/qthreads
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/cuda
 
@@ -16,7 +18,7 @@
 	echo "End Build"
 
 ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
-  CXX = $(KOKKOS_PATH)/config/nvcc_wrapper
+  CXX = $(KOKKOS_PATH)/bin/nvcc_wrapper
 else
   CXX = g++
 endif
@@ -33,52 +35,134 @@
 TARGETS =
 
 ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
-	OBJ_CUDA = TestCuda_Other.o TestCuda_Reductions_a.o TestCuda_Reductions_b.o TestCuda_Atomics.o TestCuda_Team.o TestCuda_Spaces.o
-	OBJ_CUDA += TestCuda_SubView_a.o TestCuda_SubView_b.o
+	OBJ_CUDA = UnitTestMainInit.o gtest-all.o
+	OBJ_CUDA += TestCuda_Init.o
+	OBJ_CUDA += TestCuda_SharedAlloc.o TestCudaUVM_SharedAlloc.o TestCudaHostPinned_SharedAlloc.o
+	OBJ_CUDA += TestCuda_RangePolicy.o
+	OBJ_CUDA += TestCuda_ViewAPI_b.o
+	OBJ_CUDA += TestCuda_ViewMapping_a.o TestCuda_ViewMapping_b.o TestCuda_ViewMapping_subview.o
+	OBJ_CUDA += TestCudaUVM_ViewAPI.o
+	OBJ_CUDA += TestCudaUVM_ViewMapping_a.o TestCudaUVM_ViewMapping_b.o TestCudaUVM_ViewMapping_subview.o
+	OBJ_CUDA += TestCudaHostPinned_ViewAPI.o
+	OBJ_CUDA += TestCudaHostPinned_ViewMapping_a.o TestCudaHostPinned_ViewMapping_b.o TestCudaHostPinned_ViewMapping_subview.o
+	OBJ_CUDA += TestCuda_ViewOfClass.o
 ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1)
-	OBJ_OPENMP += TestCuda_SubView_c_all.o
+	OBJ_CUDA += TestCuda_SubView_c_all.o
 else
+	OBJ_CUDA += TestCuda_SubView_a.o TestCuda_SubView_b.o
 	OBJ_CUDA += TestCuda_SubView_c01.o TestCuda_SubView_c02.o TestCuda_SubView_c03.o
 	OBJ_CUDA += TestCuda_SubView_c04.o TestCuda_SubView_c05.o TestCuda_SubView_c06.o
 	OBJ_CUDA += TestCuda_SubView_c07.o TestCuda_SubView_c08.o TestCuda_SubView_c09.o
 	OBJ_CUDA += TestCuda_SubView_c10.o TestCuda_SubView_c11.o TestCuda_SubView_c12.o
 endif
-	OBJ_CUDA += TestCuda_ViewAPI_a.o TestCuda_ViewAPI_b.o TestCuda_ViewAPI_c.o TestCuda_ViewAPI_d.o
-	OBJ_CUDA += TestCuda_ViewAPI_e.o TestCuda_ViewAPI_f.o TestCuda_ViewAPI_g.o TestCuda_ViewAPI_h.o
-	OBJ_CUDA += TestCuda_ViewAPI_s.o
-	OBJ_CUDA += UnitTestMain.o gtest-all.o
+	OBJ_CUDA += TestCuda_Reductions.o TestCuda_Scan.o
+	OBJ_CUDA += TestCuda_Complex.o
+	OBJ_CUDA += TestCuda_AtomicOperations.o TestCuda_AtomicViews.o TestCuda_Atomics.o
+	OBJ_CUDA += TestCuda_Team.o TestCuda_TeamScratch.o
+	OBJ_CUDA += TestCuda_TeamReductionScan.o
+	OBJ_CUDA += TestCuda_Other.o
+	OBJ_CUDA += TestCuda_MDRange.o
+	OBJ_CUDA += TestCuda_Task.o
+	OBJ_CUDA += TestCuda_Spaces.o
+	
 	TARGETS += KokkosCore_UnitTest_Cuda
+
 	TEST_TARGETS += test-cuda
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1)
-	OBJ_THREADS = TestThreads_Other.o TestThreads_Reductions.o TestThreads_Atomics.o TestThreads_Team.o
+
+	OBJ_THREADS = UnitTestMainInit.o gtest-all.o
+	OBJ_THREADS += TestThreads_Init.o
+	OBJ_THREADS += TestThreads_SharedAlloc.o
+	OBJ_THREADS += TestThreads_RangePolicy.o
+	OBJ_THREADS += TestThreads_ViewAPI_b.o
+	OBJ_THREADS += TestThreads_ViewMapping_a.o TestThreads_ViewMapping_b.o TestThreads_ViewMapping_subview.o
+	OBJ_THREADS += TestThreads_ViewOfClass.o
 	OBJ_THREADS += TestThreads_SubView_a.o TestThreads_SubView_b.o
 	OBJ_THREADS += TestThreads_SubView_c01.o TestThreads_SubView_c02.o TestThreads_SubView_c03.o
 	OBJ_THREADS += TestThreads_SubView_c04.o TestThreads_SubView_c05.o TestThreads_SubView_c06.o
 	OBJ_THREADS += TestThreads_SubView_c07.o TestThreads_SubView_c08.o TestThreads_SubView_c09.o
 	OBJ_THREADS += TestThreads_SubView_c10.o TestThreads_SubView_c11.o TestThreads_SubView_c12.o
-	OBJ_THREADS += TestThreads_ViewAPI_a.o TestThreads_ViewAPI_b.o UnitTestMain.o gtest-all.o
+	OBJ_THREADS += TestThreads_Reductions.o TestThreads_Scan.o
+	OBJ_THREADS += TestThreads_Complex.o
+	OBJ_THREADS += TestThreads_AtomicOperations.o TestThreads_AtomicViews.o TestThreads_Atomics.o
+	OBJ_THREADS += TestThreads_Team.o TestThreads_TeamScratch.o
+	OBJ_THREADS += TestThreads_TeamReductionScan.o
+	OBJ_THREADS += TestThreads_Other.o
+	OBJ_THREADS += TestThreads_MDRange.o
+
 	TARGETS += KokkosCore_UnitTest_Threads
+
 	TEST_TARGETS += test-threads
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
-	OBJ_OPENMP = TestOpenMP_Other.o TestOpenMP_Reductions.o TestOpenMP_Atomics.o TestOpenMP_Team.o
-	OBJ_OPENMP += TestOpenMP_SubView_a.o TestOpenMP_SubView_b.o
+	OBJ_OPENMP = UnitTestMainInit.o gtest-all.o
+	OBJ_OPENMP += TestOpenMP_Init.o
+	OBJ_OPENMP += TestOpenMP_SharedAlloc.o
+	OBJ_OPENMP += TestOpenMP_RangePolicy.o
+	OBJ_OPENMP += TestOpenMP_ViewAPI_b.o
+	OBJ_OPENMP += TestOpenMP_ViewMapping_a.o TestOpenMP_ViewMapping_b.o TestOpenMP_ViewMapping_subview.o
+	OBJ_OPENMP += TestOpenMP_ViewOfClass.o
 ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1)
 	OBJ_OPENMP += TestOpenMP_SubView_c_all.o
 else
+	OBJ_OPENMP += TestOpenMP_SubView_a.o TestOpenMP_SubView_b.o
 	OBJ_OPENMP += TestOpenMP_SubView_c01.o TestOpenMP_SubView_c02.o TestOpenMP_SubView_c03.o
 	OBJ_OPENMP += TestOpenMP_SubView_c04.o TestOpenMP_SubView_c05.o TestOpenMP_SubView_c06.o
 	OBJ_OPENMP += TestOpenMP_SubView_c07.o TestOpenMP_SubView_c08.o TestOpenMP_SubView_c09.o
 	OBJ_OPENMP += TestOpenMP_SubView_c10.o TestOpenMP_SubView_c11.o TestOpenMP_SubView_c12.o
 endif
-	OBJ_OPENMP += TestOpenMP_ViewAPI_a.o TestOpenMP_ViewAPI_b.o UnitTestMain.o gtest-all.o
+	OBJ_OPENMP += TestOpenMP_Reductions.o TestOpenMP_Scan.o
+	OBJ_OPENMP += TestOpenMP_Complex.o
+	OBJ_OPENMP += TestOpenMP_AtomicOperations.o TestOpenMP_AtomicViews.o TestOpenMP_Atomics.o
+	OBJ_OPENMP += TestOpenMP_Team.o TestOpenMP_TeamScratch.o
+	OBJ_OPENMP += TestOpenMP_TeamReductionScan.o
+	OBJ_OPENMP += TestOpenMP_Other.o
+	OBJ_OPENMP += TestOpenMP_MDRange.o
+	OBJ_OPENMP += TestOpenMP_Task.o
+	
 	TARGETS += KokkosCore_UnitTest_OpenMP
+
 	TEST_TARGETS += test-openmp
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
+	OBJ_OPENMPTARGET = UnitTestMainInit.o gtest-all.o
+	OBJ_OPENMPTARGET += TestOpenMPTarget_Init.o
+	#OBJ_OPENMPTARGET += TestOpenMPTarget_SharedAlloc.o
+	OBJ_OPENMPTARGET += TestOpenMPTarget_RangePolicy.o
+	OBJ_OPENMPTARGET += TestOpenMPTarget_ViewAPI_b.o #Some commented out code
+	OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_a.o 
+        OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_b.o 
+        OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_subview.o
+	#OBJ_OPENMPTARGET += TestOpenMPTarget_ViewOfClass.o
+	OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_a.o TestOpenMPTarget_SubView_b.o
+	#The following subview tests need something like UVM:
+        #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c01.o TestOpenMPTarget_SubView_c02.o TestOpenMPTarget_SubView_c03.o
+	#OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c04.o TestOpenMPTarget_SubView_c05.o TestOpenMPTarget_SubView_c06.o
+	#OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c07.o TestOpenMPTarget_SubView_c08.o TestOpenMPTarget_SubView_c09.o
+	#OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c10.o TestOpenMPTarget_SubView_c11.o TestOpenMPTarget_SubView_c12.o
+	#OBJ_OPENMPTARGET += TestOpenMPTarget_Reductions.o # Need custom reductions
+        #OBJ_OPENMPTARGET += TestOpenMPTarget_Scan.o
+	OBJ_OPENMPTARGET += TestOpenMPTarget_Complex.o
+	OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations.o 
+        OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicViews.o 
+        OBJ_OPENMPTARGET += TestOpenMPTarget_Atomics.o # Commented Out Arbitrary Type Atomics
+	#OBJ_OPENMPTARGET += TestOpenMPTarget_Team.o # There is still a static function in this
+        #OBJ_OPENMPTARGET += TestOpenMPTarget_TeamScratch.o
+	#OBJ_OPENMPTARGET += TestOpenMPTarget_TeamReductionScan.o
+	#OBJ_OPENMPTARGET += TestOpenMPTarget_Other.o
+	#OBJ_OPENMPTARGET += TestOpenMPTarget_MDRange.o
+	#OBJ_OPENMPTARGET += TestOpenMPTarget_Task.o
+	
+	TARGETS += KokkosCore_UnitTest_OpenMPTarget
+
+	TEST_TARGETS += test-openmptarget
+
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1)
 	OBJ_QTHREADS = TestQthreads_Other.o TestQthreads_Reductions.o TestQthreads_Atomics.o TestQthreads_Team.o
 	OBJ_QTHREADS += TestQthreads_SubView_a.o TestQthreads_SubView_b.o
@@ -92,22 +176,42 @@
 endif
 	OBJ_QTHREADS += TestQthreads_ViewAPI_a.o TestQthreads_ViewAPI_b.o UnitTestMain.o gtest-all.o
 	TARGETS += KokkosCore_UnitTest_Qthreads
+
+	OBJ_QTHREADS2 = UnitTestMainInit.o gtest-all.o
+	OBJ_QTHREADS2 += TestQthreads_Complex.o
+	TARGETS += KokkosCore_UnitTest_Qthreads2
+
 	TEST_TARGETS += test-qthreads
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1)
-	OBJ_SERIAL = TestSerial_Other.o TestSerial_Reductions.o TestSerial_Atomics.o TestSerial_Team.o
-	OBJ_SERIAL += TestSerial_SubView_a.o TestSerial_SubView_b.o
+        OBJ_SERIAL = UnitTestMainInit.o gtest-all.o
+        OBJ_SERIAL += TestSerial_Init.o
+        OBJ_SERIAL += TestSerial_SharedAlloc.o
+        OBJ_SERIAL += TestSerial_RangePolicy.o
+        OBJ_SERIAL += TestSerial_ViewAPI_b.o
+        OBJ_SERIAL += TestSerial_ViewMapping_a.o TestSerial_ViewMapping_b.o TestSerial_ViewMapping_subview.o
+        OBJ_SERIAL += TestSerial_ViewOfClass.o
 ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1)
-	OBJ_OPENMP += TestSerial_SubView_c_all.o
+	    OBJ_SERIAL += TestSerial_SubView_c_all.o
 else
-	OBJ_SERIAL += TestSerial_SubView_c01.o TestSerial_SubView_c02.o TestSerial_SubView_c03.o
-	OBJ_SERIAL += TestSerial_SubView_c04.o TestSerial_SubView_c05.o TestSerial_SubView_c06.o
-	OBJ_SERIAL += TestSerial_SubView_c07.o TestSerial_SubView_c08.o TestSerial_SubView_c09.o
-	OBJ_SERIAL += TestSerial_SubView_c10.o TestSerial_SubView_c11.o TestSerial_SubView_c12.o
+        OBJ_SERIAL += TestSerial_SubView_a.o TestSerial_SubView_b.o
+        OBJ_SERIAL += TestSerial_SubView_c01.o TestSerial_SubView_c02.o TestSerial_SubView_c03.o
+        OBJ_SERIAL += TestSerial_SubView_c04.o TestSerial_SubView_c05.o TestSerial_SubView_c06.o
+        OBJ_SERIAL += TestSerial_SubView_c07.o TestSerial_SubView_c08.o TestSerial_SubView_c09.o
+        OBJ_SERIAL += TestSerial_SubView_c10.o TestSerial_SubView_c11.o TestSerial_SubView_c12.o
 endif
-	OBJ_SERIAL += TestSerial_ViewAPI_a.o TestSerial_ViewAPI_b.o UnitTestMain.o gtest-all.o
+        OBJ_SERIAL += TestSerial_Reductions.o TestSerial_Scan.o
+        OBJ_SERIAL += TestSerial_Complex.o
+        OBJ_SERIAL += TestSerial_AtomicOperations.o TestSerial_AtomicViews.o TestSerial_Atomics.o
+        OBJ_SERIAL += TestSerial_Team.o TestSerial_TeamScratch.o
+        OBJ_SERIAL += TestSerial_TeamReductionScan.o
+        OBJ_SERIAL += TestSerial_Other.o
+        OBJ_SERIAL += TestSerial_MDRange.o
+        OBJ_SERIAL += TestSerial_Task.o
+	
 	TARGETS += KokkosCore_UnitTest_Serial
+
 	TEST_TARGETS += test-serial
 endif
 
@@ -115,7 +219,11 @@
 TARGETS += KokkosCore_UnitTest_HWLOC
 TEST_TARGETS += test-hwloc
 
-OBJ_DEFAULT = TestDefaultDeviceType.o TestDefaultDeviceType_a.o TestDefaultDeviceType_b.o TestDefaultDeviceType_c.o TestDefaultDeviceType_d.o UnitTestMain.o gtest-all.o
+OBJ_DEFAULT = UnitTestMainInit.o gtest-all.o
+ifneq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
+  OBJ_DEFAULT += TestDefaultDeviceType.o TestDefaultDeviceType_a.o TestDefaultDeviceType_b.o TestDefaultDeviceType_c.o TestDefaultDeviceType_d.o
+endif
+
 TARGETS += KokkosCore_UnitTest_Default
 TEST_TARGETS += test-default
 
@@ -127,31 +235,37 @@
 TEST_TARGETS += ${INITTESTS_TEST_TARGETS}
 
 KokkosCore_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_Cuda
+	$(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Cuda
 
 KokkosCore_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_Threads
+	$(LINK) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Threads
 
 KokkosCore_UnitTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_OpenMP
+	$(LINK) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_OpenMP
+
+KokkosCore_UnitTest_OpenMPTarget: $(OBJ_OPENMPTARGET) $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_OPENMPTARGET) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_OpenMPTarget
 
 KokkosCore_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_Serial
+	$(LINK) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Serial
 
 KokkosCore_UnitTest_Qthreads: $(OBJ_QTHREADS) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_QTHREADS) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_Qthreads
+	$(LINK) $(EXTRA_PATH) $(OBJ_QTHREADS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Qthreads
+
+KokkosCore_UnitTest_Qthreads2: $(OBJ_QTHREADS2) $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(EXTRA_PATH) $(OBJ_QTHREADS2) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Qthreads2
 
 KokkosCore_UnitTest_HWLOC: $(OBJ_HWLOC) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_HWLOC) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_HWLOC
+	$(LINK) $(EXTRA_PATH) $(OBJ_HWLOC) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_HWLOC
 
 KokkosCore_UnitTest_AllocationTracker: $(OBJ_ALLOCATIONTRACKER) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_ALLOCATIONTRACKER) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_AllocationTracker
+	$(LINK) $(EXTRA_PATH) $(OBJ_ALLOCATIONTRACKER) $(KOKKOS_LIBS) $( $(KOKKOS_LDFLAGS) $(LDFLAGS)LIB) -o KokkosCore_UnitTest_AllocationTracker
 
 KokkosCore_UnitTest_Default: $(OBJ_DEFAULT) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_DEFAULT) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_Default
+	$(LINK) $(EXTRA_PATH) $(OBJ_DEFAULT) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Default
 
 ${INITTESTS_TARGETS}: KokkosCore_UnitTest_DefaultDeviceTypeInit_%: TestDefaultDeviceTypeInit_%.o UnitTestMain.o gtest-all.o $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) TestDefaultDeviceTypeInit_$*.o UnitTestMain.o gtest-all.o $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_DefaultDeviceTypeInit_$*
+	$(LINK) $(EXTRA_PATH) TestDefaultDeviceTypeInit_$*.o UnitTestMain.o gtest-all.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_DefaultDeviceTypeInit_$*
 
 test-cuda: KokkosCore_UnitTest_Cuda
 	./KokkosCore_UnitTest_Cuda
@@ -162,11 +276,15 @@
 test-openmp: KokkosCore_UnitTest_OpenMP
 	./KokkosCore_UnitTest_OpenMP
 
+test-openmptarget: KokkosCore_UnitTest_OpenMPTarget
+	./KokkosCore_UnitTest_OpenMPTarget
+
 test-serial: KokkosCore_UnitTest_Serial
 	./KokkosCore_UnitTest_Serial
 
-test-qthreads: KokkosCore_UnitTest_Qthreads
+test-qthreads: KokkosCore_UnitTest_Qthreads KokkosCore_UnitTest_Qthreads2
 	./KokkosCore_UnitTest_Qthreads
+	./KokkosCore_UnitTest_Qthreads2
 
 test-hwloc: KokkosCore_UnitTest_HWLOC
 	./KokkosCore_UnitTest_HWLOC
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestAggregate.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestAggregate.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestAggregate.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestAggregate.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -119,6 +119,11 @@
 //  Kokkos::Array< double, 3 > initialized_with_too_many{ { 1, 2, 3, 4 } };
 }
 
+TEST_F( TEST_CATEGORY, view_aggregate )
+{
+  TestViewAggregate< TEST_EXECSPACE >();
+}
+
 } // namespace Test
 
 #endif /* #ifndef TEST_AGGREGATE_HPP */
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestAtomic.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestAtomic.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestAtomic.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestAtomic.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -431,3 +431,52 @@
 }
 
 } // namespace TestAtomic
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, atomics )
+{
+  const int loop_count = 1e4;
+
+  ASSERT_TRUE( ( TestAtomic::Loop< int, TEST_EXECSPACE >( loop_count, 1 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< int, TEST_EXECSPACE >( loop_count, 2 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< int, TEST_EXECSPACE >( loop_count, 3 ) ) );
+
+  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, TEST_EXECSPACE >( loop_count, 1 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, TEST_EXECSPACE >( loop_count, 2 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, TEST_EXECSPACE >( loop_count, 3 ) ) );
+
+  ASSERT_TRUE( ( TestAtomic::Loop< long int, TEST_EXECSPACE >( loop_count, 1 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< long int, TEST_EXECSPACE >( loop_count, 2 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< long int, TEST_EXECSPACE >( loop_count, 3 ) ) );
+
+  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, TEST_EXECSPACE >( loop_count, 1 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, TEST_EXECSPACE >( loop_count, 2 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, TEST_EXECSPACE >( loop_count, 3 ) ) );
+
+  ASSERT_TRUE( ( TestAtomic::Loop< long long int, TEST_EXECSPACE >( loop_count, 1 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< long long int, TEST_EXECSPACE >( loop_count, 2 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< long long int, TEST_EXECSPACE >( loop_count, 3 ) ) );
+
+  ASSERT_TRUE( ( TestAtomic::Loop< double, TEST_EXECSPACE >( loop_count, 1 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< double, TEST_EXECSPACE >( loop_count, 2 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< double, TEST_EXECSPACE >( loop_count, 3 ) ) );
+
+  ASSERT_TRUE( ( TestAtomic::Loop< float, TEST_EXECSPACE >( 100, 1 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< float, TEST_EXECSPACE >( 100, 2 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< float, TEST_EXECSPACE >( 100, 3 ) ) );
+
+#ifndef KOKKOS_ENABLE_OPENMPTARGET
+  ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, TEST_EXECSPACE >( 100, 1 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, TEST_EXECSPACE >( 100, 2 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, TEST_EXECSPACE >( 100, 3 ) ) );
+
+  ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, TEST_EXECSPACE >( 100, 1 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, TEST_EXECSPACE >( 100, 2 ) ) );
+  ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, TEST_EXECSPACE >( 100, 3 ) ) );
+#endif
+}
+
+
+} // namespace Test
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestAtomicOperations.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestAtomicOperations.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestAtomicOperations.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestAtomicOperations.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1056,4 +1056,85 @@
   return 0;
 }
 
-} // namespace TestAtomicOperations
+}
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY , atomic_operations )
+{
+  const int start = 1; // Avoid zero for division.
+  const int end = 11;
+  for ( int i = start; i < end; ++i )
+  {
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 1 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 2 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 3 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 4 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 5 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 6 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 7 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 8 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 9 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 11 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 12 ) ) );
+
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 1 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 2 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 3 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 4 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 5 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 6 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 7 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 8 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 9 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 11 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 12 ) ) );
+
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 1 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 2 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 3 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 4 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 5 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 6 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 7 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 8 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 9 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 11 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 12 ) ) );
+
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 1 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 2 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 3 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 4 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 5 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 6 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 7 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 8 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 9 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 11 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 12 ) ) );
+
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 1 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 2 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 3 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 4 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 5 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 6 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 7 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 8 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 9 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 11 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 12 ) ) );
+
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, TEST_EXECSPACE >( start, end - i, 1 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, TEST_EXECSPACE >( start, end - i, 2 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, TEST_EXECSPACE >( start, end - i, 3 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, TEST_EXECSPACE >( start, end - i, 4 ) ) );
+
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, TEST_EXECSPACE >( start, end - i, 1 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, TEST_EXECSPACE >( start, end - i, 2 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, TEST_EXECSPACE >( start, end - i, 3 ) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, TEST_EXECSPACE >( start, end - i, 4 ) ) );
+  }
+}
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestAtomicViews.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestAtomicViews.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestAtomicViews.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestAtomicViews.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1437,3 +1437,39 @@
 }
 
 } // namespace TestAtomicViews
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, atomic_views_integral )
+{
+  const long length = 1000000;
+  {
+    // Integral Types.
+    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 1 ) ) );
+    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 2 ) ) );
+    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 3 ) ) );
+    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 4 ) ) );
+    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 5 ) ) );
+    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 6 ) ) );
+    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 7 ) ) );
+    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 8 ) ) );
+  }
+}
+
+TEST_F( TEST_CATEGORY, atomic_views_nonintegral )
+{
+  const long length = 1000000;
+  {
+    // Non-Integral Types.
+    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, TEST_EXECSPACE >( length, 1 ) ) );
+    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, TEST_EXECSPACE >( length, 2 ) ) );
+    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, TEST_EXECSPACE >( length, 3 ) ) );
+    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, TEST_EXECSPACE >( length, 4 ) ) );
+  }
+}
+
+TEST_F( TEST_CATEGORY, atomic_view_api )
+{
+  TestAtomicViews::TestAtomicViewAPI< int, TEST_EXECSPACE >();
+}
+}
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestCXX11.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestCXX11.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestCXX11.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestCXX11.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -343,3 +343,17 @@
 }
 
 } // namespace TestCXX11
+
+namespace Test {
+TEST_F( TEST_CATEGORY, cxx11 )
+{
+  if ( std::is_same< Kokkos::DefaultExecutionSpace, TEST_EXECSPACE >::value ) {
+    ASSERT_TRUE( ( TestCXX11::Test< TEST_EXECSPACE >( 1 ) ) );
+    ASSERT_TRUE( ( TestCXX11::Test< TEST_EXECSPACE >( 2 ) ) );
+    ASSERT_TRUE( ( TestCXX11::Test< TEST_EXECSPACE >( 3 ) ) );
+    ASSERT_TRUE( ( TestCXX11::Test< TEST_EXECSPACE >( 4 ) ) );
+  }
+}
+
+}
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestCXX11Deduction.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestCXX11Deduction.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestCXX11Deduction.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestCXX11Deduction.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -89,4 +89,11 @@
 
 } // namespace TestCXX11
 
+namespace Test {
+
+TEST_F( TEST_CATEGORY, reduction_deduction )
+{
+  TestCXX11::test_reduction_deduction< TEST_EXECSPACE >();
+}
+}
 #endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestCompilerMacros.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestCompilerMacros.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestCompilerMacros.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestCompilerMacros.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -95,3 +95,10 @@
 }
 
 } // namespace TestCompilerMacros
+
+namespace Test {
+TEST_F( TEST_CATEGORY, compiler_macros )
+{
+  ASSERT_TRUE( ( TestCompilerMacros::Test< TEST_EXECSPACE >() ) );
+}
+}
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestComplex.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestComplex.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestComplex.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestComplex.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,243 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<Kokkos_Core.hpp>
+#include<cstdio>
+
+namespace Test {
+
+// Test construction and assignment
+
+template<class ExecSpace>
+struct TestComplexConstruction {
+  Kokkos::View<Kokkos::complex<double>*,ExecSpace> d_results;
+  typename Kokkos::View<Kokkos::complex<double>*,ExecSpace>::HostMirror h_results;
+  
+  void testit () {
+    d_results = Kokkos::View<Kokkos::complex<double>*,ExecSpace>("TestComplexConstruction",10);
+    h_results = Kokkos::create_mirror_view(d_results);
+   
+    Kokkos::parallel_for(Kokkos::RangePolicy<ExecSpace>(0,1), *this);
+    Kokkos::fence();
+    Kokkos::deep_copy(h_results,d_results);
+
+    ASSERT_FLOAT_EQ(h_results(0).real(),1.5);  ASSERT_FLOAT_EQ(h_results(0).imag(),2.5);
+    ASSERT_FLOAT_EQ(h_results(1).real(),1.5);  ASSERT_FLOAT_EQ(h_results(1).imag(),2.5);
+    ASSERT_FLOAT_EQ(h_results(2).real(),0.0);  ASSERT_FLOAT_EQ(h_results(2).imag(),0.0);
+    ASSERT_FLOAT_EQ(h_results(3).real(),3.5);  ASSERT_FLOAT_EQ(h_results(3).imag(),0.0);
+    ASSERT_FLOAT_EQ(h_results(4).real(),4.5);  ASSERT_FLOAT_EQ(h_results(4).imag(),5.5);
+    ASSERT_FLOAT_EQ(h_results(5).real(),1.5);  ASSERT_FLOAT_EQ(h_results(5).imag(),2.5);
+    ASSERT_FLOAT_EQ(h_results(6).real(),4.5);  ASSERT_FLOAT_EQ(h_results(6).imag(),5.5);
+    ASSERT_FLOAT_EQ(h_results(7).real(),7.5);  ASSERT_FLOAT_EQ(h_results(7).imag(),0.0);
+    ASSERT_FLOAT_EQ(h_results(8).real(),double(8));  ASSERT_FLOAT_EQ(h_results(8).imag(),0.0);
+
+    Kokkos::complex<double> a(1.5,2.5),b(3.25,5.25),r_kk;
+    std::complex<double> sa(a),sb(3.25,5.25),r;
+    r = a; r_kk = a;         ASSERT_FLOAT_EQ(r.real(),r_kk.real()); ASSERT_FLOAT_EQ(r.imag(),r_kk.imag());
+    r = sb*a; r_kk = b*a;    ASSERT_FLOAT_EQ(r.real(),r_kk.real()); ASSERT_FLOAT_EQ(r.imag(),r_kk.imag());
+    r = sa; r_kk = a;        ASSERT_FLOAT_EQ(r.real(),r_kk.real()); ASSERT_FLOAT_EQ(r.imag(),r_kk.imag());
+
+  }
+
+  KOKKOS_INLINE_FUNCTION 
+  void operator() (const int &i ) const {
+    Kokkos::complex<double> a(1.5,2.5);
+    d_results(0) = a;
+    Kokkos::complex<double> b(a);
+    d_results(1) = b;
+    Kokkos::complex<double> c = Kokkos::complex<double>();
+    d_results(2) = c;
+    Kokkos::complex<double> d(3.5);
+    d_results(3) = d; 
+    volatile Kokkos::complex<double> a_v(4.5,5.5);
+    d_results(4) = a_v;
+    volatile Kokkos::complex<double> b_v(a);
+    d_results(5) = b_v;
+    Kokkos::complex<double> e(a_v);
+    d_results(6) = e;
+
+    d_results(7) = double(7.5);
+    d_results(8) = int(8);
+  } 
+};
+
+TEST_F(TEST_CATEGORY, complex_construction) {
+  TestComplexConstruction<TEST_EXECSPACE> test;
+  test.testit();
+} 
+
+// Test Math FUnction
+
+template<class ExecSpace>
+struct TestComplexBasicMath {
+  Kokkos::View<Kokkos::complex<double>*,ExecSpace> d_results;
+  typename Kokkos::View<Kokkos::complex<double>*,ExecSpace>::HostMirror h_results;
+
+  void testit () {
+    d_results = Kokkos::View<Kokkos::complex<double>*,ExecSpace>("TestComplexBasicMath",20);
+    h_results = Kokkos::create_mirror_view(d_results);
+
+    Kokkos::parallel_for(Kokkos::RangePolicy<ExecSpace>(0,1), *this);
+    Kokkos::fence();
+    Kokkos::deep_copy(h_results,d_results);
+
+    std::complex<double> a(1.5,2.5);
+    std::complex<double> b(3.25,5.75);
+    std::complex<double> d(1.0,2.0);
+    double c = 9.3;
+
+    std::complex<double> r;
+    r = a+b; ASSERT_FLOAT_EQ(h_results(0).real(),  r.real()); ASSERT_FLOAT_EQ(h_results(0).imag(),  r.imag());
+    r = a-b; ASSERT_FLOAT_EQ(h_results(1).real(),  r.real()); ASSERT_FLOAT_EQ(h_results(1).imag(),  r.imag());
+    r = a*b; ASSERT_FLOAT_EQ(h_results(2).real(),  r.real()); ASSERT_FLOAT_EQ(h_results(2).imag(),  r.imag());
+    r = a/b; ASSERT_FLOAT_EQ(h_results(3).real(),  r.real()); ASSERT_FLOAT_EQ(h_results(3).imag(),  r.imag());
+    r = d+a; ASSERT_FLOAT_EQ(h_results(4).real(),  r.real()); ASSERT_FLOAT_EQ(h_results(4).imag(),  r.imag());
+    r = d-a; ASSERT_FLOAT_EQ(h_results(5).real(),  r.real()); ASSERT_FLOAT_EQ(h_results(5).imag(),  r.imag());
+    r = d*a; ASSERT_FLOAT_EQ(h_results(6).real(),  r.real()); ASSERT_FLOAT_EQ(h_results(6).imag(),  r.imag());
+    r = d/a; ASSERT_FLOAT_EQ(h_results(7).real(),  r.real()); ASSERT_FLOAT_EQ(h_results(7).imag(),  r.imag());
+    r = a+c; ASSERT_FLOAT_EQ(h_results(8).real(),  r.real()); ASSERT_FLOAT_EQ(h_results(8).imag(),  r.imag());
+    r = a-c; ASSERT_FLOAT_EQ(h_results(9).real(),  r.real()); ASSERT_FLOAT_EQ(h_results(9).imag(),  r.imag());
+    r = a*c; ASSERT_FLOAT_EQ(h_results(10).real(), r.real()); ASSERT_FLOAT_EQ(h_results(10).imag(), r.imag());
+    r = a/c; ASSERT_FLOAT_EQ(h_results(11).real(), r.real()); ASSERT_FLOAT_EQ(h_results(11).imag(), r.imag());
+    r = d+c; ASSERT_FLOAT_EQ(h_results(12).real(), r.real()); ASSERT_FLOAT_EQ(h_results(12).imag(), r.imag());
+    r = d-c; ASSERT_FLOAT_EQ(h_results(13).real(), r.real()); ASSERT_FLOAT_EQ(h_results(13).imag(), r.imag());
+    r = d*c; ASSERT_FLOAT_EQ(h_results(14).real(), r.real()); ASSERT_FLOAT_EQ(h_results(14).imag(), r.imag());
+    r = d/c; ASSERT_FLOAT_EQ(h_results(15).real(), r.real()); ASSERT_FLOAT_EQ(h_results(15).imag(), r.imag());
+    r = c+a; ASSERT_FLOAT_EQ(h_results(16).real(), r.real()); ASSERT_FLOAT_EQ(h_results(16).imag(), r.imag());
+    r = c-a; ASSERT_FLOAT_EQ(h_results(17).real(), r.real()); ASSERT_FLOAT_EQ(h_results(17).imag(), r.imag());
+    r = c*a; ASSERT_FLOAT_EQ(h_results(18).real(), r.real()); ASSERT_FLOAT_EQ(h_results(18).imag(), r.imag());
+    r = c/a; ASSERT_FLOAT_EQ(h_results(19).real(), r.real()); ASSERT_FLOAT_EQ(h_results(19).imag(), r.imag());
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int &i ) const {
+    Kokkos::complex<double> a(1.5,2.5);
+    Kokkos::complex<double> b(3.25,5.75);
+    // Basic math complex / complex
+    d_results(0) = a+b;
+    d_results(1) = a-b;
+    d_results(2) = a*b;
+    d_results(3) = a/b;
+    d_results(4) = Kokkos::complex<double>(1.0,2.0);
+    d_results(4) += a;
+    d_results(5) = Kokkos::complex<double>(1.0,2.0);
+    d_results(5) -= a;
+    d_results(6) = Kokkos::complex<double>(1.0,2.0);
+    d_results(6) *= a;
+    d_results(7) = Kokkos::complex<double>(1.0,2.0);
+    d_results(7) /= a;
+
+    // Basic math complex / scalar
+    double c = 9.3;
+    d_results(8) = a+c;
+    d_results(9) = a-c;
+    d_results(10) = a*c;
+    d_results(11) = a/c;
+    d_results(12) = Kokkos::complex<double>(1.0,2.0);
+    d_results(12) += c;
+    d_results(13) = Kokkos::complex<double>(1.0,2.0);
+    d_results(13) -= c;
+    d_results(14) = Kokkos::complex<double>(1.0,2.0);
+    d_results(14) *= c;
+    d_results(15) = Kokkos::complex<double>(1.0,2.0);
+    d_results(15) /= c;
+
+
+    // Basic math scalar / complex
+    d_results(16) = c+a;
+    d_results(17) = c-a;
+    d_results(18) = c*a;
+    d_results(19) = c/a;
+  }
+};
+
+TEST_F(TEST_CATEGORY, complex_basic_math) {
+  TestComplexBasicMath<TEST_EXECSPACE> test;
+  test.testit();
+}
+
+
+template<class ExecSpace>
+struct TestComplexSpecialFunctions {
+  Kokkos::View<Kokkos::complex<double>*,ExecSpace> d_results;
+  typename Kokkos::View<Kokkos::complex<double>*,ExecSpace>::HostMirror h_results;
+
+  void testit () {
+    d_results = Kokkos::View<Kokkos::complex<double>*,ExecSpace>("TestComplexSpecialFunctions",20);
+    h_results = Kokkos::create_mirror_view(d_results);
+
+    Kokkos::parallel_for(Kokkos::RangePolicy<ExecSpace>(0,1), *this);
+    Kokkos::fence();
+    Kokkos::deep_copy(h_results,d_results);
+
+    std::complex<double> a(1.5,2.5);
+    double c = 9.3;
+
+    std::complex<double> r;
+    r = a;             ASSERT_FLOAT_EQ(h_results(0).real(),  r.real()); ASSERT_FLOAT_EQ(h_results(0).imag(),  r.imag());
+    r = std::sqrt(a);  ASSERT_FLOAT_EQ(h_results(1).real(),  r.real()); ASSERT_FLOAT_EQ(h_results(1).imag(),  r.imag());
+    r = std::pow(a,c); ASSERT_FLOAT_EQ(h_results(2).real(),  r.real()); ASSERT_FLOAT_EQ(h_results(2).imag(),  r.imag());
+    r = std::abs(a);   ASSERT_FLOAT_EQ(h_results(3).real(),  r.real()); ASSERT_FLOAT_EQ(h_results(3).imag(),  r.imag());
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int &i ) const {
+    Kokkos::complex<double> a(1.5,2.5);
+    Kokkos::complex<double> b(3.25,5.75);
+    double c = 9.3;
+
+    d_results(0) = Kokkos::complex<double>(Kokkos::real(a),Kokkos::imag(a));
+    d_results(1) = Kokkos::sqrt(a);
+    d_results(2) = Kokkos::pow(a,c);
+    d_results(3) = Kokkos::abs(a);
+
+  }
+};
+
+TEST_F(TEST_CATEGORY, complex_special_funtions) {
+  TestComplexSpecialFunctions<TEST_EXECSPACE> test;
+  test.testit();
+}
+} // namespace Test
+
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestConcurrentBitset.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestConcurrentBitset.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestConcurrentBitset.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestConcurrentBitset.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,177 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef TEST_CONCURRENTBITSET_HPP
+#define TEST_CONCURRENTBITSET_HPP
+
+#include <gtest/gtest.h>
+
+#include <stdexcept>
+#include <sstream>
+#include <iostream>
+
+#include <impl/Kokkos_ConcurrentBitset.hpp>
+
+namespace Test {
+
+template< class DeviceType >
+struct ConcurrentBitset {
+
+  typedef Kokkos::View<uint32_t*,DeviceType> view_unsigned_type ;
+  typedef Kokkos::View<int*,DeviceType>      view_int_type ;
+
+  view_unsigned_type  bitset ;
+  view_int_type       acquired ;
+  uint32_t            bitset_count_lg2 ;
+  uint32_t            bitset_count_mask ;
+
+  ConcurrentBitset( const uint32_t arg_bitset_count_lg2
+                  , const view_unsigned_type & arg_bitset
+                  , const view_int_type & arg_acquired )
+    : bitset( arg_bitset ), acquired( arg_acquired )
+    , bitset_count_lg2( arg_bitset_count_lg2 )
+    , bitset_count_mask( uint32_t( 1u << arg_bitset_count_lg2 ) - 1 )
+    {}
+
+  struct TagAcquire {};
+  struct TagRelease {};
+  struct TagReacquire {};
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( TagAcquire , int i , long & update ) const
+    {
+      unsigned hint = Kokkos::Impl::clock_tic() & bitset_count_mask ;
+
+      Kokkos::pair<int,int> result =
+        Kokkos::Impl::concurrent_bitset::acquire_bounded_lg2
+          ( bitset.data() , bitset_count_lg2 , hint );
+
+      acquired(i) = result.first ;
+
+      if ( 0 <= result.first ) ++update ;
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( TagRelease , int i , long & update ) const
+    {
+      if ( 0 == ( i % 3 ) && 0 <= acquired(i) ) {
+        Kokkos::Impl::concurrent_bitset::release( bitset.data() , acquired(i) );
+        acquired(i) = -1 ;
+        ++update ;
+      }
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( TagReacquire , int i , long & update ) const
+    {
+      if ( acquired(i) < 0 ) {
+
+        unsigned hint = Kokkos::Impl::clock_tic() & bitset_count_mask ;
+
+        Kokkos::pair<int,int> result  = Kokkos::Impl::concurrent_bitset::acquire_bounded_lg2
+            ( bitset.data() , bitset_count_lg2 , hint );
+
+        acquired(i) = result.first ;
+
+        if ( 0 <= result.first ) ++update ;
+      }
+    }
+};
+
+template< class DeviceType >
+void test_concurrent_bitset( int bit_count )
+{
+  typedef ConcurrentBitset< DeviceType > Functor ;
+  typedef typename Functor::view_unsigned_type view_unsigned_type ;
+  typedef typename Functor::view_int_type      view_int_type ;
+
+  int bit_count_lg2 = 1 ;
+
+  while ( ( 1 << bit_count_lg2 ) < bit_count ) ++bit_count_lg2 ;
+
+  bit_count = 1 << bit_count_lg2 ;
+
+  const int buffer_length =
+    Kokkos::Impl::concurrent_bitset::buffer_bound_lg2(bit_count_lg2);
+
+  view_unsigned_type bitset("bitset",buffer_length);
+
+  // Try to acquire more than available:
+
+  const size_t n = ( bit_count * 3 ) / 2 ;
+
+  view_int_type acquired("acquired", n );
+
+  typename view_unsigned_type::HostMirror bitset_host =
+    Kokkos::create_mirror_view( bitset );
+
+  Kokkos::deep_copy( bitset , 0u );
+
+  long total = 0 ;
+  long total_release = 0 ;
+  long total_reacquire = 0 ;
+
+  Kokkos::parallel_reduce
+    ( Kokkos::RangePolicy< DeviceType , typename Functor::TagAcquire >(0,n)
+    , Functor( bit_count_lg2 , bitset , acquired )
+    , total );
+
+  ASSERT_EQ( bit_count , total );
+
+  Kokkos::parallel_reduce
+    ( Kokkos::RangePolicy< DeviceType , typename Functor::TagRelease >(0,n)
+    , Functor( bit_count_lg2 , bitset , acquired )
+    , total_release );
+
+  Kokkos::parallel_reduce
+    ( Kokkos::RangePolicy< DeviceType , typename Functor::TagReacquire >(0,n)
+    , Functor( bit_count_lg2 , bitset , acquired )
+    , total_reacquire );
+
+  ASSERT_EQ( total_release , total_reacquire );
+
+}
+
+} // namespace Test
+
+#endif /* #ifndef TEST_CONCURRENTBITSET_HPP */
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceType.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceType.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceType.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceType.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,99 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <gtest/gtest.h>
-
-#include <Kokkos_Core.hpp>
-
-#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
-
-#include <TestAtomic.hpp>
-#include <TestViewAPI.hpp>
-#include <TestReduce.hpp>
-#include <TestScan.hpp>
-#include <TestTeam.hpp>
-#include <TestAggregate.hpp>
-#include <TestCompilerMacros.hpp>
-#include <TestCXX11.hpp>
-#include <TestTeamVector.hpp>
-#include <TestUtilities.hpp>
-
-namespace Test {
-
-class defaultdevicetype : public ::testing::Test {
-protected:
-  static void SetUpTestCase()
-  {
-    Kokkos::initialize();
-  }
-
-  static void TearDownTestCase()
-  {
-    Kokkos::finalize();
-  }
-};
-
-TEST_F( defaultdevicetype, host_space_access )
-{
-  typedef Kokkos::HostSpace::execution_space host_exec_space;
-  typedef Kokkos::Device< host_exec_space, Kokkos::HostSpace > device_space;
-  typedef Kokkos::Impl::HostMirror< Kokkos::DefaultExecutionSpace >::Space mirror_space;
-
-  static_assert(
-    Kokkos::Impl::SpaceAccessibility< host_exec_space, Kokkos::HostSpace >::accessible, "" );
-
-  static_assert(
-    Kokkos::Impl::SpaceAccessibility< device_space, Kokkos::HostSpace >::accessible, "" );
-
-  static_assert(
-    Kokkos::Impl::SpaceAccessibility< mirror_space, Kokkos::HostSpace >::accessible, "" );
-}
-
-TEST_F( defaultdevicetype, view_api )
-{
-  TestViewAPI< double, Kokkos::DefaultExecutionSpace >();
-}
-
-} // namespace Test
-
-#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_1.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_1.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_1.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_1.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_01
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_10.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_10.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_10.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_10.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_10
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_11.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_11.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_11.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_11.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_11
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_12.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_12.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_12.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_12.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_12
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_13.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_13.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_13.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_13.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_13
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_14.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_14.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_14.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_14.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_14
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_15.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_15.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_15.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_15.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_15
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_16.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_16.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_16.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_16.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_16
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_2.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_2.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_2.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_2.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_02
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_3.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_3.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_3.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_3.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_03
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_4.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_4.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_4.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_4.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_04
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_5.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_5.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_5.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_5.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_05
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_6.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_6.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_6.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_6.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_06
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_7.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_7.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_7.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_7.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_07
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_8.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_8.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_8.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_8.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_08
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_9.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_9.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_9.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_9.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,2 +0,0 @@
-#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_09
-#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceType_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceType_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceType_a.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceType_a.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,74 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <gtest/gtest.h>
-
-#include <Kokkos_Core.hpp>
-
-#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
-
-#include <TestReduce.hpp>
-
-namespace Test {
-
-class defaultdevicetype : public ::testing::Test {
-protected:
-  static void SetUpTestCase()
-  {
-    Kokkos::initialize();
-  }
-
-  static void TearDownTestCase()
-  {
-    Kokkos::finalize();
-  }
-};
-
-TEST_F( defaultdevicetype, reduce_instantiation_a )
-{
-  TestReduceCombinatoricalInstantiation<>::execute_a();
-}
-
-} // namespace Test
-
-#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceType_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceType_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceType_b.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceType_b.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,74 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <gtest/gtest.h>
-
-#include <Kokkos_Core.hpp>
-
-#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
-
-#include <TestReduce.hpp>
-
-namespace Test {
-
-class defaultdevicetype : public ::testing::Test {
-protected:
-  static void SetUpTestCase()
-  {
-    Kokkos::initialize();
-  }
-
-  static void TearDownTestCase()
-  {
-    Kokkos::finalize();
-  }
-};
-
-TEST_F( defaultdevicetype, reduce_instantiation_b )
-{
-  TestReduceCombinatoricalInstantiation<>::execute_b();
-}
-
-} // namespace Test
-
-#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceType_c.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceType_c.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceType_c.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceType_c.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,74 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <gtest/gtest.h>
-
-#include <Kokkos_Core.hpp>
-
-#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
-
-#include <TestReduce.hpp>
-
-namespace Test {
-
-class defaultdevicetype : public ::testing::Test {
-protected:
-  static void SetUpTestCase()
-  {
-    Kokkos::initialize();
-  }
-
-  static void TearDownTestCase()
-  {
-    Kokkos::finalize();
-  }
-};
-
-TEST_F( defaultdevicetype, reduce_instantiation_c )
-{
-  TestReduceCombinatoricalInstantiation<>::execute_c();
-}
-
-} // namespace Test
-
-#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceType_d.cpp lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceType_d.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestDefaultDeviceType_d.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestDefaultDeviceType_d.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,237 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <gtest/gtest.h>
-
-#include <Kokkos_Core.hpp>
-
-#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
-
-#include <TestAtomic.hpp>
-#include <TestViewAPI.hpp>
-#include <TestReduce.hpp>
-#include <TestScan.hpp>
-#include <TestTeam.hpp>
-#include <TestAggregate.hpp>
-#include <TestCompilerMacros.hpp>
-#include <TestCXX11.hpp>
-#include <TestTeamVector.hpp>
-#include <TestUtilities.hpp>
-
-namespace Test {
-
-class defaultdevicetype : public ::testing::Test {
-protected:
-  static void SetUpTestCase()
-  {
-    Kokkos::initialize();
-  }
-
-  static void TearDownTestCase()
-  {
-    Kokkos::finalize();
-  }
-};
-
-TEST_F( defaultdevicetype, test_utilities )
-{
-  test_utilities();
-}
-
-TEST_F( defaultdevicetype, long_reduce )
-{
-  TestReduce< long, Kokkos::DefaultExecutionSpace >( 100000 );
-}
-
-TEST_F( defaultdevicetype, double_reduce )
-{
-  TestReduce< double, Kokkos::DefaultExecutionSpace >( 100000 );
-}
-
-TEST_F( defaultdevicetype, long_reduce_dynamic )
-{
-  TestReduceDynamic< long, Kokkos::DefaultExecutionSpace >( 100000 );
-}
-
-TEST_F( defaultdevicetype, double_reduce_dynamic )
-{
-  TestReduceDynamic< double, Kokkos::DefaultExecutionSpace >( 100000 );
-}
-
-TEST_F( defaultdevicetype, long_reduce_dynamic_view )
-{
-  TestReduceDynamicView< long, Kokkos::DefaultExecutionSpace >( 100000 );
-}
-
-TEST_F( defaultdevicetype, atomics )
-{
-  const int loop_count = 1e4;
-
-  ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::DefaultExecutionSpace >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::DefaultExecutionSpace >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::DefaultExecutionSpace >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::DefaultExecutionSpace >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::DefaultExecutionSpace >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::DefaultExecutionSpace >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::DefaultExecutionSpace >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::DefaultExecutionSpace >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::DefaultExecutionSpace >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::DefaultExecutionSpace >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::DefaultExecutionSpace >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::DefaultExecutionSpace >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::DefaultExecutionSpace >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::DefaultExecutionSpace >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::DefaultExecutionSpace >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::DefaultExecutionSpace >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::DefaultExecutionSpace >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::DefaultExecutionSpace >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::DefaultExecutionSpace >( 100, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::DefaultExecutionSpace >( 100, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::DefaultExecutionSpace >( 100, 3 ) ) );
-}
-
-/*TEST_F( defaultdevicetype, view_remap )
-{
-  enum { N0 = 3, N1 = 2, N2 = 8, N3 = 9 };
-
-  typedef Kokkos::View< double*[N1][N2][N3],
-                        Kokkos::LayoutRight,
-                        Kokkos::DefaultExecutionSpace > output_type;
-
-  typedef Kokkos::View< int**[N2][N3],
-                        Kokkos::LayoutLeft,
-                        Kokkos::DefaultExecutionSpace > input_type;
-
-  typedef Kokkos::View< int*[N0][N2][N3],
-                        Kokkos::LayoutLeft,
-                        Kokkos::DefaultExecutionSpace > diff_type;
-
-  output_type output( "output", N0 );
-  input_type  input ( "input", N0, N1 );
-  diff_type   diff  ( "diff", N0 );
-
-  int value = 0;
-  for ( size_t i3 = 0; i3 < N3; ++i3 ) {
-    for ( size_t i2 = 0; i2 < N2; ++i2 ) {
-      for ( size_t i1 = 0; i1 < N1; ++i1 ) {
-        for ( size_t i0 = 0; i0 < N0; ++i0 ) {
-          input( i0, i1, i2, i3 ) = ++value;
-        }
-      }
-    }
-  }
-
-  // Kokkos::deep_copy( diff, input ); // Throw with incompatible shape.
-  Kokkos::deep_copy( output, input );
-
-  value = 0;
-  for ( size_t i3 = 0; i3 < N3; ++i3 ) {
-    for ( size_t i2 = 0; i2 < N2; ++i2 ) {
-      for ( size_t i1 = 0; i1 < N1; ++i1 ) {
-        for ( size_t i0 = 0; i0 < N0; ++i0 ) {
-          ++value;
-          ASSERT_EQ( value, ( (int) output( i0, i1, i2, i3 ) ) );
-        }
-      }
-    }
-  }
-}*/
-
-TEST_F( defaultdevicetype, view_aggregate )
-{
-  TestViewAggregate< Kokkos::DefaultExecutionSpace >();
-}
-
-TEST_F( defaultdevicetype, scan )
-{
-  TestScan< Kokkos::DefaultExecutionSpace >::test_range( 1, 1000 );
-  TestScan< Kokkos::DefaultExecutionSpace >( 1000000 );
-  TestScan< Kokkos::DefaultExecutionSpace >( 10000000 );
-  Kokkos::DefaultExecutionSpace::fence();
-}
-
-TEST_F( defaultdevicetype, compiler_macros )
-{
-  ASSERT_TRUE( ( TestCompilerMacros::Test< Kokkos::DefaultExecutionSpace >() ) );
-}
-
-TEST_F( defaultdevicetype, cxx11 )
-{
-  ASSERT_TRUE( ( TestCXX11::Test< Kokkos::DefaultExecutionSpace >( 1 ) ) );
-  ASSERT_TRUE( ( TestCXX11::Test< Kokkos::DefaultExecutionSpace >( 2 ) ) );
-  ASSERT_TRUE( ( TestCXX11::Test< Kokkos::DefaultExecutionSpace >( 3 ) ) );
-  ASSERT_TRUE( ( TestCXX11::Test< Kokkos::DefaultExecutionSpace >( 4 ) ) );
-}
-
-#if !defined(KOKKOS_CUDA_CLANG_WORKAROUND) && !defined(KOKKOS_ARCH_PASCAL)
-TEST_F( defaultdevicetype, team_vector )
-{
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::DefaultExecutionSpace >( 0 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::DefaultExecutionSpace >( 1 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::DefaultExecutionSpace >( 2 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::DefaultExecutionSpace >( 3 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::DefaultExecutionSpace >( 4 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::DefaultExecutionSpace >( 5 ) ) );
-}
-#endif
-
-TEST_F( defaultdevicetype, malloc )
-{
-  int* data = (int*) Kokkos::kokkos_malloc( 100 * sizeof( int ) );
-  ASSERT_NO_THROW( data = (int*) Kokkos::kokkos_realloc( data, 120 * sizeof( int ) ) );
-  Kokkos::kokkos_free( data );
-
-  int* data2 = (int*) Kokkos::kokkos_malloc( 0 );
-  ASSERT_TRUE( data2 == NULL );
-  Kokkos::kokkos_free( data2 );
-}
-
-} // namespace Test
-
-#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestFunctorAnalysis.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestFunctorAnalysis.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestFunctorAnalysis.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestFunctorAnalysis.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,153 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef TEST_FUNCTOR_ANALYSIS_HPP
+#define TEST_FUNCTOR_ANALYSIS_HPP
+
+#include <gtest/gtest.h>
+#include <Kokkos_Core.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+namespace Test {
+
+struct TestFunctorAnalysis_03 {
+
+  struct value_type { double x[2]; };
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( int , value_type & ) const {}
+
+  KOKKOS_INLINE_FUNCTION
+  void join( value_type volatile & , value_type const volatile & ) const {}
+
+  KOKKOS_INLINE_FUNCTION static
+  void init( value_type & ) {}
+};
+
+
+template< class ExecSpace >
+void test_functor_analysis()
+{
+  //------------------------------
+  auto c01 = KOKKOS_LAMBDA(int){} ;
+  typedef Kokkos::Impl::FunctorAnalysis
+            < Kokkos::Impl::FunctorPatternInterface::FOR
+            , Kokkos::RangePolicy< ExecSpace >
+            , decltype( c01 ) >
+    A01 ;
+
+  typedef typename A01::template Reducer< typename ExecSpace::memory_space >
+    R01 ;
+
+  static_assert( std::is_same< typename A01::value_type , void >::value , "" );
+  static_assert( std::is_same< typename A01::pointer_type , void >::value , "" );
+  static_assert( std::is_same< typename A01::reference_type , void >::value , "" );
+  static_assert( std::is_same< typename R01::functor_type , decltype(c01) >::value , "" );
+
+  static_assert( ! A01::has_join_member_function , "" );
+  static_assert( ! A01::has_init_member_function , "" );
+  static_assert( ! A01::has_final_member_function , "" );
+  static_assert( A01::StaticValueSize == 0 , "" );
+  ASSERT_EQ( R01( & c01 ).length() , 0 );
+
+  //------------------------------
+  auto c02 = KOKKOS_LAMBDA(int,double&){} ;
+  typedef Kokkos::Impl::FunctorAnalysis
+    < Kokkos::Impl::FunctorPatternInterface::REDUCE
+    , Kokkos::RangePolicy< ExecSpace >
+    , decltype( c02 ) >
+    A02 ;
+  typedef typename A02::template Reducer< typename ExecSpace::memory_space >
+    R02 ;
+
+  static_assert( std::is_same< typename A02::value_type , double >::value , "" );
+  static_assert( std::is_same< typename A02::pointer_type , double * >::value , "" );
+  static_assert( std::is_same< typename A02::reference_type , double & >::value , "" );
+  static_assert( std::is_same< typename R02::functor_type , decltype(c02) >::value , "" );
+
+  static_assert( ! A02::has_join_member_function , "" );
+  static_assert( ! A02::has_init_member_function , "" );
+  static_assert( ! A02::has_final_member_function , "" );
+  static_assert( A02::StaticValueSize == sizeof(double) , "" );
+  ASSERT_EQ( R02( & c02 ).length() , 1 );
+
+  //------------------------------
+  
+  TestFunctorAnalysis_03 c03 ;
+  typedef Kokkos::Impl::FunctorAnalysis
+    < Kokkos::Impl::FunctorPatternInterface::REDUCE
+    , Kokkos::RangePolicy< ExecSpace >
+    , TestFunctorAnalysis_03 > 
+    A03 ;
+  typedef typename A03::template Reducer< typename ExecSpace::memory_space >
+    R03 ;
+
+  static_assert( std::is_same< typename A03::value_type , TestFunctorAnalysis_03::value_type >::value , "" );
+  static_assert( std::is_same< typename A03::pointer_type , TestFunctorAnalysis_03::value_type * >::value , "" );
+  static_assert( std::is_same< typename A03::reference_type , TestFunctorAnalysis_03::value_type & >::value , "" );
+  static_assert( std::is_same< typename R03::functor_type , TestFunctorAnalysis_03 >::value , "" );
+
+  static_assert( A03::has_join_member_function , "" );
+  static_assert( A03::has_init_member_function , "" );
+  static_assert( ! A03::has_final_member_function , "" );
+  static_assert( A03::StaticValueSize == sizeof(TestFunctorAnalysis_03::value_type) , "" );
+  ASSERT_EQ( R03( & c03 ).length() , 1 );
+
+  //------------------------------
+
+  
+
+}
+
+TEST_F( TEST_CATEGORY , functor_analysis )
+{
+  test_functor_analysis< TEST_EXECSPACE >();
+}
+
+}
+
+/*--------------------------------------------------------------------------*/
+
+#endif /* #ifndef TEST_FUNCTOR_ANALYSIS_HPP */
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestInit.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestInit.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestInit.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestInit.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,76 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cstdio>
+#include <stdexcept>
+#include <sstream>
+#include <iostream>
+
+#include <Kokkos_Core.hpp>
+
+namespace Test {
+TEST_F( TEST_CATEGORY, init )
+{
+   ;
+}
+
+#ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+
+template<class ExecSpace>
+void test_dispatch () {
+  const int repeat = 100;
+  for ( int i = 0; i < repeat; ++i ) {
+    for ( int j = 0; j < repeat; ++j ) {
+      Kokkos::parallel_for( Kokkos::RangePolicy< TEST_EXECSPACE >( 0, j )
+                          , KOKKOS_LAMBDA( int ) {} );
+    }
+  }
+}
+
+TEST_F( TEST_CATEGORY, dispatch )
+{
+  test_dispatch<TEST_EXECSPACE>();
+}
+#endif
+
+}
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestMDRange.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestMDRange.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestMDRange.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestMDRange.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,7 +41,7 @@
 //@HEADER
 */
 
-#include <stdio.h>
+#include <cstdio>
 
 #include <gtest/gtest.h>
 
@@ -1718,4 +1718,19 @@
 
 } // namespace
 
+TEST_F( TEST_CATEGORY , mdrange_for ) {
+  TestMDRange_2D< TEST_EXECSPACE >::test_for2( 100, 100 );
+  TestMDRange_3D< TEST_EXECSPACE >::test_for3( 100, 10, 100 );
+  TestMDRange_4D< TEST_EXECSPACE >::test_for4( 100, 10, 10, 10 );
+  TestMDRange_5D< TEST_EXECSPACE >::test_for5( 100, 10, 10, 10, 5 );
+  TestMDRange_6D< TEST_EXECSPACE >::test_for6( 10, 10, 10, 10, 5, 5 );
+}
+
+#ifndef KOKKOS_ENABLE_CUDA
+TEST_F( TEST_CATEGORY , mdrange_reduce ) {
+  TestMDRange_2D< TEST_EXECSPACE >::test_reduce2( 100, 100 );
+  TestMDRange_3D< TEST_EXECSPACE >::test_reduce3( 100, 10, 100 );
+}
+#endif
+
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestMemoryPool.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestMemoryPool.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestMemoryPool.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestMemoryPool.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -45,776 +45,273 @@
 #ifndef KOKKOS_UNITTEST_MEMPOOL_HPP
 #define KOKKOS_UNITTEST_MEMPOOL_HPP
 
-#include <stdio.h>
+#include <cstdio>
 #include <iostream>
 #include <cmath>
 #include <algorithm>
 
 #include <impl/Kokkos_Timer.hpp>
 
-//#define TESTMEMORYPOOL_PRINT
-//#define TESTMEMORYPOOL_PRINT_STATUS
-
-#define STRIDE 1
-#ifdef KOKKOS_ENABLE_CUDA
-#define STRIDE_ALLOC 32
-#else
-#define STRIDE_ALLOC 1
-#endif
-
 namespace TestMemoryPool {
 
-struct pointer_obj {
-  uint64_t *  ptr;
-
-  KOKKOS_INLINE_FUNCTION
-  pointer_obj() : ptr( 0 ) {}
-};
+template< typename MemSpace = Kokkos::HostSpace >
+void test_host_memory_pool_stats()
+{
+  typedef typename MemSpace::execution_space   Space ;
+  typedef typename Kokkos::MemoryPool< Space > MemPool ;
 
-struct pointer_obj2 {
-  void *  ptr;
-  size_t  size;
+  const size_t MemoryCapacity = 32000 ;
+  const size_t MinBlockSize   =    64 ;
+  const size_t MaxBlockSize   =  1024 ;
+  const size_t SuperBlockSize =  4096 ;
 
-  KOKKOS_INLINE_FUNCTION
-  pointer_obj2() : ptr( 0 ), size( 0 ) {}
-};
+  MemPool pool( MemSpace()
+              , MemoryCapacity
+              , MinBlockSize
+              , MaxBlockSize
+              , SuperBlockSize
+              );
 
-template < typename PointerView, typename Allocator >
-struct allocate_memory {
-  typedef typename PointerView::execution_space  execution_space;
-  typedef typename execution_space::size_type    size_type;
-
-  PointerView  m_pointers;
-  size_t       m_chunk_size;
-  Allocator    m_mempool;
-
-  allocate_memory( PointerView & ptrs, size_t num_ptrs,
-                   size_t cs, Allocator & m )
-    : m_pointers( ptrs ), m_chunk_size( cs ), m_mempool( m )
   {
-    // Initialize the view with the out degree of each vertex.
-    Kokkos::parallel_for( num_ptrs * STRIDE_ALLOC, *this );
-  }
+    typename MemPool::usage_statistics stats ;
 
-  KOKKOS_INLINE_FUNCTION
-  void operator()( size_type i ) const
-  {
-    if ( i % STRIDE_ALLOC == 0 ) {
-      m_pointers[i / STRIDE_ALLOC].ptr =
-        static_cast< uint64_t * >( m_mempool.allocate( m_chunk_size ) );
-    }
+    pool.get_usage_statistics( stats );
+
+    ASSERT_LE( MemoryCapacity , stats.capacity_bytes );
+    ASSERT_LE( MinBlockSize , stats.min_block_bytes );
+    ASSERT_LE( MaxBlockSize , stats.max_block_bytes );
+    ASSERT_LE( SuperBlockSize , stats.superblock_bytes );
   }
-};
 
-template < typename PointerView >
-struct count_invalid_memory {
-  typedef typename PointerView::execution_space  execution_space;
-  typedef typename execution_space::size_type    size_type;
-  typedef uint64_t                               value_type;
+  void * p0064 = pool.allocate(64);
+  void * p0128 = pool.allocate(128);
+  void * p0256 = pool.allocate(256);
+  void * p1024 = pool.allocate(1024);
 
-  PointerView  m_pointers;
-  uint64_t &   m_result;
+  // Aborts because exceeds max block size:
+  // void * p2048 = pool.allocate(2048);
 
-  count_invalid_memory( PointerView & ptrs, size_t num_ptrs, uint64_t & res )
-    : m_pointers( ptrs ), m_result( res )
-  {
-    // Initialize the view with the out degree of each vertex.
-    Kokkos::parallel_reduce( num_ptrs * STRIDE, *this, m_result );
-  }
+  ASSERT_NE( p0064 , (void*) 0 );
+  ASSERT_NE( p0128 , (void*) 0 );
+  ASSERT_NE( p0256 , (void*) 0 );
+  ASSERT_NE( p1024 , (void*) 0 );
 
-  KOKKOS_INLINE_FUNCTION
-  void init( value_type & v ) const
-  { v = 0; }
+  pool.deallocate( p0064 , 64 );
+  pool.deallocate( p0128 , 128 );
+  pool.deallocate( p0256 , 256 );
+  pool.deallocate( p1024 , 1024 );
 
-  KOKKOS_INLINE_FUNCTION
-  void join( volatile value_type & dst, volatile value_type const & src ) const
-  { dst += src; }
+}
 
-  KOKKOS_INLINE_FUNCTION
-  void operator()( size_type i, value_type & r ) const
-  {
-    if ( i % STRIDE == 0 ) {
-      r += ( m_pointers[i / STRIDE].ptr == 0 );
-    }
-  }
-};
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
 
-template < typename PointerView >
-struct fill_memory {
-  typedef typename PointerView::execution_space  execution_space;
-  typedef typename execution_space::size_type    size_type;
+template< class DeviceType >
+struct TestMemoryPool_Functor {
 
-  PointerView m_pointers;
+  typedef Kokkos::View< uintptr_t * , DeviceType >         ptrs_type ;
+  typedef Kokkos::MemoryPool< DeviceType > pool_type ;
 
-  fill_memory( PointerView & ptrs, size_t num_ptrs ) : m_pointers( ptrs )
-  {
-    // Initialize the view with the out degree of each vertex.
-    Kokkos::parallel_for( num_ptrs * STRIDE, *this );
-  }
+  pool_type pool ;
+  ptrs_type ptrs ;
 
-  KOKKOS_INLINE_FUNCTION
-  void operator()( size_type i ) const
-  {
-    if ( i % STRIDE == 0 ) {
-      *m_pointers[i / STRIDE].ptr = i / STRIDE;
-    }
-  }
-};
+  TestMemoryPool_Functor( const pool_type & arg_pool , size_t n )
+    : pool( arg_pool )
+    , ptrs( "ptrs" , n )
+    {}
 
-template < typename PointerView >
-struct sum_memory {
-  typedef typename PointerView::execution_space  execution_space;
-  typedef typename execution_space::size_type    size_type;
-  typedef uint64_t                               value_type;
+  // Specify reduction argument value_type to avoid
+  // confusion with tag-dispatch.
 
-  PointerView  m_pointers;
-  uint64_t &   m_result;
+  using value_type = long ;
 
-  sum_memory( PointerView & ptrs, size_t num_ptrs, uint64_t & res )
-    : m_pointers( ptrs ), m_result( res )
-  {
-    // Initialize the view with the out degree of each vertex.
-    Kokkos::parallel_reduce( num_ptrs * STRIDE, *this, m_result );
-  }
+  struct TagAlloc {};
 
   KOKKOS_INLINE_FUNCTION
-  void init( value_type & v ) const
-  { v = 0; }
+  void operator()( TagAlloc , int i , long & update ) const noexcept
+    {
+      unsigned alloc_size = 32 * ( 1 + ( i % 5 ));
+      ptrs(i) = (uintptr_t)  pool.allocate( alloc_size );
+      if ( ptrs(i) ) { ++update ; }
+    }
 
-  KOKKOS_INLINE_FUNCTION
-  void join( volatile value_type & dst, volatile value_type const & src ) const
-  { dst += src; }
+  struct TagDealloc {};
 
   KOKKOS_INLINE_FUNCTION
-  void operator()( size_type i, value_type & r ) const
-  {
-    if ( i % STRIDE == 0 ) {
-      r += *m_pointers[i / STRIDE].ptr;
+  void operator()( TagDealloc , int i , long & update ) const noexcept
+    {
+      if ( ptrs(i) && ( 0 == i % 3 ) ) {
+        unsigned alloc_size = 32 * ( 1 + ( i % 5 ));
+        pool.deallocate( (void*) ptrs(i) , alloc_size );
+        ptrs(i) = 0 ;
+        ++update ;
+      }
     }
-  }
-};
 
-template < typename PointerView, typename Allocator >
-struct deallocate_memory {
-  typedef typename PointerView::execution_space  execution_space;
-  typedef typename execution_space::size_type    size_type;
-
-  PointerView  m_pointers;
-  size_t       m_chunk_size;
-  Allocator    m_mempool;
-
-  deallocate_memory( PointerView & ptrs, size_t num_ptrs,
-                     size_t cs, Allocator & m )
-    : m_pointers( ptrs ), m_chunk_size( cs ), m_mempool( m )
-  {
-    // Initialize the view with the out degree of each vertex.
-    Kokkos::parallel_for( num_ptrs * STRIDE, *this );
-  }
+  struct TagRealloc {};
 
   KOKKOS_INLINE_FUNCTION
-  void operator()( size_type i ) const
-  {
-    if ( i % STRIDE == 0 ) {
-      m_mempool.deallocate( m_pointers[i / STRIDE].ptr, m_chunk_size );
+  void operator()( TagRealloc , int i , long & update ) const noexcept
+    {
+      if ( 0 == ptrs(i) ) {
+        unsigned alloc_size = 32 * ( 1 + ( i % 5 ));
+        ptrs(i) = (uintptr_t)  pool.allocate( alloc_size );
+        if ( ptrs(i) ) { ++update ; }
+      }
     }
-  }
-};
 
-template < typename WorkView, typename PointerView, typename ScalarView,
-           typename Allocator >
-struct allocate_deallocate_memory {
-  typedef typename WorkView::execution_space   execution_space;
-  typedef typename execution_space::size_type  size_type;
-
-  WorkView     m_work;
-  PointerView  m_pointers;
-  ScalarView   m_ptrs_front;
-  ScalarView   m_ptrs_back;
-  Allocator    m_mempool;
-
-  allocate_deallocate_memory( WorkView & w, size_t work_size, PointerView & p,
-                              ScalarView pf, ScalarView pb, Allocator & m )
-    : m_work( w ), m_pointers( p ), m_ptrs_front( pf ), m_ptrs_back( pb ),
-      m_mempool( m )
-  {
-    // Initialize the view with the out degree of each vertex.
-    Kokkos::parallel_for( work_size * STRIDE_ALLOC, *this );
-  }
+  struct TagMixItUp {};
 
   KOKKOS_INLINE_FUNCTION
-  void operator()( size_type i ) const
-  {
-    if ( i % STRIDE_ALLOC == 0 ) {
-      unsigned my_work = m_work[i / STRIDE_ALLOC];
+  void operator()( TagMixItUp , int i , long & update ) const noexcept
+    {
+      if ( ptrs(i) && ( 0 == i % 3 ) ) {
 
-      if ( ( my_work & 1 ) == 0 ) {
-        // Allocation.
-        size_t pos = Kokkos::atomic_fetch_add( &m_ptrs_back(), 1 );
-        size_t alloc_size = my_work >> 1;
-        m_pointers[pos].ptr = m_mempool.allocate( alloc_size );
-        m_pointers[pos].size = alloc_size;
-      }
-      else {
-        // Deallocation.
-        size_t pos = Kokkos::atomic_fetch_add( &m_ptrs_front(), 1 );
-        m_mempool.deallocate( m_pointers[pos].ptr, m_pointers[pos].size );
-      }
-    }
-  }
-};
+        unsigned alloc_size = 32 * ( 1 + ( i % 5 ));
 
-#define PRECISION 6
-#define SHIFTW 24
-#define SHIFTW2 12
+        pool.deallocate( (void*) ptrs(i) , alloc_size );
 
-template < typename F >
-void print_results( const std::string & text, F elapsed_time )
-{
-  std::cout << std::setw( SHIFTW ) << text << std::setw( SHIFTW2 )
-            << std::fixed << std::setprecision( PRECISION ) << elapsed_time
-            << std::endl;
-}
+        ptrs(i) = (uintptr_t)  pool.allocate( alloc_size );
 
-template < typename F, typename T >
-void print_results( const std::string & text, unsigned long long width,
-                    F elapsed_time, T result )
-{
-  std::cout << std::setw( SHIFTW ) << text << std::setw( SHIFTW2 )
-            << std::fixed << std::setprecision( PRECISION ) << elapsed_time
-            << "     " << std::setw( width ) << result << std::endl;
-}
+        if ( ptrs(i) ) { ++update ; }
+      }
+    }
+};
 
-template < typename F >
-void print_results( const std::string & text, unsigned long long width,
-                    F elapsed_time, const std::string & result )
+template< class PoolType >
+void print_memory_pool_stats
+  ( typename PoolType::usage_statistics const & stats )
 {
-  std::cout << std::setw( SHIFTW ) << text << std::setw( SHIFTW2 )
-            << std::fixed << std::setprecision( PRECISION ) << elapsed_time
-            << "     " << std::setw( width ) << result << std::endl;
+  std::cout << "MemoryPool {" << std::endl
+            << "  bytes capacity = " << stats.capacity_bytes << std::endl
+            << "  bytes used     = " << stats.consumed_bytes << std::endl
+            << "  bytes reserved = " << stats.reserved_bytes << std::endl
+            << "  bytes free     = " << ( stats.capacity_bytes -
+               ( stats.consumed_bytes + stats.reserved_bytes ) ) << std::endl
+            << "  alloc used     = " << stats.consumed_blocks << std::endl
+            << "  alloc reserved = " << stats.reserved_blocks << std::endl
+            << "  super used     = " << stats.consumed_superblocks << std::endl
+            << "  super reserved = " << ( stats.capacity_superblocks -
+                                    stats.consumed_superblocks ) << std::endl
+            << "}" << std::endl ;
 }
 
-// This test slams allocation and deallocation in a worse than real-world usage
-// scenario to see how bad the thread-safety really is by having a loop where
-// all threads allocate and a subsequent loop where all threads deallocate.
-// All of the allocation requests are for equal-sized chunks that are the base
-// chunk size of the memory pool.  It also tests initialization of the memory
-// pool and breaking large chunks into smaller chunks to fulfill allocation
-// requests.  It verifies that MemoryPool(), allocate(), and deallocate() work
-// correctly.
-template < class Device >
-bool test_mempool( size_t chunk_size, size_t total_size )
+template< class DeviceType >
+void test_memory_pool_v2( const bool print_statistics
+                        , const bool print_superblocks )
 {
-  typedef typename Device::execution_space                 execution_space;
-  typedef typename Device::memory_space                    memory_space;
-  typedef Device                                           device_type;
-  typedef Kokkos::View< pointer_obj *, device_type >       pointer_view;
-  typedef Kokkos::Experimental::MemoryPool< device_type >  pool_memory_space;
-
-  uint64_t result = 0;
-  size_t num_chunks = total_size / chunk_size;
-  bool return_val = true;
-
-  pointer_view pointers( "pointers", num_chunks );
-
-#ifdef TESTMEMORYPOOL_PRINT
-  std::cout << "*** test_mempool() ***" << std::endl
-            << std::setw( SHIFTW ) << "chunk_size: " << std::setw( 12 )
-            << chunk_size << std::endl
-            << std::setw( SHIFTW ) << "total_size: " << std::setw( 12 )
-            << total_size << std::endl
-            << std::setw( SHIFTW ) << "num_chunks: " << std::setw( 12 )
-            << num_chunks << std::endl;
+  typedef typename DeviceType::memory_space     memory_space ;
+  typedef typename DeviceType::execution_space  execution_space ;
+  typedef Kokkos::MemoryPool< DeviceType > pool_type ;
+  typedef TestMemoryPool_Functor< DeviceType > functor_type ;
 
-  double elapsed_time = 0;
-  Kokkos::Timer timer;
-#endif
+  typedef typename functor_type::TagAlloc   TagAlloc ;
+  typedef typename functor_type::TagDealloc TagDealloc ;
+  typedef typename functor_type::TagRealloc TagRealloc ;
+  typedef typename functor_type::TagMixItUp TagMixItUp ;
 
-  pool_memory_space mempool( memory_space(), total_size * 1.2, 20 );
+  const size_t    total_alloc_size = 10000000 ;
+  const unsigned  min_block_size   = 64 ;
+  const unsigned  max_block_size   = 256 ;
+  const long      nfill            = 70000 ;
 
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "initialize mempool: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
-  mempool.print_status();
-#endif
-  timer.reset();
-#endif
+  for ( uint32_t k = 0 , min_superblock_size = 10000 ;
+        k < 3 ; ++k , min_superblock_size *= 10 ) {
 
-  {
-    allocate_memory< pointer_view, pool_memory_space >
-      am( pointers, num_chunks, chunk_size, mempool );
-  }
-
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "allocate chunks: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
-  mempool.print_status();
-#endif
-  timer.reset();
-#endif
+    typename pool_type::usage_statistics stats ;
 
-  {
-    count_invalid_memory< pointer_view > sm( pointers, num_chunks, result );
-  }
+    pool_type pool( memory_space()
+                  , total_alloc_size
+                  , min_block_size
+                  , max_block_size
+                  , min_superblock_size );
 
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "invalid chunks: ", 16, elapsed_time, result );
-  timer.reset();
-#endif
+    functor_type functor(pool,nfill);
 
-  {
-    fill_memory< pointer_view > fm( pointers, num_chunks );
-  }
+    long result = 0 ;
+    long ndel  = 0 ;
 
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "fill chunks: ", elapsed_time );
-  timer.reset();
-#endif
+    Kokkos::parallel_reduce
+      ( Kokkos::RangePolicy< execution_space , TagAlloc >(0,nfill)
+      , functor
+      , result
+      );
 
-  {
-    sum_memory< pointer_view > sm( pointers, num_chunks, result );
-  }
+    pool.get_usage_statistics( stats );
 
-  execution_space::fence();
+    const int fill_error = ( nfill != result ) ||
+                           ( nfill != long(stats.consumed_blocks) );
 
-#ifdef TESTMEMORYPOOL_PRINT
-  elapsed_time = timer.seconds();
-  print_results( "sum chunks: ", 16, elapsed_time, result );
-#endif
+    if ( fill_error || print_statistics ) print_memory_pool_stats< pool_type >( stats );
+    if ( fill_error || print_superblocks ) pool.print_state( std::cout );
 
-  if ( result != ( num_chunks * ( num_chunks - 1 ) ) / 2 ) {
-    std::cerr << "Invalid sum value in memory." << std::endl;
-    return_val = false;
-  }
+    ASSERT_EQ( nfill , result );
+    ASSERT_EQ( nfill , long(stats.consumed_blocks) );
 
-#ifdef TESTMEMORYPOOL_PRINT
-  timer.reset();
-#endif
+    Kokkos::parallel_reduce
+      ( Kokkos::RangePolicy< execution_space , TagDealloc >(0,nfill)
+      , functor
+      , ndel
+      );
 
-  {
-    deallocate_memory< pointer_view, pool_memory_space >
-      dm( pointers, num_chunks, chunk_size, mempool );
-  }
+    pool.get_usage_statistics( stats );
 
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "deallocate chunks: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
-  mempool.print_status();
-#endif
-  timer.reset();
-#endif
+    const int del_error = ( nfill - ndel ) != long(stats.consumed_blocks);
 
-  {
-    allocate_memory< pointer_view, pool_memory_space >
-      am( pointers, num_chunks, chunk_size, mempool );
-  }
+    if ( del_error || print_statistics ) print_memory_pool_stats< pool_type >( stats );
+    if ( del_error || print_superblocks ) pool.print_state( std::cout );
 
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "allocate chunks: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
-  mempool.print_status();
-#endif
-  timer.reset();
-#endif
+    ASSERT_EQ( ( nfill - ndel ) , long(stats.consumed_blocks) );
 
-  {
-    count_invalid_memory< pointer_view > sm( pointers, num_chunks, result );
-  }
+    Kokkos::parallel_reduce
+      ( Kokkos::RangePolicy< execution_space , TagRealloc >(0,nfill)
+      , functor
+      , result
+      );
 
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "invalid chunks: ", 16, elapsed_time, result );
-  timer.reset();
-#endif
+    pool.get_usage_statistics( stats );
 
-  {
-    fill_memory< pointer_view > fm( pointers, num_chunks );
-  }
+    const int refill_error = ( ndel != result ) ||
+                             ( nfill != long(stats.consumed_blocks) );
 
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "fill chunks: ", elapsed_time );
-  timer.reset();
-#endif
+    if ( refill_error || print_statistics ) print_memory_pool_stats< pool_type >( stats );
+    if ( refill_error || print_superblocks ) pool.print_state( std::cout );
 
-  {
-    sum_memory< pointer_view > sm( pointers, num_chunks, result );
-  }
+    ASSERT_EQ( ndel , result );
+    ASSERT_EQ( nfill , long(stats.consumed_blocks) );
 
-  execution_space::fence();
+    Kokkos::parallel_reduce
+      ( Kokkos::RangePolicy< execution_space , TagMixItUp >(0,nfill)
+      , functor
+      , result
+      );
 
-#ifdef TESTMEMORYPOOL_PRINT
-  elapsed_time = timer.seconds();
-  print_results( "sum chunks: ", 16, elapsed_time, result );
-#endif
+    pool.get_usage_statistics( stats );
 
-  if ( result != ( num_chunks * ( num_chunks - 1 ) ) / 2 ) {
-    std::cerr << "Invalid sum value in memory." << std::endl;
-    return_val = false;
-  }
+    const int mix_error = ( ndel != result ) ||
+                          ( nfill != long(stats.consumed_blocks) );
 
-#ifdef TESTMEMORYPOOL_PRINT
-  timer.reset();
-#endif
+    if ( mix_error || print_statistics ) print_memory_pool_stats< pool_type >( stats );
+    if ( mix_error || print_superblocks ) pool.print_state( std::cout );
 
-  {
-    deallocate_memory< pointer_view, pool_memory_space >
-      dm( pointers, num_chunks, chunk_size, mempool );
+    ASSERT_EQ( ndel , result );
+    ASSERT_EQ( nfill , long(stats.consumed_blocks) );
   }
-
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "deallocate chunks: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
-  mempool.print_status();
-#endif
-#endif
-
-  return return_val;
 }
 
-template < typename T >
-T smallest_power2_ge( T val )
-{
-  // Find the most significant nonzero bit.
-  int first_nonzero_bit = Kokkos::Impl::bit_scan_reverse( val );
-
-  // If val is an integral power of 2, ceil( log2( val ) ) is equal to the
-  // most significant nonzero bit.  Otherwise, you need to add 1.
-  int lg2_size = first_nonzero_bit +
-                 !Kokkos::Impl::is_integral_power_of_two( val );
-
-  return T( 1 ) << T( lg2_size );
-}
-
-// This test makes allocation requests for multiple sizes and interleaves
-// allocation and deallocation.
-//
-// There are 3 phases.  The first phase does only allocations to build up a
-// working state for the allocator.  The second phase interleaves allocations
-// and deletions.  The third phase does only deallocations to undo all the
-// allocations from the first phase.  By building first to a working state,
-// allocations and deallocations can happen in any order for the second phase.
-// Each phase performs on multiple chunk sizes.
-template < class Device >
-void test_mempool2( unsigned base_chunk_size, size_t num_chunk_sizes,
-                    size_t phase1_size, size_t phase2_size )
-{
-#ifdef TESTMEMORYPOOL_PRINT
-  typedef typename Device::execution_space                 execution_space;
-#endif
-  typedef typename Device::memory_space                    memory_space;
-  typedef Device                                           device_type;
-  typedef Kokkos::View< unsigned *, device_type >          work_view;
-  typedef Kokkos::View< size_t, device_type >              scalar_view;
-  typedef Kokkos::View< pointer_obj2 *, device_type >      pointer_view;
-  typedef Kokkos::Experimental::MemoryPool< device_type >  pool_memory_space;
-
-  enum {
-    MIN_CHUNK_SIZE      = 64,
-    MIN_BASE_CHUNK_SIZE = MIN_CHUNK_SIZE / 2 + 1
-  };
-
-  // Make sure the base chunk size is at least MIN_BASE_CHUNK_SIZE bytes, so
-  // all the different chunk sizes translate to different block sizes for the
-  // allocator.
-  if ( base_chunk_size < MIN_BASE_CHUNK_SIZE ) {
-    base_chunk_size = MIN_BASE_CHUNK_SIZE;
-  }
-
-  // Get the smallest power of 2 >= the base chunk size.  The size must be
-  // >= MIN_CHUNK_SIZE, though.
-  unsigned ceil_base_chunk_size = smallest_power2_ge( base_chunk_size );
-  if ( ceil_base_chunk_size < MIN_CHUNK_SIZE ) {
-    ceil_base_chunk_size = MIN_CHUNK_SIZE;
-  }
-
-  // Make sure the phase 1 size is multiples of num_chunk_sizes.
-  phase1_size = ( ( phase1_size + num_chunk_sizes - 1 ) / num_chunk_sizes ) *
-                num_chunk_sizes;
-
-  // Make sure the phase 2 size is multiples of ( 2 * num_chunk_sizes ).
-  phase2_size =
-    ( ( phase2_size + 2 * num_chunk_sizes - 1 ) / ( 2 * num_chunk_sizes ) ) *
-    2 * num_chunk_sizes;
-
-  // The phase2 size must be <= twice the phase1 size so that deallocations
-  // can't happen before allocations.
-  if ( phase2_size > 2 * phase1_size ) phase2_size = 2 * phase1_size;
-
-  size_t phase3_size = phase1_size;
-  size_t half_phase2_size = phase2_size / 2;
-
-  // Each entry in the work views has the following format.  The least
-  // significant bit indicates allocation (0) vs. deallocation (1).  For
-  // allocation, the other bits indicate the desired allocation size.
-
-  // Initialize the phase 1 work view with an equal number of allocations for
-  // each chunk size.
-  work_view phase1_work( "Phase 1 Work", phase1_size );
-  typename work_view::HostMirror host_phase1_work =
-    create_mirror_view( phase1_work );
-
-  size_t inner_size = phase1_size / num_chunk_sizes;
-  unsigned chunk_size = base_chunk_size;
-
-  for ( size_t i = 0; i < num_chunk_sizes; ++i ) {
-    for ( size_t j = 0; j < inner_size; ++j ) {
-      host_phase1_work[i * inner_size + j] = chunk_size << 1;
-    }
-
-    chunk_size *= 2;
-  }
-
-  std::random_shuffle( host_phase1_work.ptr_on_device(),
-                       host_phase1_work.ptr_on_device() + phase1_size );
-
-  deep_copy( phase1_work, host_phase1_work );
-
-  // Initialize the phase 2 work view with half allocations and half
-  // deallocations with an equal number of allocations for each chunk size.
-  work_view phase2_work( "Phase 2 Work", phase2_size );
-  typename work_view::HostMirror host_phase2_work =
-    create_mirror_view( phase2_work );
-
-  inner_size = half_phase2_size / num_chunk_sizes;
-  chunk_size = base_chunk_size;
-
-  for ( size_t i = 0; i < num_chunk_sizes; ++i ) {
-    for ( size_t j = 0; j < inner_size; ++j ) {
-      host_phase2_work[i * inner_size + j] = chunk_size << 1;
-    }
-
-    chunk_size *= 2;
-  }
-
-  for ( size_t i = half_phase2_size; i < phase2_size; ++i ) {
-    host_phase2_work[i] = 1;
-  }
-
-  std::random_shuffle( host_phase2_work.ptr_on_device(),
-                       host_phase2_work.ptr_on_device() + phase2_size );
-
-  deep_copy( phase2_work, host_phase2_work );
-
-  // Initialize the phase 3 work view with all deallocations.
-  work_view phase3_work( "Phase 3 Work", phase3_size );
-  typename work_view::HostMirror host_phase3_work =
-    create_mirror_view( phase3_work );
-
-  inner_size = phase3_size / num_chunk_sizes;
-
-  for ( size_t i = 0; i < phase3_size; ++i ) host_phase3_work[i] = 1;
-
-  deep_copy( phase3_work, host_phase3_work );
-
-  // Calculate the amount of memory needed for the allocator.  We need to know
-  // the number of superblocks required for each chunk size and use that to
-  // calculate the amount of memory for each chunk size.
-  size_t lg_sb_size = 18;
-  size_t sb_size = 1 << lg_sb_size;
-  size_t total_size = 0;
-  size_t allocs_per_size = phase1_size / num_chunk_sizes +
-                           half_phase2_size / num_chunk_sizes;
-
-  chunk_size = ceil_base_chunk_size;
-  for ( size_t i = 0; i < num_chunk_sizes; ++i ) {
-    size_t my_size = allocs_per_size * chunk_size;
-    total_size += ( my_size + sb_size - 1 ) / sb_size * sb_size;
-    chunk_size *= 2;
-  }
-
-  // Declare the queue to hold the records for allocated memory.  An allocation
-  // adds a record to the back of the queue, and a deallocation removes a
-  // record from the front of the queue.
-  size_t num_allocations = phase1_size + half_phase2_size;
-  scalar_view ptrs_front( "Pointers front" );
-  scalar_view ptrs_back( "Pointers back" );
-
-  pointer_view pointers( "pointers", num_allocations );
-
-#ifdef TESTMEMORYPOOL_PRINT
-  printf( "\n*** test_mempool2() ***\n" );
-  printf( "       num_chunk_sizes: %12zu\n", num_chunk_sizes );
-  printf( "       base_chunk_size: %12u\n", base_chunk_size );
-  printf( "  ceil_base_chunk_size: %12u\n", ceil_base_chunk_size );
-  printf( "           phase1_size: %12zu\n", phase1_size );
-  printf( "           phase2_size: %12zu\n", phase2_size );
-  printf( "           phase3_size: %12zu\n", phase3_size );
-  printf( "       allocs_per_size: %12zu\n", allocs_per_size );
-  printf( "       num_allocations: %12zu\n", num_allocations );
-  printf( "            total_size: %12zu\n", total_size );
-  fflush( stdout );
-
-  double elapsed_time = 0;
-  Kokkos::Timer timer;
-#endif
-
-  pool_memory_space mempool( memory_space(), total_size * 1.2, lg_sb_size );
-
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "initialize mempool: ", elapsed_time );
-
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
-  mempool.print_status();
-#endif
-
-  timer.reset();
-#endif
-
-  {
-    allocate_deallocate_memory< work_view, pointer_view, scalar_view,
-                                pool_memory_space >
-      adm( phase1_work, phase1_size, pointers, ptrs_front, ptrs_back, mempool );
-  }
-
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "phase1: ", elapsed_time );
-
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
-  mempool.print_status();
-#endif
-
-  timer.reset();
-#endif
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
 
-  {
-    allocate_deallocate_memory< work_view, pointer_view, scalar_view,
-                                pool_memory_space >
-      adm( phase2_work, phase2_size, pointers, ptrs_front, ptrs_back, mempool );
-  }
+} // namespace TestMemoryPool {
 
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "phase2: ", elapsed_time );
+namespace Test {
 
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
-  mempool.print_status();
-#endif
-
-  timer.reset();
-#endif
-
-  {
-    allocate_deallocate_memory< work_view, pointer_view, scalar_view,
-                                pool_memory_space >
-      adm( phase3_work, phase3_size, pointers, ptrs_front, ptrs_back, mempool );
-  }
-
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "phase3: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
-  mempool.print_status();
-#endif
-#endif
-}
-
-// Tests for correct behavior when the allocator is out of memory.
-template < class Device >
-void test_memory_exhaustion()
+TEST_F( TEST_CATEGORY, memory_pool )
 {
-#ifdef TESTMEMORYPOOL_PRINT
-  typedef typename Device::execution_space                 execution_space;
-#endif
-  typedef typename Device::memory_space                    memory_space;
-  typedef Device                                           device_type;
-  typedef Kokkos::View< pointer_obj *, device_type >       pointer_view;
-  typedef Kokkos::Experimental::MemoryPool< device_type >  pool_memory_space;
-
-  // The allocator will have a single superblock, and allocations will all be
-  // of the same chunk size.  The allocation loop will attempt to allocate
-  // twice the number of chunks as are available in the allocator.  The
-  // deallocation loop will only free the successfully allocated chunks.
-
-  size_t chunk_size = 128;
-  size_t num_chunks = 128;
-  size_t half_num_chunks = num_chunks / 2;
-  size_t superblock_size = chunk_size * half_num_chunks;
-  size_t lg_superblock_size =
-    Kokkos::Impl::integral_power_of_two( superblock_size );
-
-  pointer_view pointers( "pointers", num_chunks );
-
-#ifdef TESTMEMORYPOOL_PRINT
-  std::cout << "\n*** test_memory_exhaustion() ***" << std::endl;
-
-  double elapsed_time = 0;
-  Kokkos::Timer timer;
-#endif
-
-  pool_memory_space mempool( memory_space(), superblock_size,
-                             lg_superblock_size );
-
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "initialize mempool: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
-  mempool.print_status();
-#endif
-  timer.reset();
-#endif
-
-  {
-    allocate_memory< pointer_view, pool_memory_space >
-      am( pointers, num_chunks, chunk_size, mempool );
-  }
-
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "allocate chunks: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
-  mempool.print_status();
-#endif
-  timer.reset();
-#endif
-
-  {
-    // In parallel, the allocations that succeeded were not put contiguously
-    // into the pointers View.  The whole View can still be looped over and
-    // have deallocate called because deallocate will just do nothing for NULL
-    // pointers.
-    deallocate_memory< pointer_view, pool_memory_space >
-      dm( pointers, num_chunks, chunk_size, mempool );
-  }
-
-#ifdef TESTMEMORYPOOL_PRINT
-  execution_space::fence();
-  elapsed_time = timer.seconds();
-  print_results( "deallocate chunks: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
-  mempool.print_status();
-#endif
-#endif
+  TestMemoryPool::test_host_memory_pool_stats<>();
+  TestMemoryPool::test_memory_pool_v2< TEST_EXECSPACE >(false,false);
 }
-
 }
 
-#undef TESTMEMORYPOOL_PRINT
-#undef TESTMEMORYPOOL_PRINT_STATUS
-#undef STRIDE
-#undef STRIDE_ALLOC
-
 #endif
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -48,6 +48,7 @@
 #include <sstream>
 #include <iostream>
 
+namespace Test {
 struct SomeTag {};
 
 template< class ExecutionSpace >
@@ -526,3 +527,11 @@
     test_run_time_parameters_type< Kokkos::TeamPolicy<Kokkos::Schedule<Kokkos::Dynamic>, Kokkos::IndexType<long>, ExecutionSpace, SomeTag > >();
   }
 };
+
+TEST_F( TEST_CATEGORY, policy_construction )
+{
+   TestRangePolicyConstruction< TEST_EXECSPACE >();
+   TestTeamPolicyConstruction< TEST_EXECSPACE >();
+}
+
+}
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestRange.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestRange.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestRange.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestRange.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,7 +41,7 @@
 //@HEADER
 */
 
-#include <stdio.h>
+#include <cstdio>
 
 #include <Kokkos_Core.hpp>
 
@@ -61,37 +61,37 @@
   struct ResetTag {};
   struct VerifyResetTag {};
 
-  TestRange( const size_t N )
-    : m_flags( Kokkos::ViewAllocateWithoutInitializing( "flags" ), N )
+  int N; 
+  TestRange( const size_t N_ )
+    : m_flags( Kokkos::ViewAllocateWithoutInitializing( "flags" ), N_ ), N(N_)
     {}
 
-  static void test_for( const size_t N )
+  void test_for()
   {
-    TestRange functor( N );
 
-    typename view_type::HostMirror host_flags = Kokkos::create_mirror_view( functor.m_flags );
+    typename view_type::HostMirror host_flags = Kokkos::create_mirror_view( m_flags );
 
-    Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), functor );
-    Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType, VerifyInitTag >( 0, N ), functor );
+    Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), *this );
+    Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType, VerifyInitTag >( 0, N ), *this );
 
-    Kokkos::deep_copy( host_flags, functor.m_flags );
+    Kokkos::deep_copy( host_flags, m_flags );
 
-    size_t error_count = 0;
-    for ( size_t i = 0; i < N; ++i ) {
+    int error_count = 0;
+    for ( int i = 0; i < N; ++i ) {
       if ( int( i ) != host_flags( i ) ) ++error_count;
     }
-    ASSERT_EQ( error_count, size_t( 0 ) );
+    ASSERT_EQ( error_count, int( 0 ) );
 
-    Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType, ResetTag >( 0, N ), functor );
-    Kokkos::parallel_for( std::string( "TestKernelFor" ), Kokkos::RangePolicy< ExecSpace, ScheduleType, VerifyResetTag >( 0, N ), functor );
+    Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType, ResetTag >( 0, N ), *this );
+    Kokkos::parallel_for( std::string( "TestKernelFor" ), Kokkos::RangePolicy< ExecSpace, ScheduleType, VerifyResetTag >( 0, N ), *this );
 
-    Kokkos::deep_copy( host_flags, functor.m_flags );
+    Kokkos::deep_copy( host_flags, m_flags );
 
     error_count = 0;
-    for ( size_t i = 0; i < N; ++i ) {
+    for ( int i = 0; i < N; ++i ) {
       if ( int( 2 * i ) != host_flags( i ) ) ++error_count;
     }
-    ASSERT_EQ( error_count, size_t( 0 ) );
+    ASSERT_EQ( error_count, int( 0 ) );
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -123,18 +123,17 @@
 
   struct OffsetTag {};
 
-  static void test_reduce( const size_t N )
+  void test_reduce( )
   {
-    TestRange functor( N );
     int total = 0;
 
-    Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), functor );
+    Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), *this );
 
-    Kokkos::parallel_reduce( "TestKernelReduce", Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), functor, total );
+    Kokkos::parallel_reduce( "TestKernelReduce", Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), *this, total );
     // sum( 0 .. N-1 )
     ASSERT_EQ( size_t( ( N - 1 ) * ( N ) / 2 ), size_t( total ) );
 
-    Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace, ScheduleType, OffsetTag>( 0, N ), functor, total );
+    Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace, ScheduleType, OffsetTag>( 0, N ), *this, total );
     // sum( 1 .. N )
     ASSERT_EQ( size_t( ( N ) * ( N + 1 ) / 2 ), size_t( total ) );
   }
@@ -149,13 +148,12 @@
 
   //----------------------------------------
 
-  static void test_scan( const size_t N )
+  void test_scan( )
   {
-    TestRange functor( N );
 
-    Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), functor );
+    Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), *this );
 
-    Kokkos::parallel_scan( "TestKernelScan", Kokkos::RangePolicy< ExecSpace, ScheduleType, OffsetTag>( 0, N ), functor );
+    Kokkos::parallel_scan( "TestKernelScan", Kokkos::RangePolicy< ExecSpace, ScheduleType, OffsetTag>( 0, N ), *this );
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -170,15 +168,17 @@
     }
   }
 
-  static void test_dynamic_policy( const size_t N )
+  void test_dynamic_policy()
   {
-    typedef Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> > policy_t;
+#if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) 
+   #if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
+     typedef Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> > policy_t;
 
     {
       Kokkos::View< size_t*, ExecSpace, Kokkos::MemoryTraits<Kokkos::Atomic> > count( "Count", ExecSpace::concurrency() );
       Kokkos::View< int*, ExecSpace > a( "A", N );
 
-      Kokkos::parallel_for( policy_t( 0, N ), KOKKOS_LAMBDA ( const typename policy_t::member_type& i ) {
+      Kokkos::parallel_for( policy_t( 0, N ), KOKKOS_LAMBDA ( const int& i ) {
         for ( int k = 0; k < ( i < N / 2 ? 1 : 10000 ); k++ ) {
           a( i )++;
         }
@@ -186,12 +186,12 @@
       });
 
       int error = 0;
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), KOKKOS_LAMBDA( const typename policy_t::member_type & i, int & lsum ) {
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), KOKKOS_LAMBDA( const int & i, int & lsum ) {
         lsum += ( a( i ) != ( i < N / 2 ? 1 : 10000 ) );
       }, error );
       ASSERT_EQ( error, 0 );
 
-      if ( ( ExecSpace::concurrency() > (int) 1 ) && ( N > static_cast<size_t>( 4 * ExecSpace::concurrency() ) ) ) {
+      if ( ( ExecSpace::concurrency() > (int) 1 ) && ( N > static_cast<int>( 4 * ExecSpace::concurrency() ) ) ) {
         size_t min = N;
         size_t max = 0;
         for ( int t = 0; t < ExecSpace::concurrency(); t++ ) {
@@ -211,7 +211,7 @@
       Kokkos::View< int*, ExecSpace> a( "A", N );
 
       int sum = 0;
-      Kokkos::parallel_reduce( policy_t( 0, N ), KOKKOS_LAMBDA( const typename policy_t::member_type & i, int & lsum ) {
+      Kokkos::parallel_reduce( policy_t( 0, N ), KOKKOS_LAMBDA( const int & i, int & lsum ) {
         for ( int k = 0; k < ( i < N / 2 ? 1 : 10000 ); k++ ) {
           a( i )++;
         }
@@ -221,12 +221,12 @@
       ASSERT_EQ( sum, N );
 
       int error = 0;
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), KOKKOS_LAMBDA( const typename policy_t::member_type & i, int & lsum ) {
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), KOKKOS_LAMBDA( const int & i, int & lsum ) {
         lsum += ( a( i ) != ( i < N / 2 ? 1 : 10000 ) );
       }, error );
       ASSERT_EQ( error, 0 );
 
-      if ( ( ExecSpace::concurrency() > (int) 1 ) && ( N > static_cast<size_t>( 4 * ExecSpace::concurrency() ) ) ) {
+      if ( ( ExecSpace::concurrency() > (int) 1 ) && ( N > static_cast<int>( 4 * ExecSpace::concurrency() ) ) ) {
         size_t min = N;
         size_t max = 0;
         for ( int t = 0; t < ExecSpace::concurrency(); t++ ) {
@@ -240,9 +240,57 @@
         //}
       }
     }
+#endif
+#endif
   }
 };
 
 } // namespace
 
+TEST_F( TEST_CATEGORY, range_for )
+{
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(0); f.test_for(); }
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(0); f.test_for(); }
+
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(2); f.test_for(); }
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(3); f.test_for(); }
+
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(1000); f.test_for(); }
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(1001); f.test_for(); }
+}
+
+TEST_F( TEST_CATEGORY, range_reduce )
+{
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(0); f.test_reduce(); }
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(0); f.test_reduce(); }
+
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(2); f.test_reduce(); }
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(3); f.test_reduce(); }
+
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(1000); f.test_reduce(); }
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(1001); f.test_reduce(); }
+}
+
+#ifndef KOKKOS_ENABLE_OPENMPTARGET 
+TEST_F( TEST_CATEGORY, range_scan )
+{
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(0); f.test_scan(); }
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(0); f.test_scan(); }
+#ifndef KOKKOS_ENABLE_CUDA
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(0); f.test_dynamic_policy(); }
+#endif
+
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(2); f.test_scan(); }
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(3); f.test_scan(); }
+#ifndef KOKKOS_ENABLE_CUDA
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(3); f.test_dynamic_policy(); }
+#endif
+
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(1000); f.test_scan(); }
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(1001); f.test_scan(); }
+#ifndef KOKKOS_ENABLE_CUDA
+  { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(1001); f.test_dynamic_policy(); }
+#endif
+}
+#endif
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestReduce.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestReduce.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestReduce.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestReduce.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -470,640 +470,11 @@
 
 } // namespace
 
-// Computes y^T*A*x
-// ( modified from kokkos-tutorials/GTC2016/Exercises/ThreeLevelPar )
-
-#if ( ! defined( KOKKOS_ENABLE_CUDA ) ) || defined( KOKKOS_ENABLE_CUDA_LAMBDA )
-
-template< typename ScalarType, class DeviceType >
-class TestTripleNestedReduce
-{
-public:
-  typedef DeviceType execution_space;
-  typedef typename execution_space::size_type size_type;
-
-  TestTripleNestedReduce( const size_type & nrows, const size_type & ncols
-                        , const size_type & team_size, const size_type & vector_length )
-  {
-    run_test( nrows, ncols, team_size, vector_length );
-  }
-
-  void run_test( const size_type & nrows, const size_type & ncols
-               , const size_type & team_size, const size_type & vector_length )
-  {
-    //typedef Kokkos::LayoutLeft Layout;
-    typedef Kokkos::LayoutRight Layout;
-
-    typedef Kokkos::View< ScalarType*, DeviceType >            ViewVector;
-    typedef Kokkos::View< ScalarType**, Layout, DeviceType >   ViewMatrix;
-
-    ViewVector y( "y", nrows );
-    ViewVector x( "x", ncols );
-    ViewMatrix A( "A", nrows, ncols );
-
-    typedef Kokkos::RangePolicy<DeviceType> range_policy;
-
-    // Initialize y vector.
-    Kokkos::parallel_for( range_policy( 0, nrows ), KOKKOS_LAMBDA ( const int i ) { y( i ) = 1; } );
-
-    // Initialize x vector.
-    Kokkos::parallel_for( range_policy( 0, ncols ), KOKKOS_LAMBDA ( const int i ) { x( i ) = 1; } );
-
-    typedef Kokkos::TeamPolicy< DeviceType >                        team_policy;
-    typedef typename Kokkos::TeamPolicy< DeviceType >::member_type  member_type;
-
-    // Initialize A matrix, note 2D indexing computation.
-    Kokkos::parallel_for( team_policy( nrows, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type & teamMember ) {
-      const int j = teamMember.league_rank();
-      Kokkos::parallel_for( Kokkos::TeamThreadRange( teamMember, ncols ), [&] ( const int i ) {
-        A( j, i ) = 1;
-      } );
-    } );
-
-    // Three level parallelism kernel to force caching of vector x.
-    ScalarType result = 0.0;
-    int chunk_size = 128;
-    Kokkos::parallel_reduce( team_policy( nrows / chunk_size, team_size, vector_length ),
-                             KOKKOS_LAMBDA ( const member_type & teamMember, double & update ) {
-      const int row_start = teamMember.league_rank() * chunk_size;
-      const int row_end   = row_start + chunk_size;
-      Kokkos::parallel_for( Kokkos::TeamThreadRange( teamMember, row_start, row_end ), [&] ( const int i ) {
-        ScalarType sum_i = 0.0;
-        Kokkos::parallel_reduce( Kokkos::ThreadVectorRange( teamMember, ncols ), [&] ( const int j, ScalarType &innerUpdate ) {
-          innerUpdate += A( i, j ) * x( j );
-        }, sum_i );
-        Kokkos::single( Kokkos::PerThread( teamMember ), [&] () {
-          update += y( i ) * sum_i;
-        } );
-      } );
-    }, result );
-
-    const ScalarType solution = (ScalarType) nrows * (ScalarType) ncols;
-    ASSERT_EQ( solution, result );
-  }
-};
-
-#else // #if ( ! defined( KOKKOS_ENABLE_CUDA ) ) || defined( KOKKOS_ENABLE_CUDA_LAMBDA )
-
-template< typename ScalarType, class DeviceType >
-class TestTripleNestedReduce
-{
-public:
-  typedef DeviceType execution_space;
-  typedef typename execution_space::size_type size_type;
-
-  TestTripleNestedReduce( const size_type &, const size_type
-                        , const size_type &, const size_type )
-  {}
-};
-
-#endif
 
 //--------------------------------------------------------------------------
 
 namespace Test {
 
-namespace ReduceCombinatorical {
-
-template< class Scalar, class Space = Kokkos::HostSpace >
-struct AddPlus {
-public:
-  // Required.
-  typedef AddPlus reducer_type;
-  typedef Scalar value_type;
-
-  typedef Kokkos::View< value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
-
-private:
-  result_view_type result;
-
-public:
-  AddPlus( value_type & result_ ) : result( &result_ ) {}
-
-  // Required.
-  KOKKOS_INLINE_FUNCTION
-  void join( value_type & dest, const value_type & src ) const {
-    dest += src + 1;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void join( volatile value_type & dest, const volatile value_type & src ) const {
-    dest += src + 1;
-  }
-
-  // Optional.
-  KOKKOS_INLINE_FUNCTION
-  void init( value_type & val )  const {
-    val = value_type();
-  }
-
-  result_view_type result_view() const {
-    return result;
-  }
-};
-
-template< int ISTEAM >
-struct FunctorScalar;
-
-template<>
-struct FunctorScalar< 0 > {
-  Kokkos::View< double > result;
-
-  FunctorScalar( Kokkos::View< double > r ) : result( r ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const int & i, double & update ) const {
-    update += i;
-  }
-};
-
-template<>
-struct FunctorScalar< 1 > {
-  typedef Kokkos::TeamPolicy<>::member_type team_type;
-
-  Kokkos::View< double > result;
-
-  FunctorScalar( Kokkos::View< double > r ) : result( r ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const team_type & team, double & update ) const {
-    update += 1.0 / team.team_size() * team.league_rank();
-  }
-};
-
-template< int ISTEAM >
-struct FunctorScalarInit;
-
-template<>
-struct FunctorScalarInit< 0 > {
-  Kokkos::View< double > result;
-
-  FunctorScalarInit( Kokkos::View< double > r ) : result( r ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const int & i, double & update ) const {
-    update += i;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void init( double & update ) const {
-    update = 0.0;
-  }
-};
-
-template<>
-struct FunctorScalarInit< 1 > {
-  typedef Kokkos::TeamPolicy<>::member_type team_type;
-
-  Kokkos::View< double > result;
-
-  FunctorScalarInit( Kokkos::View< double > r ) : result( r ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const team_type & team, double & update ) const {
-    update += 1.0 / team.team_size() * team.league_rank();
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void init( double & update ) const {
-    update = 0.0;
-  }
-};
-
-template< int ISTEAM >
-struct FunctorScalarFinal;
-
-template<>
-struct FunctorScalarFinal< 0 > {
-  Kokkos::View<double> result;
-
-  FunctorScalarFinal( Kokkos::View< double > r ) : result( r ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const int & i, double & update ) const {
-    update += i;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void final( double & update ) const {
-    result() = update;
-  }
-};
-
-template<>
-struct FunctorScalarFinal< 1 > {
-  typedef Kokkos::TeamPolicy<>::member_type team_type;
-
-  Kokkos::View< double > result;
-
-  FunctorScalarFinal( Kokkos::View< double > r ) : result( r ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const team_type & team, double & update ) const {
-    update += 1.0 / team.team_size() * team.league_rank();
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void final( double & update ) const {
-    result() = update;
-  }
-};
-
-template< int ISTEAM >
-struct FunctorScalarJoin;
-
-template<>
-struct FunctorScalarJoin< 0 > {
-  Kokkos::View<double> result;
-
-  FunctorScalarJoin( Kokkos::View< double > r ) : result( r ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const int & i, double & update ) const {
-    update += i;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void join( volatile double & dst, const volatile double & update ) const {
-    dst += update;
-  }
-};
-
-template<>
-struct FunctorScalarJoin< 1 > {
-  typedef Kokkos::TeamPolicy<>::member_type team_type;
-
-  Kokkos::View< double > result;
-
-  FunctorScalarJoin( Kokkos::View< double > r ) : result( r ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const team_type & team, double & update ) const {
-    update += 1.0 / team.team_size() * team.league_rank();
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void join( volatile double & dst, const volatile double & update ) const {
-    dst += update;
-  }
-};
-
-template< int ISTEAM >
-struct FunctorScalarJoinFinal;
-
-template<>
-struct FunctorScalarJoinFinal< 0 > {
-  Kokkos::View< double > result;
-
-  FunctorScalarJoinFinal( Kokkos::View< double > r ) : result( r ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const int & i, double & update ) const {
-    update += i;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void join( volatile double & dst, const volatile double & update ) const {
-    dst += update;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void final( double & update ) const {
-    result() = update;
-  }
-};
-
-template<>
-struct FunctorScalarJoinFinal< 1 > {
-  typedef Kokkos::TeamPolicy<>::member_type team_type;
-
-  Kokkos::View< double > result;
-
-  FunctorScalarJoinFinal( Kokkos::View< double > r ) : result( r ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const team_type & team, double & update ) const {
-    update += 1.0 / team.team_size() * team.league_rank();
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void join( volatile double & dst, const volatile double & update ) const {
-    dst += update;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void final( double & update ) const {
-    result() = update;
-  }
-};
-
-template< int ISTEAM >
-struct FunctorScalarJoinInit;
-
-template<>
-struct FunctorScalarJoinInit< 0 > {
-  Kokkos::View< double > result;
-
-  FunctorScalarJoinInit( Kokkos::View< double > r ) : result( r ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const int & i, double & update ) const {
-    update += i;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void join( volatile double & dst, const volatile double & update ) const {
-    dst += update;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void init( double & update ) const {
-    update = 0.0;
-  }
-};
-
-template<>
-struct FunctorScalarJoinInit< 1 > {
-  typedef Kokkos::TeamPolicy<>::member_type team_type;
-
-  Kokkos::View< double > result;
-
-  FunctorScalarJoinInit( Kokkos::View< double > r ) : result( r ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const team_type & team, double & update ) const {
-    update += 1.0 / team.team_size() * team.league_rank();
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void join( volatile double & dst, const volatile double & update ) const {
-    dst += update;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void init( double & update ) const {
-    update = 0.0;
-  }
-};
-
-template< int ISTEAM >
-struct FunctorScalarJoinFinalInit;
-
-template<>
-struct FunctorScalarJoinFinalInit< 0 > {
-  Kokkos::View<double> result;
-
-  FunctorScalarJoinFinalInit( Kokkos::View< double > r ) : result( r ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const int & i, double & update ) const {
-    update += i;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void join( volatile double & dst, const volatile double & update ) const {
-    dst += update;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void final( double & update ) const {
-    result() = update;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void init( double & update ) const {
-    update = 0.0;
-  }
-};
-
-template<>
-struct FunctorScalarJoinFinalInit< 1 > {
-  typedef Kokkos::TeamPolicy<>::member_type team_type;
-
-  Kokkos::View< double > result;
-
-  FunctorScalarJoinFinalInit( Kokkos::View< double > r ) : result( r ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const team_type & team, double & update ) const {
-    update += 1.0 / team.team_size() * team.league_rank();
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void join( volatile double & dst, const volatile double & update ) const {
-    dst += update;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void final( double & update ) const {
-    result() = update;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void init( double & update ) const {
-    update = 0.0;
-  }
-};
-
-struct Functor1 {
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const int & i, double & update ) const {
-    update += i;
-  }
-};
-
-struct Functor2 {
-  typedef double value_type[];
-
-  const unsigned value_count;
-
-  Functor2( unsigned n ) : value_count( n ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const unsigned & i, double update[] ) const {
-    for ( unsigned j = 0; j < value_count; j++ ) {
-      update[j] += i;
-    }
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void init( double dst[] ) const
-  {
-    for ( unsigned i = 0; i < value_count; ++i ) dst[i] = 0;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void join( volatile double dst[],
-             const volatile double src[] ) const
-  {
-    for ( unsigned i = 0; i < value_count; ++i ) dst[i] += src[i];
-  }
-};
-
-} // namespace ReduceCombinatorical
-
-} // namespace Test
-
-namespace Test {
-
-template< class ExecSpace = Kokkos::DefaultExecutionSpace >
-struct TestReduceCombinatoricalInstantiation {
-  template< class ... Args >
-  static void CallParallelReduce( Args... args ) {
-    Kokkos::parallel_reduce( args... );
-  }
-
-  template< class ... Args >
-  static void AddReturnArgument( Args... args ) {
-    Kokkos::View< double, Kokkos::HostSpace > result_view( "ResultView" );
-    double expected_result = 1000.0 * 999.0 / 2.0;
-
-    double value = 0;
-    Kokkos::parallel_reduce( args..., value );
-    ASSERT_EQ( expected_result, value );
-
-    result_view() = 0;
-    CallParallelReduce( args..., result_view );
-    ASSERT_EQ( expected_result, result_view() );
-
-    value = 0;
-    CallParallelReduce( args..., Kokkos::View< double, Kokkos::HostSpace, Kokkos::MemoryTraits<Kokkos::Unmanaged> >( &value ) );
-    ASSERT_EQ( expected_result, value );
-
-    result_view() = 0;
-    const Kokkos::View< double, Kokkos::HostSpace, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_const_um = result_view;
-    CallParallelReduce( args..., result_view_const_um );
-    ASSERT_EQ( expected_result, result_view_const_um() );
-
-    value = 0;
-    CallParallelReduce( args..., Test::ReduceCombinatorical::AddPlus< double >( value ) );
-    if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) && ( ExecSpace::concurrency() > 1 ) ) {
-      ASSERT_TRUE( expected_result < value );
-    }
-    else if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) || ( ExecSpace::concurrency() > 1 ) ) {
-      ASSERT_TRUE( expected_result <= value );
-    }
-    else {
-      ASSERT_EQ( expected_result, value );
-    }
-
-    value = 0;
-    Test::ReduceCombinatorical::AddPlus< double > add( value );
-    CallParallelReduce( args..., add );
-    if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) && ( ExecSpace::concurrency() > 1 ) ) {
-      ASSERT_TRUE( expected_result < value );
-    }
-    else if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) || ( ExecSpace::concurrency() > 1 ) ) {
-      ASSERT_TRUE( expected_result <= value );
-    }
-    else {
-      ASSERT_EQ( expected_result, value );
-    }
-  }
-
-  template< class ... Args >
-  static void AddLambdaRange( void*, Args... args ) {
-    AddReturnArgument( args..., KOKKOS_LAMBDA ( const int & i, double & lsum ) {
-      lsum += i;
-    });
-  }
-
-  template< class ... Args >
-  static void AddLambdaTeam( void*, Args... args ) {
-    AddReturnArgument( args..., KOKKOS_LAMBDA ( const Kokkos::TeamPolicy<>::member_type & team, double & update ) {
-      update += 1.0 / team.team_size() * team.league_rank();
-    });
-  }
-
-  template< class ... Args >
-  static void AddLambdaRange( Kokkos::InvalidType, Args... args ) {}
-
-  template< class ... Args >
-  static void AddLambdaTeam( Kokkos::InvalidType, Args... args ) {}
-
-  template< int ISTEAM, class ... Args >
-  static void AddFunctor( Args... args ) {
-    Kokkos::View< double > result_view( "FunctorView" );
-    auto h_r = Kokkos::create_mirror_view( result_view );
-    Test::ReduceCombinatorical::FunctorScalar< ISTEAM > functor( result_view );
-    double expected_result = 1000.0 * 999.0 / 2.0;
-
-    AddReturnArgument( args..., functor );
-    AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalar< ISTEAM >( result_view ) );
-    AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalarInit< ISTEAM >( result_view ) );
-    AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalarJoin< ISTEAM >( result_view ) );
-    AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalarJoinInit< ISTEAM >( result_view ) );
-
-    h_r() = 0;
-    Kokkos::deep_copy( result_view, h_r );
-    CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarFinal< ISTEAM >( result_view ) );
-    Kokkos::deep_copy( h_r, result_view );
-    ASSERT_EQ( expected_result, h_r() );
-
-    h_r() = 0;
-    Kokkos::deep_copy( result_view, h_r );
-    CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarJoinFinal< ISTEAM >( result_view ) );
-    Kokkos::deep_copy( h_r, result_view );
-    ASSERT_EQ( expected_result, h_r() );
-
-    h_r() = 0;
-    Kokkos::deep_copy( result_view, h_r );
-    CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarJoinFinalInit< ISTEAM >( result_view ) );
-    Kokkos::deep_copy( h_r, result_view );
-    ASSERT_EQ( expected_result, h_r() );
-  }
-
-  template< class ... Args >
-  static void AddFunctorLambdaRange( Args... args ) {
-    AddFunctor< 0, Args... >( args... );
-#ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
-    AddLambdaRange( typename std::conditional< std::is_same<ExecSpace, Kokkos::DefaultExecutionSpace>::value, void*, Kokkos::InvalidType >::type(), args... );
-#endif
-  }
-
-  template< class ... Args >
-  static void AddFunctorLambdaTeam( Args... args ) {
-    AddFunctor< 1, Args... >( args... );
-#ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
-    AddLambdaTeam( typename std::conditional< std::is_same<ExecSpace, Kokkos::DefaultExecutionSpace>::value, void*, Kokkos::InvalidType >::type(), args... );
-#endif
-  }
-
-  template< class ... Args >
-  static void AddPolicy( Args... args ) {
-    int N = 1000;
-    Kokkos::RangePolicy< ExecSpace > policy( 0, N );
-
-    AddFunctorLambdaRange( args..., 1000 );
-    AddFunctorLambdaRange( args..., N );
-    AddFunctorLambdaRange( args..., policy );
-    AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace >( 0, N ) );
-    AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( 0, N ) );
-    AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Static> >( 0, N ).set_chunk_size( 10 ) );
-    AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( 0, N ).set_chunk_size( 10 ) );
-
-    AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace >( N, Kokkos::AUTO ) );
-    AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( N, Kokkos::AUTO ) );
-    AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace, Kokkos::Schedule<Kokkos::Static> >( N, Kokkos::AUTO ).set_chunk_size( 10 ) );
-    AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( N, Kokkos::AUTO ).set_chunk_size( 10 ) );
-  }
-
-  static void execute_a() {
-    AddPolicy();
-  }
-
-  static void execute_b() {
-    std::string s( "Std::String" );
-    AddPolicy( s.c_str() );
-    AddPolicy( "Char Constant" );
-  }
-
-  static void execute_c() {
-    std::string s( "Std::String" );
-    AddPolicy( s );
-  }
-};
-
 template< class Scalar, class ExecSpace = Kokkos::DefaultExecutionSpace >
 struct TestReducers {
   struct SumFunctor {
@@ -1201,15 +572,6 @@
     }
   };
 
-  struct BXorFunctor {
-    Kokkos::View< const Scalar*, ExecSpace > values;
-
-    KOKKOS_INLINE_FUNCTION
-    void operator()( const int & i, Scalar & value ) const {
-      value = value ^ values( i );
-    }
-  };
-
   struct LAndFunctor {
     Kokkos::View< const Scalar*, ExecSpace > values;
 
@@ -1228,15 +590,6 @@
     }
   };
 
-  struct LXorFunctor {
-    Kokkos::View< const Scalar*, ExecSpace > values;
-
-    KOKKOS_INLINE_FUNCTION
-    void operator()( const int & i, Scalar & value ) const {
-      value = value ? ( !values( i ) ) : values( i );
-    }
-  };
-
   static void test_sum( int N ) {
     Kokkos::View< Scalar*, ExecSpace > values( "Values", N );
     auto h_values = Kokkos::create_mirror_view( values );
@@ -1259,22 +612,11 @@
 
       ASSERT_EQ( sum_scalar, reference_sum );
 
-      Scalar sum_scalar_view = reducer_scalar.result_view()();
+      Scalar sum_scalar_view = reducer_scalar.reference();
       ASSERT_EQ( sum_scalar_view, reference_sum );
     }
 
     {
-      Scalar sum_scalar_init = init;
-      Kokkos::Experimental::Sum< Scalar > reducer_scalar_init( sum_scalar_init, init );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar_init );
-
-      ASSERT_EQ( sum_scalar_init, reference_sum );
-
-      Scalar sum_scalar_init_view = reducer_scalar_init.result_view()();
-      ASSERT_EQ( sum_scalar_init_view, reference_sum );
-    }
-
-    {
       Kokkos::View< Scalar, Kokkos::HostSpace> sum_view( "View" );
       sum_view() = init;
       Kokkos::Experimental::Sum< Scalar > reducer_view( sum_view );
@@ -1283,22 +625,9 @@
       Scalar sum_view_scalar = sum_view();
       ASSERT_EQ( sum_view_scalar, reference_sum );
 
-      Scalar sum_view_view = reducer_view.result_view()();
+      Scalar sum_view_view = reducer_view.reference();
       ASSERT_EQ( sum_view_view, reference_sum );
     }
-
-    {
-      Kokkos::View< Scalar, Kokkos::HostSpace > sum_view_init( "View" );
-      sum_view_init() = init;
-      Kokkos::Experimental::Sum< Scalar > reducer_view_init( sum_view_init, init );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view_init );
-
-      Scalar sum_view_init_scalar = sum_view_init();
-      ASSERT_EQ( sum_view_init_scalar, reference_sum );
-
-      Scalar sum_view_init_view = reducer_view_init.result_view()();
-      ASSERT_EQ( sum_view_init_view, reference_sum );
-    }
   }
 
   static void test_prod( int N ) {
@@ -1316,7 +645,6 @@
     f.values = values;
     Scalar init = 1;
 
-    if ( std::is_arithmetic< Scalar >::value )
     {
       Scalar prod_scalar = init;
       Kokkos::Experimental::Prod< Scalar > reducer_scalar( prod_scalar );
@@ -1324,23 +652,11 @@
 
       ASSERT_EQ( prod_scalar, reference_prod );
 
-      Scalar prod_scalar_view = reducer_scalar.result_view()();
+      Scalar prod_scalar_view = reducer_scalar.reference();
       ASSERT_EQ( prod_scalar_view, reference_prod );
     }
 
     {
-      Scalar prod_scalar_init = init;
-      Kokkos::Experimental::Prod< Scalar > reducer_scalar_init( prod_scalar_init, init );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar_init );
-
-      ASSERT_EQ( prod_scalar_init, reference_prod );
-
-      Scalar prod_scalar_init_view = reducer_scalar_init.result_view()();
-      ASSERT_EQ( prod_scalar_init_view, reference_prod );
-    }
-
-    if ( std::is_arithmetic< Scalar >::value )
-    {
       Kokkos::View< Scalar, Kokkos::HostSpace > prod_view( "View" );
       prod_view() = init;
       Kokkos::Experimental::Prod< Scalar > reducer_view( prod_view );
@@ -1349,22 +665,9 @@
       Scalar prod_view_scalar = prod_view();
       ASSERT_EQ( prod_view_scalar, reference_prod );
 
-      Scalar prod_view_view = reducer_view.result_view()();
+      Scalar prod_view_view = reducer_view.reference();
       ASSERT_EQ( prod_view_view, reference_prod );
     }
-
-    {
-      Kokkos::View< Scalar, Kokkos::HostSpace > prod_view_init( "View" );
-      prod_view_init() = init;
-      Kokkos::Experimental::Prod< Scalar > reducer_view_init( prod_view_init, init );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view_init );
-
-      Scalar prod_view_init_scalar = prod_view_init();
-      ASSERT_EQ( prod_view_init_scalar, reference_prod );
-
-      Scalar prod_view_init_view = reducer_view_init.result_view()();
-      ASSERT_EQ( prod_view_init_view, reference_prod );
-    }
   }
 
   static void test_min( int N ) {
@@ -1390,22 +693,11 @@
 
       ASSERT_EQ( min_scalar, reference_min );
 
-      Scalar min_scalar_view = reducer_scalar.result_view()();
+      Scalar min_scalar_view = reducer_scalar.reference();
       ASSERT_EQ( min_scalar_view, reference_min );
     }
 
     {
-      Scalar min_scalar_init = init;
-      Kokkos::Experimental::Min< Scalar > reducer_scalar_init( min_scalar_init, init );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar_init );
-
-      ASSERT_EQ( min_scalar_init, reference_min );
-
-      Scalar min_scalar_init_view = reducer_scalar_init.result_view()();
-      ASSERT_EQ( min_scalar_init_view, reference_min );
-    }
-
-    {
       Kokkos::View< Scalar, Kokkos::HostSpace > min_view( "View" );
       min_view() = init;
       Kokkos::Experimental::Min< Scalar > reducer_view( min_view );
@@ -1414,22 +706,9 @@
       Scalar min_view_scalar = min_view();
       ASSERT_EQ( min_view_scalar, reference_min );
 
-      Scalar min_view_view = reducer_view.result_view()();
+      Scalar min_view_view = reducer_view.reference();
       ASSERT_EQ( min_view_view, reference_min );
     }
-
-    {
-      Kokkos::View< Scalar, Kokkos::HostSpace > min_view_init( "View" );
-      min_view_init() = init;
-      Kokkos::Experimental::Min< Scalar > reducer_view_init( min_view_init, init );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view_init );
-
-      Scalar min_view_init_scalar = min_view_init();
-      ASSERT_EQ( min_view_init_scalar, reference_min );
-
-      Scalar min_view_init_view = reducer_view_init.result_view()();
-      ASSERT_EQ( min_view_init_view, reference_min );
-    }
   }
 
   static void test_max( int N ) {
@@ -1455,22 +734,11 @@
 
       ASSERT_EQ( max_scalar, reference_max );
 
-      Scalar max_scalar_view = reducer_scalar.result_view()();
+      Scalar max_scalar_view = reducer_scalar.reference();
       ASSERT_EQ( max_scalar_view, reference_max );
     }
 
     {
-      Scalar max_scalar_init = init;
-      Kokkos::Experimental::Max< Scalar > reducer_scalar_init( max_scalar_init, init );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar_init );
-
-      ASSERT_EQ( max_scalar_init, reference_max );
-
-      Scalar max_scalar_init_view = reducer_scalar_init.result_view()();
-      ASSERT_EQ( max_scalar_init_view, reference_max );
-    }
-
-    {
       Kokkos::View< Scalar, Kokkos::HostSpace > max_view( "View" );
       max_view() = init;
       Kokkos::Experimental::Max< Scalar > reducer_view( max_view );
@@ -1479,22 +747,9 @@
       Scalar max_view_scalar = max_view();
       ASSERT_EQ( max_view_scalar, reference_max );
 
-      Scalar max_view_view = reducer_view.result_view()();
+      Scalar max_view_view = reducer_view.reference();
       ASSERT_EQ( max_view_view, reference_max );
     }
-
-    {
-      Kokkos::View< Scalar, Kokkos::HostSpace > max_view_init( "View" );
-      max_view_init() = init;
-      Kokkos::Experimental::Max< Scalar > reducer_view_init( max_view_init, init );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view_init );
-
-      Scalar max_view_init_scalar = max_view_init();
-      ASSERT_EQ( max_view_init_scalar, reference_max );
-
-      Scalar max_view_init_view = reducer_view_init.result_view()();
-      ASSERT_EQ( max_view_init_view, reference_max );
-    }
   }
 
   static void test_minloc( int N ) {
@@ -1521,7 +776,6 @@
 
     MinLocFunctor f;
     f.values = values;
-    Scalar init = std::numeric_limits< Scalar >::max();
 
     {
       value_type min_scalar;
@@ -1531,25 +785,12 @@
       ASSERT_EQ( min_scalar.val, reference_min );
       ASSERT_EQ( min_scalar.loc, reference_loc );
 
-      value_type min_scalar_view = reducer_scalar.result_view()();
+      value_type min_scalar_view = reducer_scalar.reference();
       ASSERT_EQ( min_scalar_view.val, reference_min );
       ASSERT_EQ( min_scalar_view.loc, reference_loc );
     }
 
     {
-      value_type min_scalar_init;
-      Kokkos::Experimental::MinLoc< Scalar, int > reducer_scalar_init( min_scalar_init, init );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar_init );
-
-      ASSERT_EQ( min_scalar_init.val, reference_min );
-      ASSERT_EQ( min_scalar_init.loc, reference_loc );
-
-      value_type min_scalar_init_view = reducer_scalar_init.result_view()();
-      ASSERT_EQ( min_scalar_init_view.val, reference_min );
-      ASSERT_EQ( min_scalar_init_view.loc, reference_loc );
-    }
-
-    {
       Kokkos::View< value_type, Kokkos::HostSpace > min_view( "View" );
       Kokkos::Experimental::MinLoc< Scalar, int > reducer_view( min_view );
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
@@ -1558,24 +799,10 @@
       ASSERT_EQ( min_view_scalar.val, reference_min );
       ASSERT_EQ( min_view_scalar.loc, reference_loc );
 
-      value_type min_view_view = reducer_view.result_view()();
+      value_type min_view_view = reducer_view.reference();
       ASSERT_EQ( min_view_view.val, reference_min );
       ASSERT_EQ( min_view_view.loc, reference_loc );
     }
-
-    {
-      Kokkos::View< value_type, Kokkos::HostSpace > min_view_init( "View" );
-      Kokkos::Experimental::MinLoc< Scalar, int > reducer_view_init( min_view_init, init );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view_init );
-
-      value_type min_view_init_scalar = min_view_init();
-      ASSERT_EQ( min_view_init_scalar.val, reference_min );
-      ASSERT_EQ( min_view_init_scalar.loc, reference_loc );
-
-      value_type min_view_init_view = reducer_view_init.result_view()();
-      ASSERT_EQ( min_view_init_view.val, reference_min );
-      ASSERT_EQ( min_view_init_view.loc, reference_loc );
-    }
   }
 
   static void test_maxloc( int N ) {
@@ -1602,7 +829,6 @@
 
     MaxLocFunctor f;
     f.values = values;
-    Scalar init = std::numeric_limits< Scalar >::min();
 
     {
       value_type max_scalar;
@@ -1612,25 +838,12 @@
       ASSERT_EQ( max_scalar.val, reference_max );
       ASSERT_EQ( max_scalar.loc, reference_loc );
 
-      value_type max_scalar_view = reducer_scalar.result_view()();
+      value_type max_scalar_view = reducer_scalar.reference();
       ASSERT_EQ( max_scalar_view.val, reference_max );
       ASSERT_EQ( max_scalar_view.loc, reference_loc );
     }
 
     {
-      value_type max_scalar_init;
-      Kokkos::Experimental::MaxLoc< Scalar, int > reducer_scalar_init( max_scalar_init, init );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar_init );
-
-      ASSERT_EQ( max_scalar_init.val, reference_max );
-      ASSERT_EQ( max_scalar_init.loc, reference_loc );
-
-      value_type max_scalar_init_view = reducer_scalar_init.result_view()();
-      ASSERT_EQ( max_scalar_init_view.val, reference_max );
-      ASSERT_EQ( max_scalar_init_view.loc, reference_loc );
-    }
-
-    {
       Kokkos::View< value_type, Kokkos::HostSpace > max_view( "View" );
       Kokkos::Experimental::MaxLoc< Scalar, int > reducer_view( max_view );
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
@@ -1639,24 +852,10 @@
       ASSERT_EQ( max_view_scalar.val, reference_max );
       ASSERT_EQ( max_view_scalar.loc, reference_loc );
 
-      value_type max_view_view = reducer_view.result_view()();
+      value_type max_view_view = reducer_view.reference();
       ASSERT_EQ( max_view_view.val, reference_max );
       ASSERT_EQ( max_view_view.loc, reference_loc );
     }
-
-    {
-      Kokkos::View< value_type, Kokkos::HostSpace > max_view_init( "View" );
-      Kokkos::Experimental::MaxLoc< Scalar, int > reducer_view_init( max_view_init, init );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view_init );
-
-      value_type max_view_init_scalar = max_view_init();
-      ASSERT_EQ( max_view_init_scalar.val, reference_max );
-      ASSERT_EQ( max_view_init_scalar.loc, reference_loc );
-
-      value_type max_view_init_view = reducer_view_init.result_view()();
-      ASSERT_EQ( max_view_init_view.val, reference_max );
-      ASSERT_EQ( max_view_init_view.loc, reference_loc );
-    }
   }
 
   static void test_minmaxloc( int N ) {
@@ -1699,8 +898,6 @@
 
      MinMaxLocFunctor f;
      f.values = values;
-     Scalar init_min = std::numeric_limits< Scalar >::max();
-     Scalar init_max = std::numeric_limits< Scalar >::min();
 
      {
        value_type minmax_scalar;
@@ -1726,7 +923,7 @@
 
        ASSERT_EQ( minmax_scalar.max_loc, reference_maxloc );
 
-       value_type minmax_scalar_view = reducer_scalar.result_view()();
+       value_type minmax_scalar_view = reducer_scalar.reference();
        ASSERT_EQ( minmax_scalar_view.min_val, reference_min );
        ASSERT_EQ( minmax_scalar_view.min_loc, reference_minloc );
        ASSERT_EQ( minmax_scalar_view.max_val, reference_max );
@@ -1734,23 +931,6 @@
      }
 
      {
-       value_type minmax_scalar_init;
-       Kokkos::Experimental::MinMaxLoc< Scalar, int > reducer_scalar_init( minmax_scalar_init, init_min, init_max );
-       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar_init );
-
-       ASSERT_EQ( minmax_scalar_init.min_val, reference_min );
-       ASSERT_EQ( minmax_scalar_init.min_loc, reference_minloc );
-       ASSERT_EQ( minmax_scalar_init.max_val, reference_max );
-       ASSERT_EQ( minmax_scalar_init.max_loc, reference_maxloc );
-
-       value_type minmax_scalar_init_view = reducer_scalar_init.result_view()();
-       ASSERT_EQ( minmax_scalar_init_view.min_val, reference_min );
-       ASSERT_EQ( minmax_scalar_init_view.min_loc, reference_minloc );
-       ASSERT_EQ( minmax_scalar_init_view.max_val, reference_max );
-       ASSERT_EQ( minmax_scalar_init_view.max_loc, reference_maxloc );
-     }
-
-     {
        Kokkos::View< value_type, Kokkos::HostSpace > minmax_view( "View" );
        Kokkos::Experimental::MinMaxLoc< Scalar, int > reducer_view( minmax_view );
        Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
@@ -1761,30 +941,12 @@
        ASSERT_EQ( minmax_view_scalar.max_val, reference_max );
        ASSERT_EQ( minmax_view_scalar.max_loc, reference_maxloc );
 
-       value_type minmax_view_view = reducer_view.result_view()();
+       value_type minmax_view_view = reducer_view.reference();
        ASSERT_EQ( minmax_view_view.min_val, reference_min );
        ASSERT_EQ( minmax_view_view.min_loc, reference_minloc );
        ASSERT_EQ( minmax_view_view.max_val, reference_max );
        ASSERT_EQ( minmax_view_view.max_loc, reference_maxloc );
      }
-
-     {
-       Kokkos::View< value_type, Kokkos::HostSpace > minmax_view_init( "View" );
-       Kokkos::Experimental::MinMaxLoc< Scalar, int > reducer_view_init( minmax_view_init, init_min, init_max );
-       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view_init );
-
-       value_type minmax_view_init_scalar = minmax_view_init();
-       ASSERT_EQ( minmax_view_init_scalar.min_val, reference_min );
-       ASSERT_EQ( minmax_view_init_scalar.min_loc, reference_minloc );
-       ASSERT_EQ( minmax_view_init_scalar.max_val, reference_max );
-       ASSERT_EQ( minmax_view_init_scalar.max_loc, reference_maxloc );
-
-       value_type minmax_view_init_view = reducer_view_init.result_view()();
-       ASSERT_EQ( minmax_view_init_view.min_val, reference_min );
-       ASSERT_EQ( minmax_view_init_view.min_loc, reference_minloc );
-       ASSERT_EQ( minmax_view_init_view.max_val, reference_max );
-       ASSERT_EQ( minmax_view_init_view.max_loc, reference_maxloc );
-     }
    }
 
   static void test_BAnd( int N ) {
@@ -1808,7 +970,7 @@
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
 
       ASSERT_EQ( band_scalar, reference_band );
-      Scalar band_scalar_view = reducer_scalar.result_view()();
+      Scalar band_scalar_view = reducer_scalar.reference();
 
       ASSERT_EQ( band_scalar_view, reference_band );
     }
@@ -1822,7 +984,7 @@
       Scalar band_view_scalar = band_view();
       ASSERT_EQ( band_view_scalar, reference_band );
 
-      Scalar band_view_view = reducer_view.result_view()();
+      Scalar band_view_view = reducer_view.reference();
       ASSERT_EQ( band_view_view, reference_band );
     }
   }
@@ -1849,7 +1011,7 @@
 
       ASSERT_EQ( bor_scalar, reference_bor );
 
-      Scalar bor_scalar_view = reducer_scalar.result_view()();
+      Scalar bor_scalar_view = reducer_scalar.reference();
       ASSERT_EQ( bor_scalar_view, reference_bor );
     }
 
@@ -1862,51 +1024,11 @@
       Scalar bor_view_scalar = bor_view();
       ASSERT_EQ( bor_view_scalar, reference_bor );
 
-      Scalar bor_view_view = reducer_view.result_view()();
+      Scalar bor_view_view = reducer_view.reference();
       ASSERT_EQ( bor_view_view, reference_bor );
     }
   }
 
-  static void test_BXor( int N ) {
-    Kokkos::View< Scalar*, ExecSpace > values( "Values", N );
-    auto h_values = Kokkos::create_mirror_view( values );
-    Scalar reference_bxor = Scalar() & ( ~Scalar() );
-
-    for ( int i = 0; i < N; i++ ) {
-      h_values( i ) = (Scalar) ( ( rand() % 100000 + 1 ) * 2 );
-      reference_bxor = reference_bxor ^ h_values( i );
-    }
-    Kokkos::deep_copy( values, h_values );
-
-    BXorFunctor f;
-    f.values = values;
-    Scalar init = Scalar() & ( ~Scalar() );
-
-    {
-      Scalar bxor_scalar = init;
-      Kokkos::Experimental::BXor< Scalar > reducer_scalar( bxor_scalar );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
-
-      ASSERT_EQ( bxor_scalar, reference_bxor );
-
-      Scalar bxor_scalar_view = reducer_scalar.result_view()();
-      ASSERT_EQ( bxor_scalar_view, reference_bxor );
-    }
-
-    {
-      Kokkos::View< Scalar, Kokkos::HostSpace > bxor_view( "View" );
-      bxor_view() = init;
-      Kokkos::Experimental::BXor< Scalar > reducer_view( bxor_view );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
-
-      Scalar bxor_view_scalar = bxor_view();
-      ASSERT_EQ( bxor_view_scalar, reference_bxor );
-
-      Scalar bxor_view_view = reducer_view.result_view()();
-      ASSERT_EQ( bxor_view_view, reference_bxor );
-    }
-  }
-
   static void test_LAnd( int N ) {
     Kokkos::View< Scalar*, ExecSpace > values( "Values", N );
     auto h_values = Kokkos::create_mirror_view( values );
@@ -1929,7 +1051,7 @@
 
       ASSERT_EQ( land_scalar, reference_land );
 
-      Scalar land_scalar_view = reducer_scalar.result_view()();
+      Scalar land_scalar_view = reducer_scalar.reference();
       ASSERT_EQ( land_scalar_view, reference_land );
     }
 
@@ -1942,7 +1064,7 @@
       Scalar land_view_scalar = land_view();
       ASSERT_EQ( land_view_scalar, reference_land );
 
-      Scalar land_view_view = reducer_view.result_view()();
+      Scalar land_view_view = reducer_view.reference();
       ASSERT_EQ( land_view_view, reference_land );
     }
   }
@@ -1969,7 +1091,7 @@
 
       ASSERT_EQ( lor_scalar, reference_lor );
 
-      Scalar lor_scalar_view = reducer_scalar.result_view()();
+      Scalar lor_scalar_view = reducer_scalar.reference();
       ASSERT_EQ( lor_scalar_view, reference_lor );
     }
 
@@ -1982,51 +1104,11 @@
       Scalar lor_view_scalar = lor_view();
       ASSERT_EQ( lor_view_scalar, reference_lor );
 
-      Scalar lor_view_view = reducer_view.result_view()();
+      Scalar lor_view_view = reducer_view.reference();
       ASSERT_EQ( lor_view_view, reference_lor );
     }
   }
 
-  static void test_LXor( int N ) {
-    Kokkos::View< Scalar*, ExecSpace > values( "Values", N );
-    auto h_values = Kokkos::create_mirror_view( values );
-    Scalar reference_lxor = 0;
-
-    for ( int i = 0; i < N; i++ ) {
-      h_values( i ) = (Scalar) ( rand() % 2 );
-      reference_lxor = reference_lxor ? ( !h_values( i ) ) : h_values( i );
-    }
-    Kokkos::deep_copy( values, h_values );
-
-    LXorFunctor f;
-    f.values = values;
-    Scalar init = 0;
-
-    {
-      Scalar lxor_scalar = init;
-      Kokkos::Experimental::LXor< Scalar > reducer_scalar( lxor_scalar );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
-
-      ASSERT_EQ( lxor_scalar, reference_lxor );
-
-      Scalar lxor_scalar_view = reducer_scalar.result_view()();
-      ASSERT_EQ( lxor_scalar_view, reference_lxor );
-    }
-
-    {
-      Kokkos::View< Scalar, Kokkos::HostSpace > lxor_view( "View" );
-      lxor_view() = init;
-      Kokkos::Experimental::LXor< Scalar > reducer_view( lxor_view );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
-
-      Scalar lxor_view_scalar = lxor_view();
-      ASSERT_EQ( lxor_view_scalar, reference_lxor );
-
-      Scalar lxor_view_view = reducer_view.result_view()();
-      ASSERT_EQ( lxor_view_view, reference_lxor );
-    }
-  }
-
   static void execute_float() {
     test_sum( 10001 );
     test_prod( 35 );
@@ -2047,10 +1129,8 @@
     test_minmaxloc( 10007 );
     test_BAnd( 35 );
     test_BOr( 35 );
-    test_BXor( 35 );
     test_LAnd( 35 );
     test_LOr( 35 );
-    test_LXor( 35 );
   }
 
   static void execute_basic() {
@@ -2059,4 +1139,42 @@
   }
 };
 
+
+TEST_F( TEST_CATEGORY, long_reduce )
+{
+  TestReduce< long, TEST_EXECSPACE >( 0 );
+  TestReduce< long, TEST_EXECSPACE >( 1000000 );
+}
+
+TEST_F( TEST_CATEGORY, double_reduce )
+{
+  TestReduce< double, TEST_EXECSPACE >( 0 );
+  TestReduce< double, TEST_EXECSPACE >( 1000000 );
+}
+
+TEST_F( TEST_CATEGORY, reducers )
+{
+  TestReducers< int, TEST_EXECSPACE >::execute_integer();
+  TestReducers< size_t, TEST_EXECSPACE >::execute_integer();
+  TestReducers< double, TEST_EXECSPACE >::execute_float();
+  TestReducers< Kokkos::complex<double>, TEST_EXECSPACE >::execute_basic();
+}
+
+TEST_F( TEST_CATEGORY, long_reduce_dynamic )
+{
+  TestReduceDynamic< long, TEST_EXECSPACE >( 0 );
+  TestReduceDynamic< long, TEST_EXECSPACE >( 1000000 );
+}
+
+TEST_F( TEST_CATEGORY, double_reduce_dynamic )
+{
+  TestReduceDynamic< double, TEST_EXECSPACE >( 0 );
+  TestReduceDynamic< double, TEST_EXECSPACE >( 1000000 );
+}
+
+TEST_F( TEST_CATEGORY, long_reduce_dynamic_view )
+{
+  TestReduceDynamicView< long, TEST_EXECSPACE >( 0 );
+  TestReduceDynamicView< long, TEST_EXECSPACE >( 1000000 );
+}
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,597 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <stdexcept>
+#include <sstream>
+#include <iostream>
+#include <limits>
+
+#include <Kokkos_Core.hpp>
+
+namespace Test {
+
+namespace ReduceCombinatorical {
+
+template< class Scalar, class Space = Kokkos::HostSpace >
+struct AddPlus {
+public:
+  // Required.
+  typedef AddPlus reducer;
+  typedef Scalar value_type;
+
+  typedef Kokkos::View< value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
+
+private:
+  result_view_type result;
+
+public:
+  AddPlus( value_type & result_ ) : result( &result_ ) {}
+
+  // Required.
+  KOKKOS_INLINE_FUNCTION
+  void join( value_type & dest, const value_type & src ) const {
+    dest += src + 1;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join( volatile value_type & dest, const volatile value_type & src ) const {
+    dest += src + 1;
+  }
+
+  // Optional.
+  KOKKOS_INLINE_FUNCTION
+  void init( value_type & val )  const {
+    val = value_type();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  value_type& reference() const {
+    return result();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  result_view_type view() const {
+    return result;
+  }
+};
+
+template< int ISTEAM >
+struct FunctorScalar;
+
+template<>
+struct FunctorScalar< 0 > {
+  Kokkos::View< double > result;
+
+  FunctorScalar( Kokkos::View< double > r ) : result( r ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int & i, double & update ) const {
+    update += i;
+  }
+};
+
+template<>
+struct FunctorScalar< 1 > {
+  typedef Kokkos::TeamPolicy<>::member_type team_type;
+
+  Kokkos::View< double > result;
+
+  FunctorScalar( Kokkos::View< double > r ) : result( r ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const team_type & team, double & update ) const {
+    update += 1.0 / team.team_size() * team.league_rank();
+  }
+};
+
+template< int ISTEAM >
+struct FunctorScalarInit;
+
+template<>
+struct FunctorScalarInit< 0 > {
+  Kokkos::View< double > result;
+
+  FunctorScalarInit( Kokkos::View< double > r ) : result( r ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int & i, double & update ) const {
+    update += i;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void init( double & update ) const {
+    update = 0.0;
+  }
+};
+
+template<>
+struct FunctorScalarInit< 1 > {
+  typedef Kokkos::TeamPolicy<>::member_type team_type;
+
+  Kokkos::View< double > result;
+
+  FunctorScalarInit( Kokkos::View< double > r ) : result( r ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const team_type & team, double & update ) const {
+    update += 1.0 / team.team_size() * team.league_rank();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void init( double & update ) const {
+    update = 0.0;
+  }
+};
+
+template< int ISTEAM >
+struct FunctorScalarFinal;
+
+template<>
+struct FunctorScalarFinal< 0 > {
+  Kokkos::View<double> result;
+
+  FunctorScalarFinal( Kokkos::View< double > r ) : result( r ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int & i, double & update ) const {
+    update += i;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void final( double & update ) const {
+    result() = update;
+  }
+};
+
+template<>
+struct FunctorScalarFinal< 1 > {
+  typedef Kokkos::TeamPolicy<>::member_type team_type;
+
+  Kokkos::View< double > result;
+
+  FunctorScalarFinal( Kokkos::View< double > r ) : result( r ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const team_type & team, double & update ) const {
+    update += 1.0 / team.team_size() * team.league_rank();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void final( double & update ) const {
+    result() = update;
+  }
+};
+
+template< int ISTEAM >
+struct FunctorScalarJoin;
+
+template<>
+struct FunctorScalarJoin< 0 > {
+  Kokkos::View<double> result;
+
+  FunctorScalarJoin( Kokkos::View< double > r ) : result( r ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int & i, double & update ) const {
+    update += i;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join( volatile double & dst, const volatile double & update ) const {
+    dst += update;
+  }
+};
+
+template<>
+struct FunctorScalarJoin< 1 > {
+  typedef Kokkos::TeamPolicy<>::member_type team_type;
+
+  Kokkos::View< double > result;
+
+  FunctorScalarJoin( Kokkos::View< double > r ) : result( r ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const team_type & team, double & update ) const {
+    update += 1.0 / team.team_size() * team.league_rank();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join( volatile double & dst, const volatile double & update ) const {
+    dst += update;
+  }
+};
+
+template< int ISTEAM >
+struct FunctorScalarJoinFinal;
+
+template<>
+struct FunctorScalarJoinFinal< 0 > {
+  Kokkos::View< double > result;
+
+  FunctorScalarJoinFinal( Kokkos::View< double > r ) : result( r ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int & i, double & update ) const {
+    update += i;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join( volatile double & dst, const volatile double & update ) const {
+    dst += update;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void final( double & update ) const {
+    result() = update;
+  }
+};
+
+template<>
+struct FunctorScalarJoinFinal< 1 > {
+  typedef Kokkos::TeamPolicy<>::member_type team_type;
+
+  Kokkos::View< double > result;
+
+  FunctorScalarJoinFinal( Kokkos::View< double > r ) : result( r ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const team_type & team, double & update ) const {
+    update += 1.0 / team.team_size() * team.league_rank();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join( volatile double & dst, const volatile double & update ) const {
+    dst += update;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void final( double & update ) const {
+    result() = update;
+  }
+};
+
+template< int ISTEAM >
+struct FunctorScalarJoinInit;
+
+template<>
+struct FunctorScalarJoinInit< 0 > {
+  Kokkos::View< double > result;
+
+  FunctorScalarJoinInit( Kokkos::View< double > r ) : result( r ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int & i, double & update ) const {
+    update += i;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join( volatile double & dst, const volatile double & update ) const {
+    dst += update;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void init( double & update ) const {
+    update = 0.0;
+  }
+};
+
+template<>
+struct FunctorScalarJoinInit< 1 > {
+  typedef Kokkos::TeamPolicy<>::member_type team_type;
+
+  Kokkos::View< double > result;
+
+  FunctorScalarJoinInit( Kokkos::View< double > r ) : result( r ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const team_type & team, double & update ) const {
+    update += 1.0 / team.team_size() * team.league_rank();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join( volatile double & dst, const volatile double & update ) const {
+    dst += update;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void init( double & update ) const {
+    update = 0.0;
+  }
+};
+
+template< int ISTEAM >
+struct FunctorScalarJoinFinalInit;
+
+template<>
+struct FunctorScalarJoinFinalInit< 0 > {
+  Kokkos::View<double> result;
+
+  FunctorScalarJoinFinalInit( Kokkos::View< double > r ) : result( r ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int & i, double & update ) const {
+    update += i;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join( volatile double & dst, const volatile double & update ) const {
+    dst += update;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void final( double & update ) const {
+    result() = update;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void init( double & update ) const {
+    update = 0.0;
+  }
+};
+
+template<>
+struct FunctorScalarJoinFinalInit< 1 > {
+  typedef Kokkos::TeamPolicy<>::member_type team_type;
+
+  Kokkos::View< double > result;
+
+  FunctorScalarJoinFinalInit( Kokkos::View< double > r ) : result( r ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const team_type & team, double & update ) const {
+    update += 1.0 / team.team_size() * team.league_rank();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join( volatile double & dst, const volatile double & update ) const {
+    dst += update;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void final( double & update ) const {
+    result() = update;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void init( double & update ) const {
+    update = 0.0;
+  }
+};
+
+struct Functor1 {
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int & i, double & update ) const {
+    update += i;
+  }
+};
+
+struct Functor2 {
+  typedef double value_type[];
+
+  const unsigned value_count;
+
+  Functor2( unsigned n ) : value_count( n ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const unsigned & i, double update[] ) const {
+    for ( unsigned j = 0; j < value_count; j++ ) {
+      update[j] += i;
+    }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void init( double dst[] ) const
+  {
+    for ( unsigned i = 0; i < value_count; ++i ) dst[i] = 0;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join( volatile double dst[],
+             const volatile double src[] ) const
+  {
+    for ( unsigned i = 0; i < value_count; ++i ) dst[i] += src[i];
+  }
+};
+
+} // namespace ReduceCombinatorical
+
+template< class ExecSpace = Kokkos::DefaultExecutionSpace >
+struct TestReduceCombinatoricalInstantiation {
+  template< class ... Args >
+  static void CallParallelReduce( Args... args ) {
+    Kokkos::parallel_reduce( args... );
+  }
+
+  template< class ... Args >
+  static void AddReturnArgument( Args... args ) {
+    Kokkos::View< double, Kokkos::HostSpace > result_view( "ResultView" );
+    double expected_result = 1000.0 * 999.0 / 2.0;
+
+    double value = 0;
+    Kokkos::parallel_reduce( args..., value );
+    ASSERT_EQ( expected_result, value );
+
+    result_view() = 0;
+    CallParallelReduce( args..., result_view );
+    ASSERT_EQ( expected_result, result_view() );
+
+    value = 0;
+    CallParallelReduce( args..., Kokkos::View< double, Kokkos::HostSpace, Kokkos::MemoryTraits<Kokkos::Unmanaged> >( &value ) );
+    ASSERT_EQ( expected_result, value );
+
+    result_view() = 0;
+    const Kokkos::View< double, Kokkos::HostSpace, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_const_um = result_view;
+    CallParallelReduce( args..., result_view_const_um );
+    ASSERT_EQ( expected_result, result_view_const_um() );
+
+    value = 0;
+    CallParallelReduce( args..., Test::ReduceCombinatorical::AddPlus< double >( value ) );
+    if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) && ( ExecSpace::concurrency() > 1 ) ) {
+      ASSERT_TRUE( expected_result < value );
+    }
+    else if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) || ( ExecSpace::concurrency() > 1 ) ) {
+      ASSERT_TRUE( expected_result <= value );
+    }
+    else {
+      ASSERT_EQ( expected_result, value );
+    }
+
+    value = 0;
+    Test::ReduceCombinatorical::AddPlus< double > add( value );
+    CallParallelReduce( args..., add );
+    if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) && ( ExecSpace::concurrency() > 1 ) ) {
+      ASSERT_TRUE( expected_result < value );
+    }
+    else if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) || ( ExecSpace::concurrency() > 1 ) ) {
+      ASSERT_TRUE( expected_result <= value );
+    }
+    else {
+      ASSERT_EQ( expected_result, value );
+    }
+  }
+
+  template< class ... Args >
+  static void AddLambdaRange( void*, Args... args ) {
+    AddReturnArgument( args..., KOKKOS_LAMBDA ( const int & i, double & lsum ) {
+      lsum += i;
+    });
+  }
+
+  template< class ... Args >
+  static void AddLambdaTeam( void*, Args... args ) {
+    AddReturnArgument( args..., KOKKOS_LAMBDA ( const Kokkos::TeamPolicy<>::member_type & team, double & update ) {
+      update += 1.0 / team.team_size() * team.league_rank();
+    });
+  }
+
+  template< class ... Args >
+  static void AddLambdaRange( Kokkos::InvalidType, Args... args ) {}
+
+  template< class ... Args >
+  static void AddLambdaTeam( Kokkos::InvalidType, Args... args ) {}
+
+  template< int ISTEAM, class ... Args >
+  static void AddFunctor( Args... args ) {
+    Kokkos::View< double > result_view( "FunctorView" );
+    auto h_r = Kokkos::create_mirror_view( result_view );
+    Test::ReduceCombinatorical::FunctorScalar< ISTEAM > functor( result_view );
+    double expected_result = 1000.0 * 999.0 / 2.0;
+
+    AddReturnArgument( args..., functor );
+    AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalar< ISTEAM >( result_view ) );
+    AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalarInit< ISTEAM >( result_view ) );
+    AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalarJoin< ISTEAM >( result_view ) );
+    AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalarJoinInit< ISTEAM >( result_view ) );
+
+    h_r() = 0;
+    Kokkos::deep_copy( result_view, h_r );
+    CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarFinal< ISTEAM >( result_view ) );
+    Kokkos::deep_copy( h_r, result_view );
+    ASSERT_EQ( expected_result, h_r() );
+
+    h_r() = 0;
+    Kokkos::deep_copy( result_view, h_r );
+    CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarJoinFinal< ISTEAM >( result_view ) );
+    Kokkos::deep_copy( h_r, result_view );
+    ASSERT_EQ( expected_result, h_r() );
+
+    h_r() = 0;
+    Kokkos::deep_copy( result_view, h_r );
+    CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarJoinFinalInit< ISTEAM >( result_view ) );
+    Kokkos::deep_copy( h_r, result_view );
+    ASSERT_EQ( expected_result, h_r() );
+  }
+
+  template< class ... Args >
+  static void AddFunctorLambdaRange( Args... args ) {
+    AddFunctor< 0, Args... >( args... );
+#ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+    AddLambdaRange( typename std::conditional< std::is_same<ExecSpace, Kokkos::DefaultExecutionSpace>::value, void*, Kokkos::InvalidType >::type(), args... );
+#endif
+  }
+
+  template< class ... Args >
+  static void AddFunctorLambdaTeam( Args... args ) {
+    AddFunctor< 1, Args... >( args... );
+#ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+    AddLambdaTeam( typename std::conditional< std::is_same<ExecSpace, Kokkos::DefaultExecutionSpace>::value, void*, Kokkos::InvalidType >::type(), args... );
+#endif
+  }
+
+  template< class ... Args >
+  static void AddPolicy( Args... args ) {
+    int N = 1000;
+    Kokkos::RangePolicy< ExecSpace > policy( 0, N );
+
+    AddFunctorLambdaRange( args..., 1000 );
+    AddFunctorLambdaRange( args..., N );
+    AddFunctorLambdaRange( args..., policy );
+    AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace >( 0, N ) );
+    AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( 0, N ) );
+    AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Static> >( 0, N ).set_chunk_size( 10 ) );
+    AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( 0, N ).set_chunk_size( 10 ) );
+
+    AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace >( N, Kokkos::AUTO ) );
+    AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( N, Kokkos::AUTO ) );
+    AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace, Kokkos::Schedule<Kokkos::Static> >( N, Kokkos::AUTO ).set_chunk_size( 10 ) );
+    AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( N, Kokkos::AUTO ).set_chunk_size( 10 ) );
+  }
+
+  static void execute_a() {
+    AddPolicy();
+  }
+
+  static void execute_b() {
+    std::string s( "Std::String" );
+    AddPolicy( s.c_str() );
+    AddPolicy( "Char Constant" );
+  }
+
+  static void execute_c() {
+    std::string s( "Std::String" );
+    AddPolicy( s );
+  }
+};
+
+} // namespace Test
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestScan.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestScan.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestScan.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestScan.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,7 +41,8 @@
 //@HEADER
 */
 
-#include <stdio.h>
+#include <Kokkos_Core.hpp>
+#include <cstdio>
 
 namespace Test {
 
@@ -113,4 +114,29 @@
   }
 };
 
+TEST_F( TEST_CATEGORY, scan )
+{
+  TestScan< TEST_EXECSPACE >::test_range( 1, 1000 );
+  TestScan< TEST_EXECSPACE >( 0 );
+  TestScan< TEST_EXECSPACE >( 100000 );
+  TestScan< TEST_EXECSPACE >( 10000000 );
+  TEST_EXECSPACE::fence();
+}
+
+
+/*TEST_F( TEST_CATEGORY, scan_small )
+{
+  typedef TestScan< TEST_EXECSPACE, Kokkos::Impl::ThreadsExecUseScanSmall > TestScanFunctor;
+
+  for ( int i = 0; i < 1000; ++i ) {
+    TestScanFunctor( 10 );
+    TestScanFunctor( 10000 );
+  }
+  TestScanFunctor( 1000000 );
+  TestScanFunctor( 10000000 );
+
+  TEST_EXECSPACE::fence();
+}*/
+
+
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestTaskScheduler.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestTaskScheduler.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestTaskScheduler.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,11 +44,13 @@
 #ifndef KOKKOS_UNITTEST_TASKSCHEDULER_HPP
 #define KOKKOS_UNITTEST_TASKSCHEDULER_HPP
 
-#include <stdio.h>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+#include <Kokkos_Core.hpp>
+#include <cstdio>
 #include <iostream>
 #include <cmath>
 
-#if defined( KOKKOS_ENABLE_TASKDAG )
 
 namespace TestTaskScheduler {
 
@@ -137,9 +139,15 @@
   {
     typedef typename sched_type::memory_space memory_space;
 
-    enum { Log2_SuperBlockSize = 12 };
-
-    sched_type root_sched( memory_space(), MemoryCapacity, Log2_SuperBlockSize );
+    enum { MinBlockSize   =   64 };
+    enum { MaxBlockSize   = 1024 };
+    enum { SuperBlockSize = 1u << 12 };
+
+    sched_type root_sched( memory_space()
+                         , MemoryCapacity
+                         , MinBlockSize
+                         , MaxBlockSize
+                         , SuperBlockSize );
 
     future_type f = Kokkos::host_spawn( Kokkos::TaskSingle( root_sched )
                                       , TestFib( root_sched, i ) );
@@ -169,6 +177,54 @@
 namespace TestTaskScheduler {
 
 template< class Space >
+struct TestTaskSpawn {
+  typedef Kokkos::TaskScheduler< Space >  sched_type;
+  typedef Kokkos::Future< Space >         future_type;
+  typedef void                            value_type;
+
+  sched_type   m_sched ;
+  future_type  m_future ;
+
+  KOKKOS_INLINE_FUNCTION
+  TestTaskSpawn( const sched_type & arg_sched
+               , const future_type & arg_future
+               )
+    : m_sched( arg_sched )
+    , m_future( arg_future )
+    {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( typename sched_type::member_type & )
+  {
+    if ( ! m_future.is_null() ) {
+      Kokkos::task_spawn( Kokkos::TaskSingle( m_sched ) , TestTaskSpawn( m_sched , future_type() ) );
+    }
+  }
+
+  static void run()
+  {
+    typedef typename sched_type::memory_space memory_space;
+
+    // enum { MemoryCapacity = 4000 }; // Triggers infinite loop in memory pool.
+    enum { MemoryCapacity = 16000 };
+    enum { MinBlockSize   =   64 };
+    enum { MaxBlockSize   = 1024 };
+    enum { SuperBlockSize = 1u << 12 };
+
+    sched_type sched( memory_space()
+                    , MemoryCapacity
+                    , MinBlockSize
+                    , MaxBlockSize
+                    , SuperBlockSize );
+
+    auto f = Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestTaskSpawn( sched, future_type() ) );
+    Kokkos::host_spawn( Kokkos::TaskSingle( f ), TestTaskSpawn( sched, f ) );
+
+    Kokkos::wait( sched );
+  }
+};
+
+template< class Space >
 struct TestTaskDependence {
   typedef Kokkos::TaskScheduler< Space >  sched_type;
   typedef Kokkos::Future< Space >         future_type;
@@ -220,8 +276,15 @@
 
     // enum { MemoryCapacity = 4000 }; // Triggers infinite loop in memory pool.
     enum { MemoryCapacity = 16000 };
-    enum { Log2_SuperBlockSize = 12 };
-    sched_type sched( memory_space(), MemoryCapacity, Log2_SuperBlockSize );
+    enum { MinBlockSize   =   64 };
+    enum { MaxBlockSize   = 1024 };
+    enum { SuperBlockSize = 1u << 12 };
+
+    sched_type sched( memory_space()
+                    , MemoryCapacity
+                    , MinBlockSize
+                    , MaxBlockSize
+                    , SuperBlockSize );
 
     accum_type accum( "accum" );
 
@@ -326,12 +389,7 @@
     tot = 0;
     Kokkos::parallel_reduce( Kokkos::TeamThreadRange( member, begin, end )
                            , [&] ( int i, long & res ) { res += parfor_result[i]; }
-#if 0
-                           , Kokkos::Sum( tot )
-#else
-                           , [] ( long & dst, const long & src ) { dst += src; }
-                           , tot
-#endif
+                           , Kokkos::Experimental::Sum<long>( tot )
                            );
 
     Kokkos::parallel_for( Kokkos::TeamThreadRange( member, begin, end )
@@ -403,6 +461,7 @@
       parreduce_check[i] += result - expected;
     });
 */
+
   }
 
   static void run( long n )
@@ -411,7 +470,15 @@
     //const unsigned memory_capacity = 100000; // Fails with SPAN=1 for serial and OMP.
     const unsigned memory_capacity = 400000;
 
-    sched_type root_sched( typename sched_type::memory_space(), memory_capacity );
+    enum { MinBlockSize   =   64 };
+    enum { MaxBlockSize   = 1024 };
+    enum { SuperBlockSize = 1u << 12 };
+
+    sched_type root_sched( typename sched_type::memory_space()
+                         , memory_capacity
+                         , MinBlockSize
+                         , MaxBlockSize
+                         , SuperBlockSize );
 
     view_type root_parfor_result( "parfor_result", n + 1 );
     view_type root_parreduce_check( "parreduce_check", n + 1 );
@@ -443,24 +510,31 @@
     Kokkos::deep_copy( host_parscan_result, root_parscan_result );
     Kokkos::deep_copy( host_parscan_check, root_parscan_check );
 
+    long error_count = 0 ;
+
     for ( long i = 0; i <= n; ++i ) {
       const long answer = i;
 
       if ( host_parfor_result( i ) != answer ) {
+        ++error_count ;
         std::cerr << "TestTaskTeam::run ERROR parallel_for result(" << i << ") = "
                   << host_parfor_result( i ) << " != " << answer << std::endl;
       }
 
       if ( host_parreduce_check( i ) != 0 ) {
+        ++error_count ;
         std::cerr << "TestTaskTeam::run ERROR parallel_reduce check(" << i << ") = "
                   << host_parreduce_check( i ) << " != 0" << std::endl;
       }
 
       if ( host_parscan_check( i ) != 0 ) {
+        ++error_count ;
         std::cerr << "TestTaskTeam::run ERROR parallel_scan check(" << i << ") = "
                   << host_parscan_check( i ) << " != 0" << std::endl;
       }
     }
+
+    ASSERT_EQ( 0L , error_count );
   }
 };
 
@@ -524,8 +598,15 @@
     //const unsigned memory_capacity = 10000; // Causes memory pool infinite loop.
     const unsigned memory_capacity = 100000;
 
+    enum { MinBlockSize   =   64 };
+    enum { MaxBlockSize   = 1024 };
+    enum { SuperBlockSize = 1u << 12 };
+
     sched_type root_sched( typename sched_type::memory_space()
-                          , memory_capacity );
+                         , memory_capacity
+                         , MinBlockSize
+                         , MaxBlockSize
+                         , SuperBlockSize );
 
     view_type root_result( "result", n + 1 );
 
@@ -556,6 +637,41 @@
 
 } // namespace TestTaskScheduler
 
-#endif // #if defined( KOKKOS_ENABLE_TASKDAG )
+namespace Test {
+
+TEST_F( TEST_CATEGORY, task_fib )
+{
+  const int N = 24 ; // 25 triggers tbd bug on Cuda/Pascal
+  for ( int i = 0; i < N; ++i ) {
+    TestTaskScheduler::TestFib< TEST_EXECSPACE >::run( i , ( i + 1 ) * ( i + 1 ) * 10000 );
+  }
+}
 
+#if defined(KOKKOS_ARCH_MAXWELL) || defined(KOKKOS_ARCH_PASCAL)
+  // TODO: Resolve bug in task DAG for Pascal
+  #define KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
+#endif
+
+#ifndef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
+
+TEST_F( TEST_CATEGORY, task_depend )
+{
+  for ( int i = 0; i < 25; ++i ) {
+    TestTaskScheduler::TestTaskDependence< TEST_EXECSPACE >::run( i );
+  }
+}
+
+TEST_F( TEST_CATEGORY, task_team )
+{
+  TestTaskScheduler::TestTaskTeam< TEST_EXECSPACE >::run( 1000 );
+  //TestTaskScheduler::TestTaskTeamValue< TEST_EXECSPACE >::run( 1000 ); // Put back after testing.
+}
+
+#else //ndef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
+#undef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
+#endif //ndef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
+
+}
+#endif // #if defined( KOKKOS_ENABLE_TASKDAG )
 #endif // #ifndef KOKKOS_UNITTEST_TASKSCHEDULER_HPP
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestTeam.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestTeam.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestTeam.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestTeam.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,7 +41,7 @@
 //@HEADER
 */
 
-#include <stdio.h>
+#include <cstdio>
 #include <stdexcept>
 #include <sstream>
 #include <iostream>
@@ -308,7 +308,8 @@
     }
 
     // Team max:
-    const int long m = ind.team_reduce( (long int) ( ind.league_rank() + ind.team_rank() ), JoinMax() );
+    int long m = (long int) ( ind.league_rank() + ind.team_rank() );
+    ind.team_reduce(  Kokkos::Experimental::Max<int long>(m) );
 
     if ( m != ind.league_rank() + ( ind.team_size() - 1 ) ) {
       printf( "ScanTeamFunctor[%d.%d of %d.%d] reduce_max_answer(%ld) != reduce_max(%ld)\n",
@@ -491,6 +492,7 @@
 namespace Test {
 
 #if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
 template< class MemorySpace, class ExecSpace, class ScheduleType >
 struct TestLambdaSharedTeam {
   TestLambdaSharedTeam() { run(); }
@@ -558,6 +560,7 @@
   }
 };
 #endif
+#endif
 
 } // namespace Test
 
@@ -655,7 +658,7 @@
 
     int thread_scratch_size = Functor::shared_int_array_type::shmem_size( Functor::SHARED_THREAD_COUNT );
 
-    Kokkos::parallel_reduce( team_exec.set_scratch_size( 0, Kokkos::PerTeam( team_scratch_size ),
+    Kokkos::parallel_reduce( team_exec.set_scratch_size( 1, Kokkos::PerTeam( team_scratch_size ),
                                                          Kokkos::PerThread( thread_scratch_size ) ),
                              Functor(), result_type( & error_count ) );
 
@@ -866,6 +869,7 @@
 template< class ExecSpace, class ScheduleType >
 void test_team_mulit_level_scratch_test_lambda() {
 #ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
   Kokkos::View< int, ExecSpace, Kokkos::MemoryTraits<Kokkos::Atomic> > errors;
   Kokkos::View< int, ExecSpace > d_errors( "Errors" );
   errors = d_errors;
@@ -899,6 +903,7 @@
   ASSERT_EQ( error, 0 );
   Kokkos::fence();
 #endif
+#endif
 }
 
 } // namespace Test
@@ -944,4 +949,5 @@
   }
 };
 
+
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestTeamVector.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestTeamVector.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestTeamVector.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestTeamVector.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -76,6 +76,14 @@
   }
 
   KOKKOS_INLINE_FUNCTION
+  my_complex & operator=( const volatile my_complex & src ) {
+    re = src.re;
+    im = src.im;
+    dummy = src.dummy;
+    return *this ;
+  }
+
+  KOKKOS_INLINE_FUNCTION
   my_complex( const volatile my_complex & src ) {
     re = src.re;
     im = src.im;
@@ -159,6 +167,20 @@
     return re;
   }
 };
+}
+
+namespace Kokkos {
+template<>
+struct reduction_identity<TestTeamVector::my_complex > {
+  typedef reduction_identity<double> t_red_ident;
+  KOKKOS_FORCEINLINE_FUNCTION static TestTeamVector::my_complex sum()
+      {return TestTeamVector::my_complex(t_red_ident::sum());}
+  KOKKOS_FORCEINLINE_FUNCTION static TestTeamVector::my_complex prod()
+      {return TestTeamVector::my_complex(t_red_ident::prod());}
+};
+}
+
+namespace TestTeamVector {
 
 template< typename Scalar, class ExecutionSpace >
 struct functor_team_for {
@@ -267,13 +289,13 @@
 };
 
 template< typename Scalar, class ExecutionSpace >
-struct functor_team_reduce_join {
+struct functor_team_reduce_reducer {
   typedef Kokkos::TeamPolicy< ExecutionSpace > policy_type;
   typedef ExecutionSpace execution_space;
 
   Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag;
 
-  functor_team_reduce_join( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
+  functor_team_reduce_reducer( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
 
   unsigned team_shmem_size( int team_size ) const { return team_size * 13 * sizeof( Scalar ) + 8; }
 
@@ -285,8 +307,7 @@
     {
       val += i - team.league_rank() + team.league_size() + team.team_size();
     },
-      [] ( volatile Scalar & val, const volatile Scalar & src ) { val += src; },
-      value
+      Kokkos::Experimental::Sum<Scalar>(value)
     );
 
     team.team_barrier();
@@ -300,7 +321,7 @@
       }
 
       if ( test != value ) {
-        printf( "FAILED team_vector_parallel_reduce_join %i %i %f %f\n",
+        printf( "FAILED team_vector_parallel_reduce_reducer %i %i %f %f\n",
                 team.league_rank(), team.team_rank(),
                 static_cast<double>( test ), static_cast<double>( value ) );
 
@@ -420,13 +441,13 @@
 };
 
 template< typename Scalar, class ExecutionSpace >
-struct functor_team_vector_reduce_join {
+struct functor_team_vector_reduce_reducer {
   typedef Kokkos::TeamPolicy< ExecutionSpace > policy_type;
   typedef ExecutionSpace execution_space;
 
   Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag;
 
-  functor_team_vector_reduce_join( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
+  functor_team_vector_reduce_reducer( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
 
   unsigned team_shmem_size( int team_size ) const { return team_size * 13 * sizeof( Scalar ) + 8; }
 
@@ -438,8 +459,7 @@
     {
       val += i - team.league_rank() + team.league_size() + team.team_size();
     },
-      [] ( volatile Scalar & val, const volatile Scalar & src ) { val += src; },
-      value
+      Kokkos::Experimental::Sum<Scalar>(value)
     );
 
     team.team_barrier();
@@ -453,7 +473,7 @@
       }
 
       if ( test != value ) {
-        printf( "FAILED team_vector_parallel_reduce_join %i %i %f %f\n",
+        printf( "FAILED team_vector_parallel_reduce_reducer %i %i %f %f\n",
                 team.league_rank(), team.team_rank(),
                 static_cast<double>( test ), static_cast<double>( value ) );
 
@@ -590,13 +610,13 @@
 };
 
 template< typename Scalar, class ExecutionSpace >
-struct functor_vec_red_join {
+struct functor_vec_red_reducer {
   typedef Kokkos::TeamPolicy< ExecutionSpace > policy_type;
   typedef ExecutionSpace execution_space;
 
   Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag;
 
-  functor_vec_red_join( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
+  functor_vec_red_reducer( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
 
   KOKKOS_INLINE_FUNCTION
   void operator()( typename policy_type::member_type team ) const {
@@ -608,9 +628,7 @@
     Kokkos::parallel_reduce( Kokkos::ThreadVectorRange( team, 13 ), [&] ( int i, Scalar & val )
     {
       val *= ( i % 5 + 1 );
-    },
-      [&] ( Scalar & val, const Scalar & src ) { val *= src; },
-      value
+    }, Kokkos::Experimental::Prod<Scalar>(value)
     );
 
     Kokkos::single( Kokkos::PerThread( team ), [&] ()
@@ -620,7 +638,7 @@
       for ( int i = 0; i < 13; i++ ) test *= ( i % 5 + 1 );
 
       if ( test != value ) {
-        printf( "FAILED vector_par_reduce_join %i %i %f %f\n",
+        printf( "FAILED vector_par_reduce_reducer %i %i %f %f\n",
                 team.league_rank(), team.team_rank(), (double) test, (double) value );
 
         flag() = 1;
@@ -685,8 +703,13 @@
                           functor_vec_red< Scalar, ExecutionSpace >( d_flag ) );
   }
   else if ( test == 1 ) {
+    #if defined(KOKKOS_ENABLE_CUDA)
+    #if defined(KOKKOS_CUDA_CLANG_WORKAROUND) || defined(KOKKOS_ARCH_PASCAL)
+    if(!std::is_same<ExecutionSpace,Kokkos::Cuda>::value)
+    #endif
+    #endif
     Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ),
-                          functor_vec_red_join< Scalar, ExecutionSpace >( d_flag ) );
+                          functor_vec_red_reducer< Scalar, ExecutionSpace >( d_flag ) );
   }
   else if ( test == 2 ) {
     Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ),
@@ -710,7 +733,7 @@
   }
   else if ( test == 7 ) {
     Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size ),
-                          functor_team_reduce_join< Scalar, ExecutionSpace >( d_flag ) );
+                          functor_team_reduce_reducer< Scalar, ExecutionSpace >( d_flag ) );
   }
   else if ( test == 8 ) {
     Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ),
@@ -722,7 +745,7 @@
   }
   else if ( test == 10 ) {
     Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ),
-                          functor_team_vector_reduce_join< Scalar, ExecutionSpace >( d_flag ) );
+                          functor_team_vector_reduce_reducer< Scalar, ExecutionSpace >( d_flag ) );
   }
 
   Kokkos::deep_copy( h_flag, d_flag );
@@ -743,3 +766,129 @@
 }
 
 } // namespace TestTeamVector
+
+namespace Test {
+
+// Computes y^T*A*x
+// ( modified from kokkos-tutorials/GTC2016/Exercises/ThreeLevelPar )
+
+#if ( ! defined( KOKKOS_ENABLE_CUDA ) ) || (defined( KOKKOS_ENABLE_CUDA_LAMBDA ) && (8000 <= CUDA_VERSION))
+
+template< typename ScalarType, class DeviceType >
+class TestTripleNestedReduce
+{
+public:
+  typedef DeviceType execution_space;
+  typedef typename execution_space::size_type size_type;
+
+  TestTripleNestedReduce( const size_type & nrows, const size_type & ncols
+                        , const size_type & team_size, const size_type & vector_length )
+  {
+    run_test( nrows, ncols, team_size, vector_length );
+  }
+
+  void run_test( const size_type & nrows, const size_type & ncols
+               , const size_type & team_size, const size_type & vector_length )
+  {
+    //typedef Kokkos::LayoutLeft Layout;
+    typedef Kokkos::LayoutRight Layout;
+
+    typedef Kokkos::View< ScalarType*, DeviceType >            ViewVector;
+    typedef Kokkos::View< ScalarType**, Layout, DeviceType >   ViewMatrix;
+
+    ViewVector y( "y", nrows );
+    ViewVector x( "x", ncols );
+    ViewMatrix A( "A", nrows, ncols );
+
+    typedef Kokkos::RangePolicy<DeviceType> range_policy;
+
+    // Initialize y vector.
+    Kokkos::parallel_for( range_policy( 0, nrows ), KOKKOS_LAMBDA ( const int i ) { y( i ) = 1; } );
+
+    // Initialize x vector.
+    Kokkos::parallel_for( range_policy( 0, ncols ), KOKKOS_LAMBDA ( const int i ) { x( i ) = 1; } );
+
+    typedef Kokkos::TeamPolicy< DeviceType >                        team_policy;
+    typedef typename Kokkos::TeamPolicy< DeviceType >::member_type  member_type;
+
+    // Initialize A matrix, note 2D indexing computation.
+    Kokkos::parallel_for( team_policy( nrows, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type & teamMember ) {
+      const int j = teamMember.league_rank();
+      Kokkos::parallel_for( Kokkos::TeamThreadRange( teamMember, ncols ), [&] ( const int i ) {
+        A( j, i ) = 1;
+      } );
+    } );
+
+    // Three level parallelism kernel to force caching of vector x.
+    ScalarType result = 0.0;
+    int chunk_size = 128;
+    Kokkos::parallel_reduce( team_policy( nrows / chunk_size, team_size, vector_length ),
+                             KOKKOS_LAMBDA ( const member_type & teamMember, double & update ) {
+      const int row_start = teamMember.league_rank() * chunk_size;
+      const int row_end   = row_start + chunk_size;
+      Kokkos::parallel_for( Kokkos::TeamThreadRange( teamMember, row_start, row_end ), [&] ( const int i ) {
+        ScalarType sum_i = 0.0;
+        Kokkos::parallel_reduce( Kokkos::ThreadVectorRange( teamMember, ncols ), [&] ( const int j, ScalarType &innerUpdate ) {
+          innerUpdate += A( i, j ) * x( j );
+        }, sum_i );
+        Kokkos::single( Kokkos::PerThread( teamMember ), [&] () {
+          update += y( i ) * sum_i;
+        } );
+      } );
+    }, result );
+
+    const ScalarType solution = (ScalarType) nrows * (ScalarType) ncols;
+    ASSERT_EQ( solution, result );
+  }
+};
+
+#else // #if ( ! defined( KOKKOS_ENABLE_CUDA ) ) || defined( KOKKOS_ENABLE_CUDA_LAMBDA )
+
+template< typename ScalarType, class DeviceType >
+class TestTripleNestedReduce
+{
+public:
+  typedef DeviceType execution_space;
+  typedef typename execution_space::size_type size_type;
+
+  TestTripleNestedReduce( const size_type &, const size_type
+                        , const size_type &, const size_type )
+  {}
+};
+
+#endif
+        
+#if !defined(KOKKOS_CUDA_CLANG_WORKAROUND)
+TEST_F( TEST_CATEGORY, team_vector )
+{
+  ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 0 ) ) );
+  ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 1 ) ) );
+  ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 2 ) ) );
+  ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 3 ) ) );
+  ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 4 ) ) );
+  ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 5 ) ) );
+  ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 6 ) ) );
+  ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 7 ) ) );
+  ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 8 ) ) );
+  ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 9 ) ) );
+  ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 10 ) ) );
+}
+#endif
+
+#ifdef KOKKOS_COMPILER_GNU
+#if ( KOKKOS_COMPILER_GNU == 472 )
+#define SKIP_TEST
+#endif
+#endif
+
+#if !defined(KOKKOS_CUDA_CLANG_WORKAROUND)
+#ifndef SKIP_TEST
+TEST_F( TEST_CATEGORY, triple_nested_parallelism )
+{
+  TestTripleNestedReduce< double, TEST_EXECSPACE >( 8192, 2048, 32, 32 );
+  TestTripleNestedReduce< double, TEST_EXECSPACE >( 8192, 2048, 32, 16 );
+  TestTripleNestedReduce< double, TEST_EXECSPACE >( 8192, 2048, 16, 16 );
+}
+#endif
+#endif
+}
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestTemplateMetaFunctions.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestTemplateMetaFunctions.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestTemplateMetaFunctions.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestTemplateMetaFunctions.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -206,3 +206,11 @@
 }
 
 } // namespace
+
+namespace Test {
+TEST_F( TEST_CATEGORY, template_meta_functions )
+{
+  TestTemplateMetaFunctions< int, TEST_EXECSPACE >();
+}
+}
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestTile.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestTile.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestTile.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestTile.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -139,4 +139,31 @@
 
 } // namespace TestTile
 
+namespace Test {
+TEST_F( TEST_CATEGORY, tile_layout )
+{
+  TestTile::test< TEST_EXECSPACE, 1, 1 >( 1, 1 );
+  TestTile::test< TEST_EXECSPACE, 1, 1 >( 2, 3 );
+  TestTile::test< TEST_EXECSPACE, 1, 1 >( 9, 10 );
+
+  TestTile::test< TEST_EXECSPACE, 2, 2 >( 1, 1 );
+  TestTile::test< TEST_EXECSPACE, 2, 2 >( 2, 3 );
+  TestTile::test< TEST_EXECSPACE, 2, 2 >( 4, 4 );
+  TestTile::test< TEST_EXECSPACE, 2, 2 >( 9, 9 );
+
+  TestTile::test< TEST_EXECSPACE, 2, 4 >( 9, 9 );
+  TestTile::test< TEST_EXECSPACE, 4, 2 >( 9, 9 );
+
+  TestTile::test< TEST_EXECSPACE, 4, 4 >( 1, 1 );
+  TestTile::test< TEST_EXECSPACE, 4, 4 >( 4, 4 );
+  TestTile::test< TEST_EXECSPACE, 4, 4 >( 9, 9 );
+  TestTile::test< TEST_EXECSPACE, 4, 4 >( 9, 11 );
+
+  TestTile::test< TEST_EXECSPACE, 8, 8 >( 1, 1 );
+  TestTile::test< TEST_EXECSPACE, 8, 8 >( 4, 4 );
+  TestTile::test< TEST_EXECSPACE, 8, 8 >( 9, 9 );
+  TestTile::test< TEST_EXECSPACE, 8, 8 >( 9, 11 );
+}
+
+}
 #endif //TEST_TILE_HPP
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestViewAPI.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestViewAPI.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestViewAPI.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestViewAPI.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -68,8 +68,8 @@
 {
   typedef typename DeviceType::execution_space  execution_space;
 
-  static const unsigned N = 100;
-  static const unsigned D = 3;
+  enum { N = 1000 };
+  enum { D = 3 };
 
   typedef Kokkos::View< T*[D], execution_space > view_type;
 
@@ -81,11 +81,6 @@
     , v2( "v2", N )
     {}
 
-  static void testit()
-  {
-    Kokkos::parallel_for( N, TestViewOperator() );
-  }
-
   KOKKOS_INLINE_FUNCTION
   void operator()( const unsigned i ) const
   {
@@ -144,13 +139,11 @@
     , right_alloc( allocation_count( right ) )
     {}
 
-  static void testit()
+  void testit()
   {
-    TestViewOperator_LeftAndRight driver;
-
     int error_flag = 0;
 
-    Kokkos::parallel_reduce( 1, driver, error_flag );
+    Kokkos::parallel_reduce( 1, *this, error_flag );
 
     ASSERT_EQ( error_flag, 0 );
   }
@@ -237,13 +230,12 @@
     , right_alloc( allocation_count( right ) )
     {}
 
-  static void testit()
+  void testit()
   {
-    TestViewOperator_LeftAndRight driver;
 
     int error_flag = 0;
 
-    Kokkos::parallel_reduce( 1, driver, error_flag );
+    Kokkos::parallel_reduce( 1, *this, error_flag );
 
     ASSERT_EQ( error_flag, 0 );
   }
@@ -318,13 +310,12 @@
     , right_alloc( allocation_count( right ) )
     {}
 
-  static void testit()
+  void testit()
   {
-    TestViewOperator_LeftAndRight driver;
 
     int error_flag = 0;
 
-    Kokkos::parallel_reduce( 1, driver, error_flag );
+    Kokkos::parallel_reduce( 1, *this, error_flag );
 
     ASSERT_EQ( error_flag, 0 );
   }
@@ -402,13 +393,12 @@
     , right_alloc( allocation_count( right ) )
     {}
 
-  static void testit()
+  void testit()
   {
-    TestViewOperator_LeftAndRight driver;
 
     int error_flag = 0;
 
-    Kokkos::parallel_reduce( 1, driver, error_flag );
+    Kokkos::parallel_reduce( 1, *this, error_flag );
 
     ASSERT_EQ( error_flag, 0 );
   }
@@ -485,13 +475,12 @@
     , right_alloc( allocation_count( right ) )
     {}
 
-  static void testit()
+  void testit()
   {
-    TestViewOperator_LeftAndRight driver;
 
     int error_flag = 0;
 
-    Kokkos::parallel_reduce( 1, driver, error_flag );
+    Kokkos::parallel_reduce( 1, *this, error_flag );
 
     ASSERT_EQ( error_flag, 0 );
   }
@@ -565,13 +554,12 @@
     , right_alloc( allocation_count( right ) )
     {}
 
-  static void testit()
+  void testit()
   {
-    TestViewOperator_LeftAndRight driver;
 
     int error_flag = 0;
 
-    Kokkos::parallel_reduce( 1, driver, error_flag );
+    Kokkos::parallel_reduce( 1, *this, error_flag );
 
     ASSERT_EQ( error_flag, 0 );
   }
@@ -650,13 +638,12 @@
     , right_alloc( allocation_count( right ) )
     {}
 
-  static void testit()
+  void testit()
   {
-    TestViewOperator_LeftAndRight driver;
 
     int error_flag = 0;
 
-    Kokkos::parallel_reduce( 1, driver, error_flag );
+    Kokkos::parallel_reduce( 1, *this, error_flag );
 
     ASSERT_EQ( error_flag, 0 );
   }
@@ -733,13 +720,13 @@
     , right_alloc( allocation_count( right ) )
     {}
 
-  static void testit()
+  void testit()
   {
     TestViewOperator_LeftAndRight driver;
 
     int error_flag = 0;
 
-    Kokkos::parallel_reduce( 1, driver, error_flag );
+    Kokkos::parallel_reduce( 1, *this, error_flag );
 
     ASSERT_EQ( error_flag, 0 );
   }
@@ -839,15 +826,18 @@
     run_test_subview_strided();
     run_test_vector();
 
-    TestViewOperator< T, device >::testit();
-    TestViewOperator_LeftAndRight< int[2][3][4][2][3][4][2][3], device >::testit();
-    TestViewOperator_LeftAndRight< int[2][3][4][2][3][4][2], device >::testit();
-    TestViewOperator_LeftAndRight< int[2][3][4][2][3][4], device >::testit();
-    TestViewOperator_LeftAndRight< int[2][3][4][2][3], device >::testit();
-    TestViewOperator_LeftAndRight< int[2][3][4][2], device >::testit();
-    TestViewOperator_LeftAndRight< int[2][3][4], device >::testit();
-    TestViewOperator_LeftAndRight< int[2][3], device >::testit();
-    TestViewOperator_LeftAndRight< int[2], device >::testit();
+
+    {TestViewOperator< T, device > f; Kokkos::parallel_for(int(N0),f);}
+#ifndef KOKKOS_ENABLE_OPENMPTARGET
+    TestViewOperator_LeftAndRight< int[2][3][4][2][3][4][2][3], device > f8; f8.testit();
+    TestViewOperator_LeftAndRight< int[2][3][4][2][3][4][2], device > f7; f7.testit();
+    TestViewOperator_LeftAndRight< int[2][3][4][2][3][4], device >f6; f6.testit();
+    TestViewOperator_LeftAndRight< int[2][3][4][2][3], device >f5; f5.testit();
+    TestViewOperator_LeftAndRight< int[2][3][4][2], device >f4; f4.testit();
+    TestViewOperator_LeftAndRight< int[2][3][4], device >f3; f3.testit();
+    TestViewOperator_LeftAndRight< int[2][3], device >f2; f2.testit();
+    TestViewOperator_LeftAndRight< int[2], device >f1; f1.testit();
+#endif
     TestViewMirror< Kokkos::LayoutLeft, device >::testit();
     TestViewMirror< Kokkos::LayoutRight, device >::testit();
   }
@@ -883,8 +873,9 @@
     Kokkos::deep_copy( dx, hx );
     Kokkos::deep_copy( dy, dx );
     Kokkos::deep_copy( hy, dy );
-
+#ifndef KOKKOS_ENABLE_OPENMPTARGET
     ASSERT_EQ( hx(), hy() );
+#endif
   }
 
   static void run_test()
@@ -1005,7 +996,9 @@
     ASSERT_EQ( dy.dimension_3(), unsigned( N3 ) );
 
     ASSERT_EQ( unmanaged_from_ptr_dx.capacity(), unsigned( N0 ) * unsigned( N1 ) * unsigned( N2 ) * unsigned( N3 ) );
-
+#ifdef KOKKOS_ENABLE_OPENMPTARGET
+return;
+#endif
     hx = Kokkos::create_mirror( dx );
     hy = Kokkos::create_mirror( dy );
 
@@ -1319,4 +1312,67 @@
   }
 };
 
+TEST_F( TEST_CATEGORY, view_api )
+{
+  TestViewAPI< double, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_remap )
+{
+  enum { N0 = 3, N1 = 2, N2 = 8, N3 = 9 };
+
+  #ifdef KOKKOS_ENABLE_CUDA
+    #define EXECSPACE std::conditional<std::is_same<TEST_EXECSPACE,Kokkos::Cuda>::value,Kokkos::CudaHostPinnedSpace,TEST_EXECSPACE>::type
+  #else
+    #ifdef KOKKOS_ENABLE_OPENMPTARGET
+      #define EXECSPACE Kokkos::HostSpace
+    #else
+      #define EXECSPACE TEST_EXECSPACE
+    #endif
+  #endif
+
+  typedef Kokkos::View< double*[N1][N2][N3],
+                        Kokkos::LayoutRight,
+                        EXECSPACE > output_type;
+
+  typedef Kokkos::View< int**[N2][N3],
+                        Kokkos::LayoutLeft,
+                        EXECSPACE > input_type;
+
+  typedef Kokkos::View< int*[N0][N2][N3],
+                        Kokkos::LayoutLeft,
+                        EXECSPACE > diff_type;
+
+  output_type output( "output", N0 );
+  input_type  input ( "input", N0, N1 );
+  diff_type   diff  ( "diff", N0 );
+
+  Kokkos::fence();
+  int value = 0;
+
+  for ( size_t i3 = 0; i3 < N3; ++i3 )
+  for ( size_t i2 = 0; i2 < N2; ++i2 )
+  for ( size_t i1 = 0; i1 < N1; ++i1 )
+  for ( size_t i0 = 0; i0 < N0; ++i0 )
+  {
+    input( i0, i1, i2, i3 ) = ++value;
+  }
+
+  Kokkos::fence();
+  // Kokkos::deep_copy( diff, input ); // Throw with incompatible shape.
+  Kokkos::deep_copy( output, input );
+  Kokkos::fence();
+
+  value = 0;
+
+  for ( size_t i3 = 0; i3 < N3; ++i3 )
+  for ( size_t i2 = 0; i2 < N2; ++i2 )
+  for ( size_t i1 = 0; i1 < N1; ++i1 )
+  for ( size_t i0 = 0; i0 < N0; ++i0 )
+  {
+    ++value;
+    ASSERT_EQ( value, ( (int) output( i0, i1, i2, i3 ) ) );
+  }
+}
+
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestViewMapping.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestViewMapping.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestViewMapping.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestViewMapping.hpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,1463 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <gtest/gtest.h>
-
-#include <stdexcept>
-#include <sstream>
-#include <iostream>
-
-#include <Kokkos_Core.hpp>
-
-namespace Test {
-
-template< class Space >
-void test_view_mapping()
-{
-  typedef typename Space::execution_space ExecSpace;
-
-  typedef Kokkos::Experimental::Impl::ViewDimension<>  dim_0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 2 > dim_s2;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 2, 3 > dim_s2_s3;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 2, 3, 4 > dim_s2_s3_s4;
-
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0 > dim_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 3 > dim_s0_s3;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 3, 4 > dim_s0_s3_s4;
-
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0 > dim_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 4 > dim_s0_s0_s4;
-
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0 > dim_s0_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0 > dim_s0_s0_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0_s0_s0;
-
-  // Fully static dimensions should not be larger than an int.
-  ASSERT_LE( sizeof( dim_0 ), sizeof( int ) );
-  ASSERT_LE( sizeof( dim_s2 ), sizeof( int ) );
-  ASSERT_LE( sizeof( dim_s2_s3 ), sizeof( int ) );
-  ASSERT_LE( sizeof( dim_s2_s3_s4 ), sizeof( int ) );
-
-  // Rank 1 is size_t.
-  ASSERT_EQ( sizeof( dim_s0 ), sizeof( size_t ) );
-  ASSERT_EQ( sizeof( dim_s0_s3 ), sizeof( size_t ) );
-  ASSERT_EQ( sizeof( dim_s0_s3_s4 ), sizeof( size_t ) );
-
-  // Allow for padding.
-  ASSERT_LE( sizeof( dim_s0_s0 ), 2 * sizeof( size_t ) );
-  ASSERT_LE( sizeof( dim_s0_s0_s4 ), 2 * sizeof( size_t ) );
-
-  ASSERT_LE( sizeof( dim_s0_s0_s0 ), 4 * sizeof( size_t ) );
-  ASSERT_EQ( sizeof( dim_s0_s0_s0_s0 ), 4 * sizeof( unsigned ) );
-  ASSERT_LE( sizeof( dim_s0_s0_s0_s0_s0 ), 6 * sizeof( unsigned ) );
-  ASSERT_EQ( sizeof( dim_s0_s0_s0_s0_s0_s0 ), 6 * sizeof( unsigned ) );
-  ASSERT_LE( sizeof( dim_s0_s0_s0_s0_s0_s0_s0 ), 8 * sizeof( unsigned ) );
-  ASSERT_EQ( sizeof( dim_s0_s0_s0_s0_s0_s0_s0_s0 ), 8 * sizeof( unsigned ) );
-
-  static_assert( int( dim_0::rank ) == int( 0 ), "" );
-  static_assert( int( dim_0::rank_dynamic ) == int( 0 ), "" );
-  static_assert( int( dim_0::ArgN0 ) == 1, "" );
-  static_assert( int( dim_0::ArgN1 ) == 1, "" );
-  static_assert( int( dim_0::ArgN2 ) == 1, "" );
-
-  static_assert( int( dim_s2::rank ) == int( 1 ), "" );
-  static_assert( int( dim_s2::rank_dynamic ) == int( 0 ), "" );
-  static_assert( int( dim_s2::ArgN0 ) == 2, "" );
-  static_assert( int( dim_s2::ArgN1 ) == 1, "" );
-
-  static_assert( int( dim_s2_s3::rank ) == int( 2 ), "" );
-  static_assert( int( dim_s2_s3::rank_dynamic ) == int( 0 ), "" );
-  static_assert( int( dim_s2_s3::ArgN0 ) == 2, "" );
-  static_assert( int( dim_s2_s3::ArgN1 ) == 3, "" );
-  static_assert( int( dim_s2_s3::ArgN2 ) == 1, "" );
-
-  static_assert( int( dim_s2_s3_s4::rank ) == int( 3 ), "" );
-  static_assert( int( dim_s2_s3_s4::rank_dynamic ) == int( 0 ), "" );
-  static_assert( int( dim_s2_s3_s4::ArgN0 ) == 2, "" );
-  static_assert( int( dim_s2_s3_s4::ArgN1 ) == 3, "" );
-  static_assert( int( dim_s2_s3_s4::ArgN2 ) == 4, "" );
-  static_assert( int( dim_s2_s3_s4::ArgN3 ) == 1, "" );
-
-  static_assert( int( dim_s0::rank ) == int( 1 ), "" );
-  static_assert( int( dim_s0::rank_dynamic ) == int( 1 ), "" );
-
-  static_assert( int( dim_s0_s3::rank ) == int( 2 ), "" );
-  static_assert( int( dim_s0_s3::rank_dynamic ) == int( 1 ), "" );
-  static_assert( int( dim_s0_s3::ArgN0 ) == 0, "" );
-  static_assert( int( dim_s0_s3::ArgN1 ) == 3, "" );
-
-  static_assert( int( dim_s0_s3_s4::rank ) == int( 3 ), "" );
-  static_assert( int( dim_s0_s3_s4::rank_dynamic ) == int( 1 ), "" );
-  static_assert( int( dim_s0_s3_s4::ArgN0 ) == 0, "" );
-  static_assert( int( dim_s0_s3_s4::ArgN1 ) == 3, "" );
-  static_assert( int( dim_s0_s3_s4::ArgN2 ) == 4, "" );
-
-  static_assert( int( dim_s0_s0_s4::rank ) == int( 3 ), "" );
-  static_assert( int( dim_s0_s0_s4::rank_dynamic ) == int( 2 ), "" );
-  static_assert( int( dim_s0_s0_s4::ArgN0 ) == 0, "" );
-  static_assert( int( dim_s0_s0_s4::ArgN1 ) == 0, "" );
-  static_assert( int( dim_s0_s0_s4::ArgN2 ) == 4, "" );
-
-  static_assert( int( dim_s0_s0_s0::rank ) == int( 3 ), "" );
-  static_assert( int( dim_s0_s0_s0::rank_dynamic ) == int( 3 ), "" );
-
-  static_assert( int( dim_s0_s0_s0_s0::rank ) == int( 4 ), "" );
-  static_assert( int( dim_s0_s0_s0_s0::rank_dynamic ) == int( 4 ), "" );
-
-  static_assert( int( dim_s0_s0_s0_s0_s0::rank ) == int( 5 ), "" );
-  static_assert( int( dim_s0_s0_s0_s0_s0::rank_dynamic ) == int( 5 ), "" );
-
-  static_assert( int( dim_s0_s0_s0_s0_s0_s0::rank ) == int( 6 ), "" );
-  static_assert( int( dim_s0_s0_s0_s0_s0_s0::rank_dynamic ) == int( 6 ), "" );
-
-  static_assert( int( dim_s0_s0_s0_s0_s0_s0_s0::rank ) == int( 7 ), "" );
-  static_assert( int( dim_s0_s0_s0_s0_s0_s0_s0::rank_dynamic ) == int( 7 ), "" );
-
-  static_assert( int( dim_s0_s0_s0_s0_s0_s0_s0_s0::rank ) == int( 8 ), "" );
-  static_assert( int( dim_s0_s0_s0_s0_s0_s0_s0_s0::rank_dynamic ) == int( 8 ), "" );
-
-  dim_s0          d1( 2, 3, 4, 5, 6, 7, 8, 9 );
-  dim_s0_s0       d2( 2, 3, 4, 5, 6, 7, 8, 9 );
-  dim_s0_s0_s0    d3( 2, 3, 4, 5, 6, 7, 8, 9 );
-  dim_s0_s0_s0_s0 d4( 2, 3, 4, 5, 6, 7, 8, 9 );
-
-  ASSERT_EQ( d1.N0, 2 );
-  ASSERT_EQ( d2.N0, 2 );
-  ASSERT_EQ( d3.N0, 2 );
-  ASSERT_EQ( d4.N0, 2 );
-
-  ASSERT_EQ( d1.N1, 1 );
-  ASSERT_EQ( d2.N1, 3 );
-  ASSERT_EQ( d3.N1, 3 );
-  ASSERT_EQ( d4.N1, 3 );
-
-  ASSERT_EQ( d1.N2, 1 );
-  ASSERT_EQ( d2.N2, 1 );
-  ASSERT_EQ( d3.N2, 4 );
-  ASSERT_EQ( d4.N2, 4 );
-
-  ASSERT_EQ( d1.N3, 1 );
-  ASSERT_EQ( d2.N3, 1 );
-  ASSERT_EQ( d3.N3, 1 );
-  ASSERT_EQ( d4.N3, 5 );
-
-  //----------------------------------------
-
-  typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s0, Kokkos::LayoutStride > stride_s0_s0_s0;
-
-  //----------------------------------------
-  // Static dimension.
-  {
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s2_s3_s4, Kokkos::LayoutLeft > left_s2_s3_s4;
-
-    ASSERT_EQ( sizeof( left_s2_s3_s4 ), sizeof( dim_s2_s3_s4 ) );
-
-    left_s2_s3_s4 off3;
-
-    stride_s0_s0_s0 stride3( off3 );
-
-    ASSERT_EQ( off3.stride_0(), 1 );
-    ASSERT_EQ( off3.stride_1(), 2 );
-    ASSERT_EQ( off3.stride_2(), 6 );
-    ASSERT_EQ( off3.span(), 24 );
-
-    ASSERT_EQ( off3.stride_0(), stride3.stride_0() );
-    ASSERT_EQ( off3.stride_1(), stride3.stride_1() );
-    ASSERT_EQ( off3.stride_2(), stride3.stride_2() );
-    ASSERT_EQ( off3.span(), stride3.span() );
-
-    int offset = 0;
-
-    for ( int k = 0; k < 4; ++k )
-    for ( int j = 0; j < 3; ++j )
-    for ( int i = 0; i < 2; ++i, ++offset )
-    {
-      ASSERT_EQ( off3( i, j, k ), offset );
-      ASSERT_EQ( stride3( i, j, k ), off3( i, j, k ) );
-    }
-  }
-
-  //----------------------------------------
-  // Small dimension is unpadded.
-  {
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
-
-    left_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
-                          , Kokkos::LayoutLeft( 2, 3, 0, 0, 0, 0, 0, 0 ) );
-
-    stride_s0_s0_s0  stride3( dyn_off3 );
-
-    ASSERT_EQ( dyn_off3.m_dim.rank, 3 );
-    ASSERT_EQ( dyn_off3.m_dim.N0, 2 );
-    ASSERT_EQ( dyn_off3.m_dim.N1, 3 );
-    ASSERT_EQ( dyn_off3.m_dim.N2, 4 );
-    ASSERT_EQ( dyn_off3.m_dim.N3, 1 );
-    ASSERT_EQ( dyn_off3.size(), 2 * 3 * 4 );
-
-    const Kokkos::LayoutLeft layout = dyn_off3.layout();
-
-    ASSERT_EQ( layout.dimension[0], 2 );
-    ASSERT_EQ( layout.dimension[1], 3 );
-    ASSERT_EQ( layout.dimension[2], 4 );
-    ASSERT_EQ( layout.dimension[3], 1 );
-    ASSERT_EQ( layout.dimension[4], 1 );
-    ASSERT_EQ( layout.dimension[5], 1 );
-    ASSERT_EQ( layout.dimension[6], 1 );
-    ASSERT_EQ( layout.dimension[7], 1 );
-
-    ASSERT_EQ( stride3.m_dim.rank, 3 );
-    ASSERT_EQ( stride3.m_dim.N0, 2 );
-    ASSERT_EQ( stride3.m_dim.N1, 3 );
-    ASSERT_EQ( stride3.m_dim.N2, 4 );
-    ASSERT_EQ( stride3.m_dim.N3, 1 );
-    ASSERT_EQ( stride3.size(), 2 * 3 * 4 );
-
-    int offset = 0;
-
-    for ( int k = 0; k < 4; ++k )
-    for ( int j = 0; j < 3; ++j )
-    for ( int i = 0; i < 2; ++i, ++offset )
-    {
-      ASSERT_EQ( offset, dyn_off3( i, j, k ) );
-      ASSERT_EQ( stride3( i, j, k ), dyn_off3( i, j, k ) );
-    }
-
-    ASSERT_EQ( dyn_off3.span(), offset );
-    ASSERT_EQ( stride3.span(), dyn_off3.span() );
-  }
-
-  //----------------------------------------
-  // Large dimension is likely padded.
-  {
-    constexpr int N0 = 2000;
-    constexpr int N1 = 300;
-
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
-
-    left_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
-                          , Kokkos::LayoutLeft( N0, N1, 0, 0, 0, 0, 0, 0 ) );
-
-    stride_s0_s0_s0  stride3( dyn_off3 );
-
-    ASSERT_EQ( dyn_off3.m_dim.rank, 3 );
-    ASSERT_EQ( dyn_off3.m_dim.N0, N0 );
-    ASSERT_EQ( dyn_off3.m_dim.N1, N1 );
-    ASSERT_EQ( dyn_off3.m_dim.N2, 4 );
-    ASSERT_EQ( dyn_off3.m_dim.N3, 1 );
-    ASSERT_EQ( dyn_off3.size(), N0 * N1 * 4 );
-
-    ASSERT_EQ( stride3.m_dim.rank, 3 );
-    ASSERT_EQ( stride3.m_dim.N0, N0 );
-    ASSERT_EQ( stride3.m_dim.N1, N1 );
-    ASSERT_EQ( stride3.m_dim.N2, 4 );
-    ASSERT_EQ( stride3.m_dim.N3, 1 );
-    ASSERT_EQ( stride3.size(), N0 * N1 * 4 );
-    ASSERT_EQ( stride3.span(), dyn_off3.span() );
-
-    int offset = 0;
-
-    for ( int k = 0; k < 4; ++k )
-    for ( int j = 0; j < N1; ++j )
-    for ( int i = 0; i < N0; ++i )
-    {
-      ASSERT_LE( offset, dyn_off3( i, j, k ) );
-      ASSERT_EQ( stride3( i, j, k ), dyn_off3( i, j, k ) );
-      offset = dyn_off3( i, j, k ) + 1;
-    }
-
-    ASSERT_LE( offset, dyn_off3.span() );
-  }
-
-  //----------------------------------------
-  // Static dimension.
-  {
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s2_s3_s4, Kokkos::LayoutRight > right_s2_s3_s4;
-
-    ASSERT_EQ( sizeof( right_s2_s3_s4 ), sizeof( dim_s2_s3_s4 ) );
-
-    right_s2_s3_s4 off3;
-
-    stride_s0_s0_s0  stride3( off3 );
-
-    ASSERT_EQ( off3.stride_0(), 12 );
-    ASSERT_EQ( off3.stride_1(), 4 );
-    ASSERT_EQ( off3.stride_2(), 1 );
-
-    ASSERT_EQ( off3.dimension_0(), stride3.dimension_0() );
-    ASSERT_EQ( off3.dimension_1(), stride3.dimension_1() );
-    ASSERT_EQ( off3.dimension_2(), stride3.dimension_2() );
-    ASSERT_EQ( off3.stride_0(), stride3.stride_0() );
-    ASSERT_EQ( off3.stride_1(), stride3.stride_1() );
-    ASSERT_EQ( off3.stride_2(), stride3.stride_2() );
-    ASSERT_EQ( off3.span(), stride3.span() );
-
-    int offset = 0;
-
-    for ( int i = 0; i < 2; ++i )
-    for ( int j = 0; j < 3; ++j )
-    for ( int k = 0; k < 4; ++k, ++offset )
-    {
-      ASSERT_EQ( off3( i, j, k ), offset );
-      ASSERT_EQ( off3( i, j, k ), stride3( i, j, k ) );
-    }
-
-    ASSERT_EQ( off3.span(), offset );
-  }
-
-  //----------------------------------------
-  // Small dimension is unpadded.
-  {
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
-
-    right_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
-                           , Kokkos::LayoutRight( 2, 3, 0, 0, 0, 0, 0, 0 ) );
-
-    stride_s0_s0_s0  stride3( dyn_off3 );
-
-    ASSERT_EQ( dyn_off3.m_dim.rank, 3 );
-    ASSERT_EQ( dyn_off3.m_dim.N0, 2 );
-    ASSERT_EQ( dyn_off3.m_dim.N1, 3 );
-    ASSERT_EQ( dyn_off3.m_dim.N2, 4 );
-    ASSERT_EQ( dyn_off3.m_dim.N3, 1 );
-    ASSERT_EQ( dyn_off3.size(), 2 * 3 * 4 );
-
-    ASSERT_EQ( dyn_off3.dimension_0(), stride3.dimension_0() );
-    ASSERT_EQ( dyn_off3.dimension_1(), stride3.dimension_1() );
-    ASSERT_EQ( dyn_off3.dimension_2(), stride3.dimension_2() );
-    ASSERT_EQ( dyn_off3.stride_0(), stride3.stride_0() );
-    ASSERT_EQ( dyn_off3.stride_1(), stride3.stride_1() );
-    ASSERT_EQ( dyn_off3.stride_2(), stride3.stride_2() );
-    ASSERT_EQ( dyn_off3.span(), stride3.span() );
-
-    int offset = 0;
-
-    for ( int i = 0; i < 2; ++i )
-    for ( int j = 0; j < 3; ++j )
-    for ( int k = 0; k < 4; ++k, ++offset )
-    {
-      ASSERT_EQ( offset, dyn_off3( i, j, k ) );
-      ASSERT_EQ( dyn_off3( i, j, k ), stride3( i, j, k ) );
-    }
-
-    ASSERT_EQ( dyn_off3.span(), offset );
-  }
-
-  //----------------------------------------
-  // Large dimension is likely padded.
-  {
-    constexpr int N0 = 2000;
-    constexpr int N1 = 300;
-
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
-
-    right_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
-                           , Kokkos::LayoutRight( N0, N1, 0, 0, 0, 0, 0, 0 ) );
-
-    stride_s0_s0_s0  stride3( dyn_off3 );
-
-    ASSERT_EQ( dyn_off3.m_dim.rank, 3 );
-    ASSERT_EQ( dyn_off3.m_dim.N0, N0 );
-    ASSERT_EQ( dyn_off3.m_dim.N1, N1 );
-    ASSERT_EQ( dyn_off3.m_dim.N2, 4 );
-    ASSERT_EQ( dyn_off3.m_dim.N3, 1 );
-    ASSERT_EQ( dyn_off3.size(), N0 * N1 * 4 );
-
-    ASSERT_EQ( dyn_off3.dimension_0(), stride3.dimension_0() );
-    ASSERT_EQ( dyn_off3.dimension_1(), stride3.dimension_1() );
-    ASSERT_EQ( dyn_off3.dimension_2(), stride3.dimension_2() );
-    ASSERT_EQ( dyn_off3.stride_0(), stride3.stride_0() );
-    ASSERT_EQ( dyn_off3.stride_1(), stride3.stride_1() );
-    ASSERT_EQ( dyn_off3.stride_2(), stride3.stride_2() );
-    ASSERT_EQ( dyn_off3.span(), stride3.span() );
-
-    int offset = 0;
-
-    for ( int i = 0; i < N0; ++i )
-    for ( int j = 0; j < N1; ++j )
-    for ( int k = 0; k < 4; ++k )
-    {
-      ASSERT_LE( offset, dyn_off3( i, j, k ) );
-      ASSERT_EQ( dyn_off3( i, j, k ), stride3( i, j, k ) );
-      offset = dyn_off3( i, j, k ) + 1;
-    }
-
-    ASSERT_LE( offset, dyn_off3.span() );
-  }
-
-  //----------------------------------------
-  // Subview.
-  {
-    // Mapping rank 4 to rank 3
-    typedef Kokkos::Experimental::Impl::SubviewExtents< 4, 3 > SubviewExtents;
-
-    constexpr int N0 = 1000;
-    constexpr int N1 = 2000;
-    constexpr int N2 = 3000;
-    constexpr int N3 = 4000;
-
-    Kokkos::Experimental::Impl::ViewDimension< N0, N1, N2, N3 > dim;
-
-    SubviewExtents tmp( dim
-                      , N0 / 2
-                      , Kokkos::Experimental::ALL
-                      , std::pair< int, int >( N2 / 4, 10 + N2 / 4 )
-                      , Kokkos::pair< int, int >( N3 / 4, 20 + N3 / 4 )
-                      );
-
-    ASSERT_EQ( tmp.domain_offset( 0 ), N0 / 2 );
-    ASSERT_EQ( tmp.domain_offset( 1 ), 0 );
-    ASSERT_EQ( tmp.domain_offset( 2 ), N2 / 4 );
-    ASSERT_EQ( tmp.domain_offset( 3 ), N3 / 4 );
-
-    ASSERT_EQ( tmp.range_index( 0 ), 1 );
-    ASSERT_EQ( tmp.range_index( 1 ), 2 );
-    ASSERT_EQ( tmp.range_index( 2 ), 3 );
-
-    ASSERT_EQ( tmp.range_extent( 0 ), N1 );
-    ASSERT_EQ( tmp.range_extent( 1 ), 10 );
-    ASSERT_EQ( tmp.range_extent( 2 ), 20 );
-  }
-
-  {
-    constexpr int N0 = 2000;
-    constexpr int N1 = 300;
-
-    constexpr int sub_N0 = 1000;
-    constexpr int sub_N1 = 200;
-    constexpr int sub_N2 = 4;
-
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
-
-    left_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
-                          , Kokkos::LayoutLeft( N0, N1, 0, 0, 0, 0, 0, 0 ) );
-
-    Kokkos::Experimental::Impl::SubviewExtents< 3, 3 >
-      sub( dyn_off3.m_dim
-         , Kokkos::pair< int, int >( 0, sub_N0 )
-         , Kokkos::pair< int, int >( 0, sub_N1 )
-         , Kokkos::pair< int, int >( 0, sub_N2 )
-         );
-
-    stride_s0_s0_s0  stride3( dyn_off3, sub );
-
-    ASSERT_EQ( stride3.dimension_0(), sub_N0 );
-    ASSERT_EQ( stride3.dimension_1(), sub_N1 );
-    ASSERT_EQ( stride3.dimension_2(), sub_N2 );
-    ASSERT_EQ( stride3.size(), sub_N0 * sub_N1 * sub_N2 );
-
-    ASSERT_EQ( dyn_off3.stride_0(), stride3.stride_0() );
-    ASSERT_EQ( dyn_off3.stride_1(), stride3.stride_1() );
-    ASSERT_EQ( dyn_off3.stride_2(), stride3.stride_2() );
-    ASSERT_GE( dyn_off3.span()    , stride3.span() );
-
-    for ( int k = 0; k < sub_N2; ++k )
-    for ( int j = 0; j < sub_N1; ++j )
-    for ( int i = 0; i < sub_N0; ++i )
-    {
-      ASSERT_EQ( stride3( i, j, k ), dyn_off3( i, j, k ) );
-    }
-  }
-
-  {
-    constexpr int N0 = 2000;
-    constexpr int N1 = 300;
-
-    constexpr int sub_N0 = 1000;
-    constexpr int sub_N1 = 200;
-    constexpr int sub_N2 = 4;
-
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
-
-    right_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
-                           , Kokkos::LayoutRight( N0, N1, 0, 0, 0, 0, 0, 0 ) );
-
-    Kokkos::Experimental::Impl::SubviewExtents< 3, 3 >
-      sub( dyn_off3.m_dim
-         , Kokkos::pair< int, int >( 0, sub_N0 )
-         , Kokkos::pair< int, int >( 0, sub_N1 )
-         , Kokkos::pair< int, int >( 0, sub_N2 )
-         );
-
-    stride_s0_s0_s0  stride3( dyn_off3, sub );
-
-    ASSERT_EQ( stride3.dimension_0(), sub_N0 );
-    ASSERT_EQ( stride3.dimension_1(), sub_N1 );
-    ASSERT_EQ( stride3.dimension_2(), sub_N2 );
-    ASSERT_EQ( stride3.size(), sub_N0 * sub_N1 * sub_N2 );
-
-    ASSERT_EQ( dyn_off3.stride_0(), stride3.stride_0() );
-    ASSERT_EQ( dyn_off3.stride_1(), stride3.stride_1() );
-    ASSERT_EQ( dyn_off3.stride_2(), stride3.stride_2() );
-    ASSERT_GE( dyn_off3.span()    , stride3.span() );
-
-    for ( int i = 0; i < sub_N0; ++i )
-    for ( int j = 0; j < sub_N1; ++j )
-    for ( int k = 0; k < sub_N2; ++k )
-    {
-      ASSERT_EQ( stride3( i, j, k ), dyn_off3( i, j, k ) );
-    }
-  }
-
-  //----------------------------------------
-  // View data analysis.
-  {
-    using namespace Kokkos::Experimental::Impl;
-
-    static_assert( rank_dynamic<>::value == 0, "" );
-    static_assert( rank_dynamic< 1 >::value == 0, "" );
-    static_assert( rank_dynamic< 0 >::value == 1, "" );
-    static_assert( rank_dynamic< 0, 1 >::value == 1, "" );
-    static_assert( rank_dynamic< 0, 0, 1 >::value == 2, "" );
-  }
-
-  {
-    using namespace Kokkos::Experimental::Impl;
-
-    typedef ViewArrayAnalysis< int[] >                 a_int_r1;
-    typedef ViewArrayAnalysis< int**[4][5][6] >        a_int_r5;
-    typedef ViewArrayAnalysis< const int[] >           a_const_int_r1;
-    typedef ViewArrayAnalysis< const int**[4][5][6] >  a_const_int_r5;
-
-    static_assert( a_int_r1::dimension::rank == 1, "" );
-    static_assert( a_int_r1::dimension::rank_dynamic == 1, "" );
-    static_assert( a_int_r5::dimension::ArgN0 == 0, "" );
-    static_assert( a_int_r5::dimension::ArgN1 == 0, "" );
-    static_assert( a_int_r5::dimension::ArgN2 == 4, "" );
-    static_assert( a_int_r5::dimension::ArgN3 == 5, "" );
-    static_assert( a_int_r5::dimension::ArgN4 == 6, "" );
-    static_assert( a_int_r5::dimension::ArgN5 == 1, "" );
-
-    static_assert( std::is_same< typename a_int_r1::dimension, ViewDimension<0> >::value, "" );
-    static_assert( std::is_same< typename a_int_r1::non_const_value_type, int >::value, "" );
-
-    static_assert( a_const_int_r1::dimension::rank == 1, "" );
-    static_assert( a_const_int_r1::dimension::rank_dynamic == 1, "" );
-    static_assert( std::is_same< typename a_const_int_r1::dimension, ViewDimension<0> >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r1::non_const_value_type, int >::value, "" );
-
-    static_assert( a_const_int_r5::dimension::rank == 5, "" );
-    static_assert( a_const_int_r5::dimension::rank_dynamic == 2, "" );
-
-    static_assert( a_const_int_r5::dimension::ArgN0 == 0, "" );
-    static_assert( a_const_int_r5::dimension::ArgN1 == 0, "" );
-    static_assert( a_const_int_r5::dimension::ArgN2 == 4, "" );
-    static_assert( a_const_int_r5::dimension::ArgN3 == 5, "" );
-    static_assert( a_const_int_r5::dimension::ArgN4 == 6, "" );
-    static_assert( a_const_int_r5::dimension::ArgN5 == 1, "" );
-
-    static_assert( std::is_same< typename a_const_int_r5::dimension, ViewDimension<0, 0, 4, 5, 6> >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r5::non_const_value_type, int >::value, "" );
-
-    static_assert( a_int_r5::dimension::rank == 5, "" );
-    static_assert( a_int_r5::dimension::rank_dynamic == 2, "" );
-    static_assert( std::is_same< typename a_int_r5::dimension, ViewDimension<0, 0, 4, 5, 6> >::value, "" );
-    static_assert( std::is_same< typename a_int_r5::non_const_value_type, int >::value, "" );
-  }
-
-  {
-    using namespace Kokkos::Experimental::Impl;
-
-    typedef int t_i4[4];
-
-    // Dimensions of t_i4 are appended to the multdimensional array.
-    typedef ViewArrayAnalysis< t_i4 ***[3] > a_int_r5;
-
-    static_assert( a_int_r5::dimension::rank == 5, "" );
-    static_assert( a_int_r5::dimension::rank_dynamic == 3, "" );
-    static_assert( a_int_r5::dimension::ArgN0 == 0, "" );
-    static_assert( a_int_r5::dimension::ArgN1 == 0, "" );
-    static_assert( a_int_r5::dimension::ArgN2 == 0, "" );
-    static_assert( a_int_r5::dimension::ArgN3 == 3, "" );
-    static_assert( a_int_r5::dimension::ArgN4 == 4, "" );
-    static_assert( std::is_same< typename a_int_r5::non_const_value_type, int >::value, "" );
-  }
-
-  {
-    using namespace Kokkos::Experimental::Impl;
-
-    typedef ViewDataAnalysis< const int[], void >  a_const_int_r1;
-
-    static_assert( std::is_same< typename a_const_int_r1::specialize, void >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r1::dimension, Kokkos::Experimental::Impl::ViewDimension<0> >::value, "" );
-
-    static_assert( std::is_same< typename a_const_int_r1::type, const int * >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r1::value_type, const int >::value, "" );
-
-    static_assert( std::is_same< typename a_const_int_r1::scalar_array_type, const int * >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r1::const_type, const int * >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r1::const_value_type, const int >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r1::const_scalar_array_type, const int * >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r1::non_const_type, int * >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r1::non_const_value_type, int >::value, "" );
-
-    typedef ViewDataAnalysis< const int**[4], void >  a_const_int_r3;
-
-    static_assert( std::is_same< typename a_const_int_r3::specialize, void >::value, "" );
-
-    static_assert( std::is_same< typename a_const_int_r3::dimension, Kokkos::Experimental::Impl::ViewDimension<0, 0, 4> >::value, "" );
-
-    static_assert( std::is_same< typename a_const_int_r3::type, const int**[4] >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r3::value_type, const int >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r3::scalar_array_type, const int**[4] >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r3::const_type, const int**[4] >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r3::const_value_type, const int >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r3::const_scalar_array_type, const int**[4] >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r3::non_const_type, int**[4] >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r3::non_const_value_type, int >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r3::non_const_scalar_array_type, int**[4] >::value, "" );
-
-    // std::cout << "typeid( const int**[4] ).name() = " << typeid( const int**[4] ).name() << std::endl;
-  }
-
-  //----------------------------------------
-
-  {
-    constexpr int N = 10;
-
-    typedef Kokkos::View< int*, Space >        T;
-    typedef Kokkos::View< const int*, Space >  C;
-
-    int data[N];
-
-    T vr1( data, N ); // View of non-const.
-    C cr1( vr1 );     // View of const from view of non-const.
-    C cr2( (const int *) data, N );
-
-    // Generate static_assert error:
-    // T tmp( cr1 );
-
-    ASSERT_EQ( vr1.span(), N );
-    ASSERT_EQ( cr1.span(), N );
-    ASSERT_EQ( vr1.data(), & data[0] );
-    ASSERT_EQ( cr1.data(), & data[0] );
-
-    ASSERT_TRUE( ( std::is_same< typename T::data_type          , int* >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename T::const_data_type    , const int* >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename T::non_const_data_type, int* >::value ) );
-
-    ASSERT_TRUE( ( std::is_same< typename T::scalar_array_type          , int* >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename T::const_scalar_array_type    , const int* >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename T::non_const_scalar_array_type, int* >::value ) );
-
-    ASSERT_TRUE( ( std::is_same< typename T::value_type          , int >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename T::const_value_type    , const int >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename T::non_const_value_type, int >::value ) );
-
-    ASSERT_TRUE( ( std::is_same< typename T::memory_space, typename Space::memory_space >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename T::reference_type, int & >::value ) );
-
-    ASSERT_EQ( T::Rank, 1 );
-
-    ASSERT_TRUE( ( std::is_same< typename C::data_type          , const int* >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename C::const_data_type    , const int* >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename C::non_const_data_type, int* >::value ) );
-
-    ASSERT_TRUE( ( std::is_same< typename C::scalar_array_type          , const int* >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename C::const_scalar_array_type    , const int* >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename C::non_const_scalar_array_type, int* >::value ) );
-
-    ASSERT_TRUE( ( std::is_same< typename C::value_type          , const int >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename C::const_value_type    , const int >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename C::non_const_value_type, int >::value ) );
-
-    ASSERT_TRUE( ( std::is_same< typename C::memory_space, typename Space::memory_space >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename C::reference_type, const int & >::value ) );
-
-    ASSERT_EQ( C::Rank, 1 );
-
-    ASSERT_EQ( vr1.dimension_0(), N );
-
-    if ( Kokkos::Impl::SpaceAccessibility< Kokkos::HostSpace, typename Space::memory_space >::accessible ) {
-      for ( int i = 0; i < N; ++i ) data[i] = i + 1;
-      for ( int i = 0; i < N; ++i ) ASSERT_EQ( vr1[i], i + 1 );
-      for ( int i = 0; i < N; ++i ) ASSERT_EQ( cr1[i], i + 1 );
-
-      {
-        T tmp( vr1 );
-
-        for ( int i = 0; i < N; ++i ) ASSERT_EQ( tmp[i], i + 1 );
-        for ( int i = 0; i < N; ++i ) vr1( i ) = i + 2;
-        for ( int i = 0; i < N; ++i ) ASSERT_EQ( tmp[i], i + 2 );
-      }
-
-      for ( int i = 0; i < N; ++i ) ASSERT_EQ( vr1[i], i + 2 );
-    }
-  }
-
-  {
-    constexpr int N = 10;
-    typedef Kokkos::View< int*, Space >        T;
-    typedef Kokkos::View< const int*, Space >  C;
-
-    T vr1( "vr1", N );
-    C cr1( vr1 );
-
-    ASSERT_TRUE( ( std::is_same< typename T::data_type          , int* >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename T::const_data_type    , const int* >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename T::non_const_data_type, int* >::value ) );
-
-    ASSERT_TRUE( ( std::is_same< typename T::scalar_array_type          , int* >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename T::const_scalar_array_type    , const int* >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename T::non_const_scalar_array_type, int* >::value ) );
-
-    ASSERT_TRUE( ( std::is_same< typename T::value_type          , int >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename T::const_value_type    , const int >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename T::non_const_value_type, int >::value ) );
-
-    ASSERT_TRUE( ( std::is_same< typename T::memory_space, typename Space::memory_space >::value ) );
-    ASSERT_TRUE( ( std::is_same< typename T::reference_type, int & >::value ) );
-    ASSERT_EQ( T::Rank, 1 );
-
-    ASSERT_EQ( vr1.dimension_0(), N );
-
-    if ( Kokkos::Impl::SpaceAccessibility< Kokkos::HostSpace, typename Space::memory_space >::accessible ) {
-      for ( int i = 0; i < N; ++i ) vr1( i ) = i + 1;
-      for ( int i = 0; i < N; ++i ) ASSERT_EQ( vr1[i], i + 1 );
-      for ( int i = 0; i < N; ++i ) ASSERT_EQ( cr1[i], i + 1 );
-
-      {
-        T tmp( vr1 );
-        for ( int i = 0; i < N; ++i ) ASSERT_EQ( tmp[i], i + 1 );
-        for ( int i = 0; i < N; ++i ) vr1( i ) = i + 2;
-        for ( int i = 0; i < N; ++i ) ASSERT_EQ( tmp[i], i + 2 );
-      }
-
-      for ( int i = 0; i < N; ++i ) ASSERT_EQ( vr1[i], i + 2 );
-    }
-  }
-
-  // Testing proper handling of zero-length allocations.
-  {
-    constexpr int N = 0;
-    typedef Kokkos::View< int*, Space >        T;
-    typedef Kokkos::View< const int*, Space >  C;
-
-    T vr1( "vr1", N );
-    C cr1( vr1 );
-
-    ASSERT_EQ( vr1.dimension_0(), 0 );
-    ASSERT_EQ( cr1.dimension_0(), 0 );
-  }
-
-  // Testing using space instance for allocation.
-  // The execution space of the memory space must be available for view data initialization.
-  if ( std::is_same< ExecSpace, typename ExecSpace::memory_space::execution_space >::value ) {
-
-    using namespace Kokkos::Experimental;
-
-    typedef typename ExecSpace::memory_space  memory_space;
-    typedef View< int*, memory_space >        V;
-
-    constexpr int N = 10;
-
-    memory_space mem_space;
-
-    V v( "v", N );
-    V va( view_alloc(), N );
-    V vb( view_alloc( "vb" ), N );
-    V vc( view_alloc( "vc", AllowPadding ), N );
-    V vd( view_alloc( "vd", WithoutInitializing ), N );
-    V ve( view_alloc( "ve", WithoutInitializing, AllowPadding ), N );
-    V vf( view_alloc( "vf", mem_space, WithoutInitializing, AllowPadding ), N );
-    V vg( view_alloc( mem_space, "vg", WithoutInitializing, AllowPadding ), N );
-    V vh( view_alloc( WithoutInitializing, AllowPadding ), N );
-    V vi( view_alloc( WithoutInitializing ), N );
-    V vj( view_alloc( std::string( "vj" ), AllowPadding ), N );
-    V vk( view_alloc( mem_space, std::string( "vk" ), AllowPadding ), N );
-  }
-
-  {
-    typedef Kokkos::ViewTraits< int***, Kokkos::LayoutStride, ExecSpace >           traits_t;
-    typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0 >                    dims_t;
-    typedef Kokkos::Experimental::Impl::ViewOffset< dims_t, Kokkos::LayoutStride >  offset_t;
-
-    Kokkos::LayoutStride stride;
-
-    stride.dimension[0] = 3;
-    stride.dimension[1] = 4;
-    stride.dimension[2] = 5;
-    stride.stride[0] = 4;
-    stride.stride[1] = 1;
-    stride.stride[2] = 12;
-
-    const offset_t offset( std::integral_constant< unsigned, 0 >(), stride );
-
-    ASSERT_EQ( offset.dimension_0(), 3 );
-    ASSERT_EQ( offset.dimension_1(), 4 );
-    ASSERT_EQ( offset.dimension_2(), 5 );
-
-    ASSERT_EQ( offset.stride_0(), 4 );
-    ASSERT_EQ( offset.stride_1(), 1 );
-    ASSERT_EQ( offset.stride_2(), 12 );
-
-    ASSERT_EQ( offset.span(), 60 );
-    ASSERT_TRUE( offset.span_is_contiguous() );
-
-    Kokkos::Experimental::Impl::ViewMapping< traits_t, void >
-      v( Kokkos::Experimental::Impl::ViewCtorProp< int* >( (int*) 0 ), stride );
-  }
-
-  {
-    typedef Kokkos::View< int**, Space > V;
-    typedef typename V::HostMirror M;
-    typedef typename Kokkos::View< int**, Space >::array_layout layout_type;
-
-    constexpr int N0 = 10;
-    constexpr int N1 = 11;
-
-    V a( "a", N0, N1 );
-    M b = Kokkos::Experimental::create_mirror( a );
-    M c = Kokkos::Experimental::create_mirror_view( a );
-    M d;
-
-    for ( int i0 = 0; i0 < N0; ++i0 )
-    for ( int i1 = 0; i1 < N1; ++i1 )
-    {
-      b( i0, i1 ) = 1 + i0 + i1 * N0;
-    }
-
-    Kokkos::Experimental::deep_copy( a, b );
-    Kokkos::Experimental::deep_copy( c, a );
-
-    for ( int i0 = 0; i0 < N0; ++i0 )
-    for ( int i1 = 0; i1 < N1; ++i1 )
-    {
-      ASSERT_EQ( b( i0, i1 ), c( i0, i1 ) );
-    }
-
-    Kokkos::Experimental::resize( b, 5, 6 );
-
-    for ( int i0 = 0; i0 < 5; ++i0 )
-    for ( int i1 = 0; i1 < 6; ++i1 )
-    {
-      int val = 1 + i0 + i1 * N0;
-      ASSERT_EQ( b( i0, i1 ), c( i0, i1 ) );
-      ASSERT_EQ( b( i0, i1 ), val );
-    }
-
-    Kokkos::Experimental::realloc( c, 5, 6 );
-    Kokkos::Experimental::realloc( d, 5, 6 );
-
-    ASSERT_EQ( b.dimension_0(), 5 );
-    ASSERT_EQ( b.dimension_1(), 6 );
-    ASSERT_EQ( c.dimension_0(), 5 );
-    ASSERT_EQ( c.dimension_1(), 6 );
-    ASSERT_EQ( d.dimension_0(), 5 );
-    ASSERT_EQ( d.dimension_1(), 6 );
-
-    layout_type layout( 7, 8 );
-    Kokkos::Experimental::resize( b, layout );
-    for ( int i0 = 0; i0 < 7; ++i0 )
-    for ( int i1 = 6; i1 < 8; ++i1 )
-    {
-      b( i0, i1 ) = 1 + i0 + i1 * N0;
-    }
-
-    for ( int i0 = 5; i0 < 7; ++i0 )
-    for ( int i1 = 0; i1 < 8; ++i1 )
-    {
-      b( i0, i1 ) = 1 + i0 + i1 * N0;
-    }
-
-    for ( int i0 = 0; i0 < 7; ++i0 )
-    for ( int i1 = 0; i1 < 8; ++i1 )
-    {
-       int val = 1 + i0 + i1 * N0;
-       ASSERT_EQ( b( i0, i1 ), val );
-    }
-
-    Kokkos::Experimental::realloc( c, layout );
-    Kokkos::Experimental::realloc( d, layout );
-
-    ASSERT_EQ( b.dimension_0(), 7 );
-    ASSERT_EQ( b.dimension_1(), 8 );
-    ASSERT_EQ( c.dimension_0(), 7 );
-    ASSERT_EQ( c.dimension_1(), 8 );
-    ASSERT_EQ( d.dimension_0(), 7 );
-    ASSERT_EQ( d.dimension_1(), 8 );
-  }
-
-  {
-    typedef Kokkos::View< int**, Kokkos::LayoutStride, Space > V;
-    typedef typename V::HostMirror M;
-    typedef typename Kokkos::View< int**, Kokkos::LayoutStride, Space >::array_layout layout_type;
-
-    constexpr int N0 = 10;
-    constexpr int N1 = 11;
-
-    const int dimensions[] = { N0, N1 };
-    const int order[] = { 1, 0 };
-
-    V a( "a", Kokkos::LayoutStride::order_dimensions( 2, order, dimensions ) );
-    M b = Kokkos::Experimental::create_mirror( a );
-    M c = Kokkos::Experimental::create_mirror_view( a );
-    M d;
-
-    for ( int i0 = 0; i0 < N0; ++i0 )
-    for ( int i1 = 0; i1 < N1; ++i1 )
-    {
-      b( i0, i1 ) = 1 + i0 + i1 * N0;
-    }
-
-    Kokkos::Experimental::deep_copy( a, b );
-    Kokkos::Experimental::deep_copy( c, a );
-
-    for ( int i0 = 0; i0 < N0; ++i0 )
-    for ( int i1 = 0; i1 < N1; ++i1 )
-    {
-      ASSERT_EQ( b( i0, i1 ), c( i0, i1 ) );
-    }
-
-    const int dimensions2[] = { 7, 8 };
-    const int order2[] = { 1, 0 };
-    layout_type layout = layout_type::order_dimensions( 2, order2, dimensions2 );
-    Kokkos::Experimental::resize( b, layout );
-
-    for ( int i0 = 0; i0 < 7; ++i0 )
-    for ( int i1 = 0; i1 < 8; ++i1 )
-    {
-       int val = 1 + i0 + i1 * N0;
-       ASSERT_EQ( b( i0, i1 ), c( i0, i1 ) );
-       ASSERT_EQ( b( i0, i1 ), val );
-    }
-
-    Kokkos::Experimental::realloc( c, layout );
-    Kokkos::Experimental::realloc( d, layout );
-
-    ASSERT_EQ( b.dimension_0(), 7 );
-    ASSERT_EQ( b.dimension_1(), 8 );
-    ASSERT_EQ( c.dimension_0(), 7 );
-    ASSERT_EQ( c.dimension_1(), 8 );
-    ASSERT_EQ( d.dimension_0(), 7 );
-    ASSERT_EQ( d.dimension_1(), 8 );
-
-  }
-
-  {
-    typedef Kokkos::View< int*, Space > V;
-    typedef Kokkos::View< int*, Space, Kokkos::MemoryUnmanaged > U;
-
-    V a( "a", 10 );
-
-    ASSERT_EQ( a.use_count(), 1 );
-
-    V b = a;
-
-    ASSERT_EQ( a.use_count(), 2 );
-    ASSERT_EQ( b.use_count(), 2 );
-
-    {
-      U c = b; // 'c' is compile-time unmanaged.
-
-      ASSERT_EQ( a.use_count(), 2 );
-      ASSERT_EQ( b.use_count(), 2 );
-      ASSERT_EQ( c.use_count(), 2 );
-
-      V d = c; // 'd' is run-time unmanaged.
-
-      ASSERT_EQ( a.use_count(), 2 );
-      ASSERT_EQ( b.use_count(), 2 );
-      ASSERT_EQ( c.use_count(), 2 );
-      ASSERT_EQ( d.use_count(), 2 );
-    }
-
-    ASSERT_EQ( a.use_count(), 2 );
-    ASSERT_EQ( b.use_count(), 2 );
-
-    b = V();
-
-    ASSERT_EQ( a.use_count(), 1 );
-    ASSERT_EQ( b.use_count(), 0 );
-
-#if !defined( KOKKOS_ENABLE_CUDA_LAMBDA )
-    // Cannot launch host lambda when CUDA lambda is enabled.
-
-    typedef typename Kokkos::Impl::HostMirror< Space >::Space::execution_space host_exec_space;
-
-    Kokkos::parallel_for( Kokkos::RangePolicy< host_exec_space >( 0, 10 ), KOKKOS_LAMBDA ( int i ) {
-      // 'a' is captured by copy, and the capture mechanism converts 'a' to an
-      // unmanaged copy.  When the parallel dispatch accepts a move for the
-      // lambda, this count should become 1.
-      ASSERT_EQ( a.use_count(), 2 );
-      V x = a;
-      ASSERT_EQ( a.use_count(), 2 );
-      ASSERT_EQ( x.use_count(), 2 );
-    });
-#endif // #if !defined( KOKKOS_ENABLE_CUDA_LAMBDA )
-  }
-}
-
-template< class Space >
-struct TestViewMappingSubview
-{
-  typedef typename Space::execution_space ExecSpace;
-  typedef typename Space::memory_space    MemSpace;
-
-  typedef Kokkos::pair< int, int > range;
-
-  enum { AN = 10 };
-  typedef Kokkos::View< int*, ExecSpace >  AT;
-  typedef Kokkos::View< const int*, ExecSpace >  ACT;
-  typedef Kokkos::Subview< AT, range >  AS;
-
-  enum { BN0 = 10, BN1 = 11, BN2 = 12 };
-  typedef Kokkos::View< int***, ExecSpace >  BT;
-  typedef Kokkos::Subview< BT, range, range, range >  BS;
-
-  enum { CN0 = 10, CN1 = 11, CN2 = 12 };
-  typedef Kokkos::View< int***[13][14], ExecSpace >  CT;
-  typedef Kokkos::Subview< CT, range, range, range, int, int >  CS;
-
-  enum { DN0 = 10, DN1 = 11, DN2 = 12, DN3 = 13, DN4 = 14 };
-  typedef Kokkos::View< int***[DN3][DN4], ExecSpace >  DT;
-  typedef Kokkos::Subview< DT, int, range, range, range, int >  DS;
-
-  typedef Kokkos::View< int***[13][14], Kokkos::LayoutLeft, ExecSpace >  DLT;
-  typedef Kokkos::Subview< DLT, range, int, int, int, int >  DLS1;
-
-  static_assert( DLS1::rank == 1 && std::is_same< typename DLS1::array_layout, Kokkos::LayoutLeft >::value
-               , "Subview layout error for rank 1 subview of left-most range of LayoutLeft" );
-
-  typedef Kokkos::View< int***[13][14], Kokkos::LayoutRight, ExecSpace >  DRT;
-  typedef Kokkos::Subview< DRT, int, int, int, int, range >  DRS1;
-
-  static_assert( DRS1::rank == 1 && std::is_same< typename DRS1::array_layout, Kokkos::LayoutRight >::value
-               , "Subview layout error for rank 1 subview of right-most range of LayoutRight" );
-
-  AT Aa;
-  AS Ab;
-  ACT Ac;
-  BT Ba;
-  BS Bb;
-  CT Ca;
-  CS Cb;
-  DT Da;
-  DS Db;
-
-  TestViewMappingSubview()
-    : Aa( "Aa", AN )
-    , Ab( Kokkos::Experimental::subview( Aa, std::pair< int, int >( 1, AN - 1 ) ) )
-    , Ac( Aa, std::pair< int, int >( 1, AN - 1 ) )
-    , Ba( "Ba", BN0, BN1, BN2 )
-    , Bb( Kokkos::Experimental::subview( Ba
-                                        , std::pair< int, int >( 1, BN0 - 1 )
-                                        , std::pair< int, int >( 1, BN1 - 1 )
-                                        , std::pair< int, int >( 1, BN2 - 1 )
-                                        ) )
-    , Ca( "Ca", CN0, CN1, CN2 )
-    , Cb( Kokkos::Experimental::subview( Ca
-                                        , std::pair< int, int >( 1, CN0 - 1 )
-                                        , std::pair< int, int >( 1, CN1 - 1 )
-                                        , std::pair< int, int >( 1, CN2 - 1 )
-                                        , 1
-                                        , 2
-                                        ) )
-    , Da( "Da", DN0, DN1, DN2 )
-    , Db( Kokkos::Experimental::subview( Da
-                                        , 1
-                                        , std::pair< int, int >( 1, DN1 - 1 )
-                                        , std::pair< int, int >( 1, DN2 - 1 )
-                                        , std::pair< int, int >( 1, DN3 - 1 )
-                                        , 2
-                                        ) )
-    {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const int, long & error_count ) const
-  {
-    auto Ad = Kokkos::Experimental::subview< Kokkos::MemoryUnmanaged >( Aa, Kokkos::pair< int, int >( 1, AN - 1 ) );
-
-    for ( int i = 1; i < AN - 1; ++i ) if( & Aa[i] != & Ab[i - 1] ) ++error_count;
-    for ( int i = 1; i < AN - 1; ++i ) if( & Aa[i] != & Ac[i - 1] ) ++error_count;
-    for ( int i = 1; i < AN - 1; ++i ) if( & Aa[i] != & Ad[i - 1] ) ++error_count;
-
-    for ( int i2 = 1; i2 < BN2 - 1; ++i2 )
-    for ( int i1 = 1; i1 < BN1 - 1; ++i1 )
-    for ( int i0 = 1; i0 < BN0 - 1; ++i0 )
-    {
-      if ( & Ba( i0, i1, i2 ) != & Bb( i0 - 1, i1 - 1, i2 - 1 ) ) ++error_count;
-    }
-
-    for ( int i2 = 1; i2 < CN2 - 1; ++i2 )
-    for ( int i1 = 1; i1 < CN1 - 1; ++i1 )
-    for ( int i0 = 1; i0 < CN0 - 1; ++i0 )
-    {
-      if ( & Ca( i0, i1, i2, 1, 2 ) != & Cb( i0 - 1, i1 - 1, i2 - 1 ) ) ++error_count;
-    }
-
-    for ( int i2 = 1; i2 < DN3 - 1; ++i2 )
-    for ( int i1 = 1; i1 < DN2 - 1; ++i1 )
-    for ( int i0 = 1; i0 < DN1 - 1; ++i0 )
-    {
-      if ( & Da( 1, i0, i1, i2, 2 ) != & Db( i0 - 1, i1 - 1, i2 - 1 ) ) ++error_count;
-    }
-  }
-
-  static void run()
-  {
-    TestViewMappingSubview self;
-
-    ASSERT_EQ( self.Aa.dimension_0(), AN );
-    ASSERT_EQ( self.Ab.dimension_0(), AN - 2 );
-    ASSERT_EQ( self.Ac.dimension_0(), AN - 2 );
-    ASSERT_EQ( self.Ba.dimension_0(), BN0 );
-    ASSERT_EQ( self.Ba.dimension_1(), BN1 );
-    ASSERT_EQ( self.Ba.dimension_2(), BN2 );
-    ASSERT_EQ( self.Bb.dimension_0(), BN0 - 2 );
-    ASSERT_EQ( self.Bb.dimension_1(), BN1 - 2 );
-    ASSERT_EQ( self.Bb.dimension_2(), BN2 - 2 );
-
-    ASSERT_EQ( self.Ca.dimension_0(), CN0 );
-    ASSERT_EQ( self.Ca.dimension_1(), CN1 );
-    ASSERT_EQ( self.Ca.dimension_2(), CN2 );
-    ASSERT_EQ( self.Ca.dimension_3(), 13 );
-    ASSERT_EQ( self.Ca.dimension_4(), 14 );
-    ASSERT_EQ( self.Cb.dimension_0(), CN0 - 2 );
-    ASSERT_EQ( self.Cb.dimension_1(), CN1 - 2 );
-    ASSERT_EQ( self.Cb.dimension_2(), CN2 - 2 );
-
-    ASSERT_EQ( self.Da.dimension_0(), DN0 );
-    ASSERT_EQ( self.Da.dimension_1(), DN1 );
-    ASSERT_EQ( self.Da.dimension_2(), DN2 );
-    ASSERT_EQ( self.Da.dimension_3(), DN3 );
-    ASSERT_EQ( self.Da.dimension_4(), DN4 );
-
-    ASSERT_EQ( self.Db.dimension_0(), DN1 - 2 );
-    ASSERT_EQ( self.Db.dimension_1(), DN2 - 2 );
-    ASSERT_EQ( self.Db.dimension_2(), DN3 - 2 );
-
-    ASSERT_EQ( self.Da.stride_1(), self.Db.stride_0() );
-    ASSERT_EQ( self.Da.stride_2(), self.Db.stride_1() );
-    ASSERT_EQ( self.Da.stride_3(), self.Db.stride_2() );
-
-    long error_count = -1;
-    Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, 1 ), self, error_count );
-    ASSERT_EQ( error_count, 0 );
-  }
-};
-
-template< class Space >
-void test_view_mapping_subview()
-{
-  typedef typename Space::execution_space ExecSpace;
-
-  TestViewMappingSubview< ExecSpace >::run();
-}
-
-/*--------------------------------------------------------------------------*/
-
-template< class ViewType >
-struct TestViewMapOperator {
-
-  static_assert( ViewType::reference_type_is_lvalue_reference
-               , "Test only valid for lvalue reference type" );
-
-  const ViewType v;
-
-  KOKKOS_INLINE_FUNCTION
-  void test_left( size_t i0, long & error_count ) const
-  {
-    typename ViewType::value_type * const base_ptr = & v( 0, 0, 0, 0, 0, 0, 0, 0 );
-    const size_t n1 = v.dimension_1();
-    const size_t n2 = v.dimension_2();
-    const size_t n3 = v.dimension_3();
-    const size_t n4 = v.dimension_4();
-    const size_t n5 = v.dimension_5();
-    const size_t n6 = v.dimension_6();
-    const size_t n7 = v.dimension_7();
-
-    long offset = 0;
-
-    for ( size_t i7 = 0; i7 < n7; ++i7 )
-    for ( size_t i6 = 0; i6 < n6; ++i6 )
-    for ( size_t i5 = 0; i5 < n5; ++i5 )
-    for ( size_t i4 = 0; i4 < n4; ++i4 )
-    for ( size_t i3 = 0; i3 < n3; ++i3 )
-    for ( size_t i2 = 0; i2 < n2; ++i2 )
-    for ( size_t i1 = 0; i1 < n1; ++i1 )
-    {
-      const long d = & v( i0, i1, i2, i3, i4, i5, i6, i7 ) - base_ptr;
-      if ( d < offset ) ++error_count;
-      offset = d;
-    }
-
-    if ( v.span() <= size_t( offset ) ) ++error_count;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void test_right( size_t i0, long & error_count ) const
-  {
-    typename ViewType::value_type * const base_ptr = & v( 0, 0, 0, 0, 0, 0, 0, 0 );
-    const size_t n1 = v.dimension_1();
-    const size_t n2 = v.dimension_2();
-    const size_t n3 = v.dimension_3();
-    const size_t n4 = v.dimension_4();
-    const size_t n5 = v.dimension_5();
-    const size_t n6 = v.dimension_6();
-    const size_t n7 = v.dimension_7();
-
-    long offset = 0;
-
-    for ( size_t i1 = 0; i1 < n1; ++i1 )
-    for ( size_t i2 = 0; i2 < n2; ++i2 )
-    for ( size_t i3 = 0; i3 < n3; ++i3 )
-    for ( size_t i4 = 0; i4 < n4; ++i4 )
-    for ( size_t i5 = 0; i5 < n5; ++i5 )
-    for ( size_t i6 = 0; i6 < n6; ++i6 )
-    for ( size_t i7 = 0; i7 < n7; ++i7 )
-    {
-      const long d = & v( i0, i1, i2, i3, i4, i5, i6, i7 ) - base_ptr;
-      if ( d < offset ) ++error_count;
-      offset = d;
-    }
-
-    if ( v.span() <= size_t( offset ) ) ++error_count;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( size_t i, long & error_count ) const
-  {
-    if ( std::is_same< typename ViewType::array_layout, Kokkos::LayoutLeft >::value ) {
-      test_left( i, error_count );
-    }
-    else if ( std::is_same< typename ViewType::array_layout, Kokkos::LayoutRight >::value ) {
-      test_right( i, error_count );
-    }
-  }
-
-  constexpr static size_t N0 = 10;
-  constexpr static size_t N1 =  9;
-  constexpr static size_t N2 =  8;
-  constexpr static size_t N3 =  7;
-  constexpr static size_t N4 =  6;
-  constexpr static size_t N5 =  5;
-  constexpr static size_t N6 =  4;
-  constexpr static size_t N7 =  3;
-
-  TestViewMapOperator() : v( "Test", N0, N1, N2, N3, N4, N5, N6, N7 ) {}
-
-  static void run()
-  {
-    TestViewMapOperator self;
-
-    ASSERT_EQ( self.v.dimension_0(), ( 0 < ViewType::rank ? N0 : 1 ) );
-    ASSERT_EQ( self.v.dimension_1(), ( 1 < ViewType::rank ? N1 : 1 ) );
-    ASSERT_EQ( self.v.dimension_2(), ( 2 < ViewType::rank ? N2 : 1 ) );
-    ASSERT_EQ( self.v.dimension_3(), ( 3 < ViewType::rank ? N3 : 1 ) );
-    ASSERT_EQ( self.v.dimension_4(), ( 4 < ViewType::rank ? N4 : 1 ) );
-    ASSERT_EQ( self.v.dimension_5(), ( 5 < ViewType::rank ? N5 : 1 ) );
-    ASSERT_EQ( self.v.dimension_6(), ( 6 < ViewType::rank ? N6 : 1 ) );
-    ASSERT_EQ( self.v.dimension_7(), ( 7 < ViewType::rank ? N7 : 1 ) );
-
-    ASSERT_LE( self.v.dimension_0() *
-               self.v.dimension_1() *
-               self.v.dimension_2() *
-               self.v.dimension_3() *
-               self.v.dimension_4() *
-               self.v.dimension_5() *
-               self.v.dimension_6() *
-               self.v.dimension_7()
-             , self.v.span() );
-
-    long error_count;
-    Kokkos::RangePolicy< typename ViewType::execution_space > range( 0, self.v.dimension_0() );
-    Kokkos::parallel_reduce( range, self, error_count );
-    ASSERT_EQ( 0, error_count );
-  }
-};
-
-template< class Space >
-void test_view_mapping_operator()
-{
-  typedef typename Space::execution_space ExecSpace;
-
-  TestViewMapOperator< Kokkos::View<int, Kokkos::LayoutLeft, ExecSpace> >::run();
-  TestViewMapOperator< Kokkos::View<int*, Kokkos::LayoutLeft, ExecSpace> >::run();
-  TestViewMapOperator< Kokkos::View<int**, Kokkos::LayoutLeft, ExecSpace> >::run();
-  TestViewMapOperator< Kokkos::View<int***, Kokkos::LayoutLeft, ExecSpace> >::run();
-  TestViewMapOperator< Kokkos::View<int****, Kokkos::LayoutLeft, ExecSpace> >::run();
-  TestViewMapOperator< Kokkos::View<int*****, Kokkos::LayoutLeft, ExecSpace> >::run();
-  TestViewMapOperator< Kokkos::View<int******, Kokkos::LayoutLeft, ExecSpace> >::run();
-  TestViewMapOperator< Kokkos::View<int*******, Kokkos::LayoutLeft, ExecSpace> >::run();
-
-  TestViewMapOperator< Kokkos::View<int, Kokkos::LayoutRight, ExecSpace> >::run();
-  TestViewMapOperator< Kokkos::View<int*, Kokkos::LayoutRight, ExecSpace> >::run();
-  TestViewMapOperator< Kokkos::View<int**, Kokkos::LayoutRight, ExecSpace> >::run();
-  TestViewMapOperator< Kokkos::View<int***, Kokkos::LayoutRight, ExecSpace> >::run();
-  TestViewMapOperator< Kokkos::View<int****, Kokkos::LayoutRight, ExecSpace> >::run();
-  TestViewMapOperator< Kokkos::View<int*****, Kokkos::LayoutRight, ExecSpace> >::run();
-  TestViewMapOperator< Kokkos::View<int******, Kokkos::LayoutRight, ExecSpace> >::run();
-  TestViewMapOperator< Kokkos::View<int*******, Kokkos::LayoutRight, ExecSpace> >::run();
-}
-
-/*--------------------------------------------------------------------------*/
-
-template< class Space >
-struct TestViewMappingAtomic {
-  typedef typename Space::execution_space ExecSpace;
-  typedef typename Space::memory_space    MemSpace;
-
-  typedef Kokkos::MemoryTraits< Kokkos::Atomic >  mem_trait;
-
-  typedef Kokkos::View< int *, ExecSpace > T;
-  typedef Kokkos::View< int *, ExecSpace, mem_trait >  T_atom;
-
-  T      x;
-  T_atom x_atom;
-
-  constexpr static size_t N = 100000;
-
-  struct TagInit {};
-  struct TagUpdate {};
-  struct TagVerify {};
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const TagInit &, const int i ) const
-  { x( i ) = i; }
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const TagUpdate &, const int i ) const
-  { x_atom( i % 2 ) += 1; }
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const TagVerify &, const int i, long & error_count ) const
-  {
-     if ( i < 2 ) { if ( x( i ) != int( i + N / 2 ) ) ++error_count; }
-     else         { if ( x( i ) != int( i ) ) ++error_count; }
-  }
-
-  TestViewMappingAtomic()
-    : x( "x", N )
-    , x_atom( x )
-    {}
-
-  static void run()
-  {
-    ASSERT_TRUE( T::reference_type_is_lvalue_reference );
-    ASSERT_FALSE( T_atom::reference_type_is_lvalue_reference );
-
-    TestViewMappingAtomic self;
-
-    Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, TagInit >( 0, N ), self );
-    Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, TagUpdate >( 0, N ), self );
-
-    long error_count = -1;
-
-    Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace, TagVerify >( 0, N ), self, error_count );
-
-    ASSERT_EQ( 0, error_count );
-
-    typename TestViewMappingAtomic::T_atom::HostMirror x_host = Kokkos::create_mirror_view( self.x );
-    Kokkos::deep_copy( x_host, self.x );
-
-    error_count = -1;
-
-    Kokkos::parallel_reduce( Kokkos::RangePolicy< Kokkos::DefaultHostExecutionSpace, TagVerify >( 0, N ), 
-      [=] ( const TagVerify &, const int i, long & tmp_error_count )
-    {
-      if ( i < 2 ) {
-        if ( x_host( i ) != int( i + N / 2 ) ) ++tmp_error_count ;
-      }
-      else {
-        if ( x_host( i ) != int( i ) ) ++tmp_error_count ;
-      }
-    }, error_count);
-
-    ASSERT_EQ( 0 , error_count );
-    Kokkos::deep_copy( self.x, x_host );
-  }
-};
-
-/*--------------------------------------------------------------------------*/
-
-template< class Space >
-struct TestViewMappingClassValue {
-  typedef typename Space::execution_space ExecSpace;
-  typedef typename Space::memory_space    MemSpace;
-
-  struct ValueType {
-    KOKKOS_INLINE_FUNCTION
-    ValueType()
-    {
-#if 0
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
-      printf( "TestViewMappingClassValue construct on Cuda\n" );
-#elif defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-      printf( "TestViewMappingClassValue construct on Host\n" );
-#else
-      printf( "TestViewMappingClassValue construct unknown\n" );
-#endif
-#endif
-    }
-    KOKKOS_INLINE_FUNCTION
-    ~ValueType()
-    {
-#if 0
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
-      printf( "TestViewMappingClassValue destruct on Cuda\n" );
-#elif defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-      printf( "TestViewMappingClassValue destruct on Host\n" );
-#else
-      printf( "TestViewMappingClassValue destruct unknown\n" );
-#endif
-#endif
-    }
-  };
-
-  static void run()
-  {
-    using namespace Kokkos::Experimental;
-
-    ExecSpace::fence();
-    {
-      View< ValueType, ExecSpace > a( "a" );
-      ExecSpace::fence();
-    }
-    ExecSpace::fence();
-  }
-};
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestViewMapping_a.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestViewMapping_a.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestViewMapping_a.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,1187 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <gtest/gtest.h>
+
+#include <stdexcept>
+#include <sstream>
+#include <iostream>
+
+#include <Kokkos_Core.hpp>
+
+namespace Test {
+
+template< class Space >
+void test_view_mapping()
+{
+  typedef typename Space::execution_space ExecSpace;
+
+  typedef Kokkos::Experimental::Impl::ViewDimension<>  dim_0;
+  typedef Kokkos::Experimental::Impl::ViewDimension< 2 > dim_s2;
+  typedef Kokkos::Experimental::Impl::ViewDimension< 2, 3 > dim_s2_s3;
+  typedef Kokkos::Experimental::Impl::ViewDimension< 2, 3, 4 > dim_s2_s3_s4;
+
+  typedef Kokkos::Experimental::Impl::ViewDimension< 0 > dim_s0;
+  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 3 > dim_s0_s3;
+  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 3, 4 > dim_s0_s3_s4;
+
+  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0 > dim_s0_s0;
+  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 4 > dim_s0_s0_s4;
+
+  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0 > dim_s0_s0_s0;
+  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0 > dim_s0_s0_s0_s0;
+  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0;
+  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0;
+  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0_s0;
+  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0_s0_s0;
+
+  // Fully static dimensions should not be larger than an int.
+  ASSERT_LE( sizeof( dim_0 ), sizeof( int ) );
+  ASSERT_LE( sizeof( dim_s2 ), sizeof( int ) );
+  ASSERT_LE( sizeof( dim_s2_s3 ), sizeof( int ) );
+  ASSERT_LE( sizeof( dim_s2_s3_s4 ), sizeof( int ) );
+
+  // Rank 1 is size_t.
+  ASSERT_EQ( sizeof( dim_s0 ), sizeof( size_t ) );
+  ASSERT_EQ( sizeof( dim_s0_s3 ), sizeof( size_t ) );
+  ASSERT_EQ( sizeof( dim_s0_s3_s4 ), sizeof( size_t ) );
+
+  // Allow for padding.
+  ASSERT_LE( sizeof( dim_s0_s0 ), 2 * sizeof( size_t ) );
+  ASSERT_LE( sizeof( dim_s0_s0_s4 ), 2 * sizeof( size_t ) );
+
+  ASSERT_LE( sizeof( dim_s0_s0_s0 ), 4 * sizeof( size_t ) );
+  ASSERT_EQ( sizeof( dim_s0_s0_s0_s0 ), 4 * sizeof( unsigned ) );
+  ASSERT_LE( sizeof( dim_s0_s0_s0_s0_s0 ), 6 * sizeof( unsigned ) );
+  ASSERT_EQ( sizeof( dim_s0_s0_s0_s0_s0_s0 ), 6 * sizeof( unsigned ) );
+  ASSERT_LE( sizeof( dim_s0_s0_s0_s0_s0_s0_s0 ), 8 * sizeof( unsigned ) );
+  ASSERT_EQ( sizeof( dim_s0_s0_s0_s0_s0_s0_s0_s0 ), 8 * sizeof( unsigned ) );
+
+  static_assert( int( dim_0::rank ) == int( 0 ), "" );
+  static_assert( int( dim_0::rank_dynamic ) == int( 0 ), "" );
+  static_assert( int( dim_0::ArgN0 ) == 1, "" );
+  static_assert( int( dim_0::ArgN1 ) == 1, "" );
+  static_assert( int( dim_0::ArgN2 ) == 1, "" );
+
+  static_assert( int( dim_s2::rank ) == int( 1 ), "" );
+  static_assert( int( dim_s2::rank_dynamic ) == int( 0 ), "" );
+  static_assert( int( dim_s2::ArgN0 ) == 2, "" );
+  static_assert( int( dim_s2::ArgN1 ) == 1, "" );
+
+  static_assert( int( dim_s2_s3::rank ) == int( 2 ), "" );
+  static_assert( int( dim_s2_s3::rank_dynamic ) == int( 0 ), "" );
+  static_assert( int( dim_s2_s3::ArgN0 ) == 2, "" );
+  static_assert( int( dim_s2_s3::ArgN1 ) == 3, "" );
+  static_assert( int( dim_s2_s3::ArgN2 ) == 1, "" );
+
+  static_assert( int( dim_s2_s3_s4::rank ) == int( 3 ), "" );
+  static_assert( int( dim_s2_s3_s4::rank_dynamic ) == int( 0 ), "" );
+  static_assert( int( dim_s2_s3_s4::ArgN0 ) == 2, "" );
+  static_assert( int( dim_s2_s3_s4::ArgN1 ) == 3, "" );
+  static_assert( int( dim_s2_s3_s4::ArgN2 ) == 4, "" );
+  static_assert( int( dim_s2_s3_s4::ArgN3 ) == 1, "" );
+
+  static_assert( int( dim_s0::rank ) == int( 1 ), "" );
+  static_assert( int( dim_s0::rank_dynamic ) == int( 1 ), "" );
+
+  static_assert( int( dim_s0_s3::rank ) == int( 2 ), "" );
+  static_assert( int( dim_s0_s3::rank_dynamic ) == int( 1 ), "" );
+  static_assert( int( dim_s0_s3::ArgN0 ) == 0, "" );
+  static_assert( int( dim_s0_s3::ArgN1 ) == 3, "" );
+
+  static_assert( int( dim_s0_s3_s4::rank ) == int( 3 ), "" );
+  static_assert( int( dim_s0_s3_s4::rank_dynamic ) == int( 1 ), "" );
+  static_assert( int( dim_s0_s3_s4::ArgN0 ) == 0, "" );
+  static_assert( int( dim_s0_s3_s4::ArgN1 ) == 3, "" );
+  static_assert( int( dim_s0_s3_s4::ArgN2 ) == 4, "" );
+
+  static_assert( int( dim_s0_s0_s4::rank ) == int( 3 ), "" );
+  static_assert( int( dim_s0_s0_s4::rank_dynamic ) == int( 2 ), "" );
+  static_assert( int( dim_s0_s0_s4::ArgN0 ) == 0, "" );
+  static_assert( int( dim_s0_s0_s4::ArgN1 ) == 0, "" );
+  static_assert( int( dim_s0_s0_s4::ArgN2 ) == 4, "" );
+
+  static_assert( int( dim_s0_s0_s0::rank ) == int( 3 ), "" );
+  static_assert( int( dim_s0_s0_s0::rank_dynamic ) == int( 3 ), "" );
+
+  static_assert( int( dim_s0_s0_s0_s0::rank ) == int( 4 ), "" );
+  static_assert( int( dim_s0_s0_s0_s0::rank_dynamic ) == int( 4 ), "" );
+
+  static_assert( int( dim_s0_s0_s0_s0_s0::rank ) == int( 5 ), "" );
+  static_assert( int( dim_s0_s0_s0_s0_s0::rank_dynamic ) == int( 5 ), "" );
+
+  static_assert( int( dim_s0_s0_s0_s0_s0_s0::rank ) == int( 6 ), "" );
+  static_assert( int( dim_s0_s0_s0_s0_s0_s0::rank_dynamic ) == int( 6 ), "" );
+
+  static_assert( int( dim_s0_s0_s0_s0_s0_s0_s0::rank ) == int( 7 ), "" );
+  static_assert( int( dim_s0_s0_s0_s0_s0_s0_s0::rank_dynamic ) == int( 7 ), "" );
+
+  static_assert( int( dim_s0_s0_s0_s0_s0_s0_s0_s0::rank ) == int( 8 ), "" );
+  static_assert( int( dim_s0_s0_s0_s0_s0_s0_s0_s0::rank_dynamic ) == int( 8 ), "" );
+
+  dim_s0          d1( 2, 3, 4, 5, 6, 7, 8, 9 );
+  dim_s0_s0       d2( 2, 3, 4, 5, 6, 7, 8, 9 );
+  dim_s0_s0_s0    d3( 2, 3, 4, 5, 6, 7, 8, 9 );
+  dim_s0_s0_s0_s0 d4( 2, 3, 4, 5, 6, 7, 8, 9 );
+
+  ASSERT_EQ( d1.N0, 2 );
+  ASSERT_EQ( d2.N0, 2 );
+  ASSERT_EQ( d3.N0, 2 );
+  ASSERT_EQ( d4.N0, 2 );
+
+  ASSERT_EQ( d1.N1, 1 );
+  ASSERT_EQ( d2.N1, 3 );
+  ASSERT_EQ( d3.N1, 3 );
+  ASSERT_EQ( d4.N1, 3 );
+
+  ASSERT_EQ( d1.N2, 1 );
+  ASSERT_EQ( d2.N2, 1 );
+  ASSERT_EQ( d3.N2, 4 );
+  ASSERT_EQ( d4.N2, 4 );
+
+  ASSERT_EQ( d1.N3, 1 );
+  ASSERT_EQ( d2.N3, 1 );
+  ASSERT_EQ( d3.N3, 1 );
+  ASSERT_EQ( d4.N3, 5 );
+
+  //----------------------------------------
+
+  typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s0, Kokkos::LayoutStride > stride_s0_s0_s0;
+
+  //----------------------------------------
+  // Static dimension.
+  {
+    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s2_s3_s4, Kokkos::LayoutLeft > left_s2_s3_s4;
+
+    ASSERT_EQ( sizeof( left_s2_s3_s4 ), sizeof( dim_s2_s3_s4 ) );
+
+    left_s2_s3_s4 off3;
+
+    stride_s0_s0_s0 stride3( off3 );
+
+    ASSERT_EQ( off3.stride_0(), 1 );
+    ASSERT_EQ( off3.stride_1(), 2 );
+    ASSERT_EQ( off3.stride_2(), 6 );
+    ASSERT_EQ( off3.span(), 24 );
+
+    ASSERT_EQ( off3.stride_0(), stride3.stride_0() );
+    ASSERT_EQ( off3.stride_1(), stride3.stride_1() );
+    ASSERT_EQ( off3.stride_2(), stride3.stride_2() );
+    ASSERT_EQ( off3.span(), stride3.span() );
+
+    int offset = 0;
+
+    for ( int k = 0; k < 4; ++k )
+    for ( int j = 0; j < 3; ++j )
+    for ( int i = 0; i < 2; ++i, ++offset )
+    {
+      ASSERT_EQ( off3( i, j, k ), offset );
+      ASSERT_EQ( stride3( i, j, k ), off3( i, j, k ) );
+    }
+  }
+
+  //----------------------------------------
+  // Small dimension is unpadded.
+  {
+    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
+
+    left_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
+                          , Kokkos::LayoutLeft( 2, 3, 0, 0, 0, 0, 0, 0 ) );
+
+    stride_s0_s0_s0  stride3( dyn_off3 );
+
+    ASSERT_EQ( dyn_off3.m_dim.rank, 3 );
+    ASSERT_EQ( dyn_off3.m_dim.N0, 2 );
+    ASSERT_EQ( dyn_off3.m_dim.N1, 3 );
+    ASSERT_EQ( dyn_off3.m_dim.N2, 4 );
+    ASSERT_EQ( dyn_off3.m_dim.N3, 1 );
+    ASSERT_EQ( dyn_off3.size(), 2 * 3 * 4 );
+
+    const Kokkos::LayoutLeft layout = dyn_off3.layout();
+
+    ASSERT_EQ( layout.dimension[0], 2 );
+    ASSERT_EQ( layout.dimension[1], 3 );
+    ASSERT_EQ( layout.dimension[2], 4 );
+    ASSERT_EQ( layout.dimension[3], 1 );
+    ASSERT_EQ( layout.dimension[4], 1 );
+    ASSERT_EQ( layout.dimension[5], 1 );
+    ASSERT_EQ( layout.dimension[6], 1 );
+    ASSERT_EQ( layout.dimension[7], 1 );
+
+    ASSERT_EQ( stride3.m_dim.rank, 3 );
+    ASSERT_EQ( stride3.m_dim.N0, 2 );
+    ASSERT_EQ( stride3.m_dim.N1, 3 );
+    ASSERT_EQ( stride3.m_dim.N2, 4 );
+    ASSERT_EQ( stride3.m_dim.N3, 1 );
+    ASSERT_EQ( stride3.size(), 2 * 3 * 4 );
+
+    int offset = 0;
+
+    for ( int k = 0; k < 4; ++k )
+    for ( int j = 0; j < 3; ++j )
+    for ( int i = 0; i < 2; ++i, ++offset )
+    {
+      ASSERT_EQ( offset, dyn_off3( i, j, k ) );
+      ASSERT_EQ( stride3( i, j, k ), dyn_off3( i, j, k ) );
+    }
+
+    ASSERT_EQ( dyn_off3.span(), offset );
+    ASSERT_EQ( stride3.span(), dyn_off3.span() );
+  }
+
+  //----------------------------------------
+  // Large dimension is likely padded.
+  {
+    constexpr int N0 = 2000;
+    constexpr int N1 = 300;
+
+    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
+
+    left_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
+                          , Kokkos::LayoutLeft( N0, N1, 0, 0, 0, 0, 0, 0 ) );
+
+    stride_s0_s0_s0  stride3( dyn_off3 );
+
+    ASSERT_EQ( dyn_off3.m_dim.rank, 3 );
+    ASSERT_EQ( dyn_off3.m_dim.N0, N0 );
+    ASSERT_EQ( dyn_off3.m_dim.N1, N1 );
+    ASSERT_EQ( dyn_off3.m_dim.N2, 4 );
+    ASSERT_EQ( dyn_off3.m_dim.N3, 1 );
+    ASSERT_EQ( dyn_off3.size(), N0 * N1 * 4 );
+
+    ASSERT_EQ( stride3.m_dim.rank, 3 );
+    ASSERT_EQ( stride3.m_dim.N0, N0 );
+    ASSERT_EQ( stride3.m_dim.N1, N1 );
+    ASSERT_EQ( stride3.m_dim.N2, 4 );
+    ASSERT_EQ( stride3.m_dim.N3, 1 );
+    ASSERT_EQ( stride3.size(), N0 * N1 * 4 );
+    ASSERT_EQ( stride3.span(), dyn_off3.span() );
+
+    int offset = 0;
+
+    for ( int k = 0; k < 4; ++k )
+    for ( int j = 0; j < N1; ++j )
+    for ( int i = 0; i < N0; ++i )
+    {
+      ASSERT_LE( offset, dyn_off3( i, j, k ) );
+      ASSERT_EQ( stride3( i, j, k ), dyn_off3( i, j, k ) );
+      offset = dyn_off3( i, j, k ) + 1;
+    }
+
+    ASSERT_LE( offset, dyn_off3.span() );
+  }
+
+  //----------------------------------------
+  // Static dimension.
+  {
+    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s2_s3_s4, Kokkos::LayoutRight > right_s2_s3_s4;
+
+    ASSERT_EQ( sizeof( right_s2_s3_s4 ), sizeof( dim_s2_s3_s4 ) );
+
+    right_s2_s3_s4 off3;
+
+    stride_s0_s0_s0  stride3( off3 );
+
+    ASSERT_EQ( off3.stride_0(), 12 );
+    ASSERT_EQ( off3.stride_1(), 4 );
+    ASSERT_EQ( off3.stride_2(), 1 );
+
+    ASSERT_EQ( off3.dimension_0(), stride3.dimension_0() );
+    ASSERT_EQ( off3.dimension_1(), stride3.dimension_1() );
+    ASSERT_EQ( off3.dimension_2(), stride3.dimension_2() );
+    ASSERT_EQ( off3.stride_0(), stride3.stride_0() );
+    ASSERT_EQ( off3.stride_1(), stride3.stride_1() );
+    ASSERT_EQ( off3.stride_2(), stride3.stride_2() );
+    ASSERT_EQ( off3.span(), stride3.span() );
+
+    int offset = 0;
+
+    for ( int i = 0; i < 2; ++i )
+    for ( int j = 0; j < 3; ++j )
+    for ( int k = 0; k < 4; ++k, ++offset )
+    {
+      ASSERT_EQ( off3( i, j, k ), offset );
+      ASSERT_EQ( off3( i, j, k ), stride3( i, j, k ) );
+    }
+
+    ASSERT_EQ( off3.span(), offset );
+  }
+
+  //----------------------------------------
+  // Small dimension is unpadded.
+  {
+    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
+
+    right_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
+                           , Kokkos::LayoutRight( 2, 3, 0, 0, 0, 0, 0, 0 ) );
+
+    stride_s0_s0_s0  stride3( dyn_off3 );
+
+    ASSERT_EQ( dyn_off3.m_dim.rank, 3 );
+    ASSERT_EQ( dyn_off3.m_dim.N0, 2 );
+    ASSERT_EQ( dyn_off3.m_dim.N1, 3 );
+    ASSERT_EQ( dyn_off3.m_dim.N2, 4 );
+    ASSERT_EQ( dyn_off3.m_dim.N3, 1 );
+    ASSERT_EQ( dyn_off3.size(), 2 * 3 * 4 );
+
+    ASSERT_EQ( dyn_off3.dimension_0(), stride3.dimension_0() );
+    ASSERT_EQ( dyn_off3.dimension_1(), stride3.dimension_1() );
+    ASSERT_EQ( dyn_off3.dimension_2(), stride3.dimension_2() );
+    ASSERT_EQ( dyn_off3.stride_0(), stride3.stride_0() );
+    ASSERT_EQ( dyn_off3.stride_1(), stride3.stride_1() );
+    ASSERT_EQ( dyn_off3.stride_2(), stride3.stride_2() );
+    ASSERT_EQ( dyn_off3.span(), stride3.span() );
+
+    int offset = 0;
+
+    for ( int i = 0; i < 2; ++i )
+    for ( int j = 0; j < 3; ++j )
+    for ( int k = 0; k < 4; ++k, ++offset )
+    {
+      ASSERT_EQ( offset, dyn_off3( i, j, k ) );
+      ASSERT_EQ( dyn_off3( i, j, k ), stride3( i, j, k ) );
+    }
+
+    ASSERT_EQ( dyn_off3.span(), offset );
+  }
+
+  //----------------------------------------
+  // Large dimension is likely padded.
+  {
+    constexpr int N0 = 2000;
+    constexpr int N1 = 300;
+
+    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
+
+    right_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
+                           , Kokkos::LayoutRight( N0, N1, 0, 0, 0, 0, 0, 0 ) );
+
+    stride_s0_s0_s0  stride3( dyn_off3 );
+
+    ASSERT_EQ( dyn_off3.m_dim.rank, 3 );
+    ASSERT_EQ( dyn_off3.m_dim.N0, N0 );
+    ASSERT_EQ( dyn_off3.m_dim.N1, N1 );
+    ASSERT_EQ( dyn_off3.m_dim.N2, 4 );
+    ASSERT_EQ( dyn_off3.m_dim.N3, 1 );
+    ASSERT_EQ( dyn_off3.size(), N0 * N1 * 4 );
+
+    ASSERT_EQ( dyn_off3.dimension_0(), stride3.dimension_0() );
+    ASSERT_EQ( dyn_off3.dimension_1(), stride3.dimension_1() );
+    ASSERT_EQ( dyn_off3.dimension_2(), stride3.dimension_2() );
+    ASSERT_EQ( dyn_off3.stride_0(), stride3.stride_0() );
+    ASSERT_EQ( dyn_off3.stride_1(), stride3.stride_1() );
+    ASSERT_EQ( dyn_off3.stride_2(), stride3.stride_2() );
+    ASSERT_EQ( dyn_off3.span(), stride3.span() );
+
+    int offset = 0;
+
+    for ( int i = 0; i < N0; ++i )
+    for ( int j = 0; j < N1; ++j )
+    for ( int k = 0; k < 4; ++k )
+    {
+      ASSERT_LE( offset, dyn_off3( i, j, k ) );
+      ASSERT_EQ( dyn_off3( i, j, k ), stride3( i, j, k ) );
+      offset = dyn_off3( i, j, k ) + 1;
+    }
+
+    ASSERT_LE( offset, dyn_off3.span() );
+  }
+
+  //----------------------------------------
+  // Subview.
+  {
+    // Mapping rank 4 to rank 3
+    typedef Kokkos::Experimental::Impl::SubviewExtents< 4, 3 > SubviewExtents;
+
+    constexpr int N0 = 1000;
+    constexpr int N1 = 2000;
+    constexpr int N2 = 3000;
+    constexpr int N3 = 4000;
+
+    Kokkos::Experimental::Impl::ViewDimension< N0, N1, N2, N3 > dim;
+
+    SubviewExtents tmp( dim
+                      , N0 / 2
+                      , Kokkos::Experimental::ALL
+                      , std::pair< int, int >( N2 / 4, 10 + N2 / 4 )
+                      , Kokkos::pair< int, int >( N3 / 4, 20 + N3 / 4 )
+                      );
+
+    ASSERT_EQ( tmp.domain_offset( 0 ), N0 / 2 );
+    ASSERT_EQ( tmp.domain_offset( 1 ), 0 );
+    ASSERT_EQ( tmp.domain_offset( 2 ), N2 / 4 );
+    ASSERT_EQ( tmp.domain_offset( 3 ), N3 / 4 );
+
+    ASSERT_EQ( tmp.range_index( 0 ), 1 );
+    ASSERT_EQ( tmp.range_index( 1 ), 2 );
+    ASSERT_EQ( tmp.range_index( 2 ), 3 );
+
+    ASSERT_EQ( tmp.range_extent( 0 ), N1 );
+    ASSERT_EQ( tmp.range_extent( 1 ), 10 );
+    ASSERT_EQ( tmp.range_extent( 2 ), 20 );
+  }
+
+  {
+    constexpr int N0 = 2000;
+    constexpr int N1 = 300;
+
+    constexpr int sub_N0 = 1000;
+    constexpr int sub_N1 = 200;
+    constexpr int sub_N2 = 4;
+
+    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
+
+    left_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
+                          , Kokkos::LayoutLeft( N0, N1, 0, 0, 0, 0, 0, 0 ) );
+
+    Kokkos::Experimental::Impl::SubviewExtents< 3, 3 >
+      sub( dyn_off3.m_dim
+         , Kokkos::pair< int, int >( 0, sub_N0 )
+         , Kokkos::pair< int, int >( 0, sub_N1 )
+         , Kokkos::pair< int, int >( 0, sub_N2 )
+         );
+
+    stride_s0_s0_s0  stride3( dyn_off3, sub );
+
+    ASSERT_EQ( stride3.dimension_0(), sub_N0 );
+    ASSERT_EQ( stride3.dimension_1(), sub_N1 );
+    ASSERT_EQ( stride3.dimension_2(), sub_N2 );
+    ASSERT_EQ( stride3.size(), sub_N0 * sub_N1 * sub_N2 );
+
+    ASSERT_EQ( dyn_off3.stride_0(), stride3.stride_0() );
+    ASSERT_EQ( dyn_off3.stride_1(), stride3.stride_1() );
+    ASSERT_EQ( dyn_off3.stride_2(), stride3.stride_2() );
+    ASSERT_GE( dyn_off3.span()    , stride3.span() );
+
+    for ( int k = 0; k < sub_N2; ++k )
+    for ( int j = 0; j < sub_N1; ++j )
+    for ( int i = 0; i < sub_N0; ++i )
+    {
+      ASSERT_EQ( stride3( i, j, k ), dyn_off3( i, j, k ) );
+    }
+  }
+
+  {
+    constexpr int N0 = 2000;
+    constexpr int N1 = 300;
+
+    constexpr int sub_N0 = 1000;
+    constexpr int sub_N1 = 200;
+    constexpr int sub_N2 = 4;
+
+    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
+
+    right_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
+                           , Kokkos::LayoutRight( N0, N1, 0, 0, 0, 0, 0, 0 ) );
+
+    Kokkos::Experimental::Impl::SubviewExtents< 3, 3 >
+      sub( dyn_off3.m_dim
+         , Kokkos::pair< int, int >( 0, sub_N0 )
+         , Kokkos::pair< int, int >( 0, sub_N1 )
+         , Kokkos::pair< int, int >( 0, sub_N2 )
+         );
+
+    stride_s0_s0_s0  stride3( dyn_off3, sub );
+
+    ASSERT_EQ( stride3.dimension_0(), sub_N0 );
+    ASSERT_EQ( stride3.dimension_1(), sub_N1 );
+    ASSERT_EQ( stride3.dimension_2(), sub_N2 );
+    ASSERT_EQ( stride3.size(), sub_N0 * sub_N1 * sub_N2 );
+
+    ASSERT_EQ( dyn_off3.stride_0(), stride3.stride_0() );
+    ASSERT_EQ( dyn_off3.stride_1(), stride3.stride_1() );
+    ASSERT_EQ( dyn_off3.stride_2(), stride3.stride_2() );
+    ASSERT_GE( dyn_off3.span()    , stride3.span() );
+
+    for ( int i = 0; i < sub_N0; ++i )
+    for ( int j = 0; j < sub_N1; ++j )
+    for ( int k = 0; k < sub_N2; ++k )
+    {
+      ASSERT_EQ( stride3( i, j, k ), dyn_off3( i, j, k ) );
+    }
+  }
+
+  //----------------------------------------
+  // View data analysis.
+  {
+    using namespace Kokkos::Experimental::Impl;
+
+    static_assert( rank_dynamic<>::value == 0, "" );
+    static_assert( rank_dynamic< 1 >::value == 0, "" );
+    static_assert( rank_dynamic< 0 >::value == 1, "" );
+    static_assert( rank_dynamic< 0, 1 >::value == 1, "" );
+    static_assert( rank_dynamic< 0, 0, 1 >::value == 2, "" );
+  }
+
+  {
+    using namespace Kokkos::Experimental::Impl;
+
+    typedef ViewArrayAnalysis< int[] >                 a_int_r1;
+    typedef ViewArrayAnalysis< int**[4][5][6] >        a_int_r5;
+    typedef ViewArrayAnalysis< const int[] >           a_const_int_r1;
+    typedef ViewArrayAnalysis< const int**[4][5][6] >  a_const_int_r5;
+
+    static_assert( a_int_r1::dimension::rank == 1, "" );
+    static_assert( a_int_r1::dimension::rank_dynamic == 1, "" );
+    static_assert( a_int_r5::dimension::ArgN0 == 0, "" );
+    static_assert( a_int_r5::dimension::ArgN1 == 0, "" );
+    static_assert( a_int_r5::dimension::ArgN2 == 4, "" );
+    static_assert( a_int_r5::dimension::ArgN3 == 5, "" );
+    static_assert( a_int_r5::dimension::ArgN4 == 6, "" );
+    static_assert( a_int_r5::dimension::ArgN5 == 1, "" );
+
+    static_assert( std::is_same< typename a_int_r1::dimension, ViewDimension<0> >::value, "" );
+    static_assert( std::is_same< typename a_int_r1::non_const_value_type, int >::value, "" );
+
+    static_assert( a_const_int_r1::dimension::rank == 1, "" );
+    static_assert( a_const_int_r1::dimension::rank_dynamic == 1, "" );
+    static_assert( std::is_same< typename a_const_int_r1::dimension, ViewDimension<0> >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r1::non_const_value_type, int >::value, "" );
+
+    static_assert( a_const_int_r5::dimension::rank == 5, "" );
+    static_assert( a_const_int_r5::dimension::rank_dynamic == 2, "" );
+
+    static_assert( a_const_int_r5::dimension::ArgN0 == 0, "" );
+    static_assert( a_const_int_r5::dimension::ArgN1 == 0, "" );
+    static_assert( a_const_int_r5::dimension::ArgN2 == 4, "" );
+    static_assert( a_const_int_r5::dimension::ArgN3 == 5, "" );
+    static_assert( a_const_int_r5::dimension::ArgN4 == 6, "" );
+    static_assert( a_const_int_r5::dimension::ArgN5 == 1, "" );
+
+    static_assert( std::is_same< typename a_const_int_r5::dimension, ViewDimension<0, 0, 4, 5, 6> >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r5::non_const_value_type, int >::value, "" );
+
+    static_assert( a_int_r5::dimension::rank == 5, "" );
+    static_assert( a_int_r5::dimension::rank_dynamic == 2, "" );
+    static_assert( std::is_same< typename a_int_r5::dimension, ViewDimension<0, 0, 4, 5, 6> >::value, "" );
+    static_assert( std::is_same< typename a_int_r5::non_const_value_type, int >::value, "" );
+  }
+
+  {
+    using namespace Kokkos::Experimental::Impl;
+
+    typedef int t_i4[4];
+
+    // Dimensions of t_i4 are appended to the multdimensional array.
+    typedef ViewArrayAnalysis< t_i4 ***[3] > a_int_r5;
+
+    static_assert( a_int_r5::dimension::rank == 5, "" );
+    static_assert( a_int_r5::dimension::rank_dynamic == 3, "" );
+    static_assert( a_int_r5::dimension::ArgN0 == 0, "" );
+    static_assert( a_int_r5::dimension::ArgN1 == 0, "" );
+    static_assert( a_int_r5::dimension::ArgN2 == 0, "" );
+    static_assert( a_int_r5::dimension::ArgN3 == 3, "" );
+    static_assert( a_int_r5::dimension::ArgN4 == 4, "" );
+    static_assert( std::is_same< typename a_int_r5::non_const_value_type, int >::value, "" );
+  }
+
+  {
+    using namespace Kokkos::Experimental::Impl;
+
+    typedef ViewDataAnalysis< const int[], void >  a_const_int_r1;
+
+    static_assert( std::is_same< typename a_const_int_r1::specialize, void >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r1::dimension, Kokkos::Experimental::Impl::ViewDimension<0> >::value, "" );
+
+    static_assert( std::is_same< typename a_const_int_r1::type, const int * >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r1::value_type, const int >::value, "" );
+
+    static_assert( std::is_same< typename a_const_int_r1::scalar_array_type, const int * >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r1::const_type, const int * >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r1::const_value_type, const int >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r1::const_scalar_array_type, const int * >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r1::non_const_type, int * >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r1::non_const_value_type, int >::value, "" );
+
+    typedef ViewDataAnalysis< const int**[4], void >  a_const_int_r3;
+
+    static_assert( std::is_same< typename a_const_int_r3::specialize, void >::value, "" );
+
+    static_assert( std::is_same< typename a_const_int_r3::dimension, Kokkos::Experimental::Impl::ViewDimension<0, 0, 4> >::value, "" );
+
+    static_assert( std::is_same< typename a_const_int_r3::type, const int**[4] >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r3::value_type, const int >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r3::scalar_array_type, const int**[4] >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r3::const_type, const int**[4] >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r3::const_value_type, const int >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r3::const_scalar_array_type, const int**[4] >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r3::non_const_type, int**[4] >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r3::non_const_value_type, int >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r3::non_const_scalar_array_type, int**[4] >::value, "" );
+
+    // std::cout << "typeid( const int**[4] ).name() = " << typeid( const int**[4] ).name() << std::endl;
+  }
+
+  //----------------------------------------
+
+  {
+    constexpr int N = 10;
+
+    typedef Kokkos::View< int*, Space >        T;
+    typedef Kokkos::View< const int*, Space >  C;
+
+    int data[N];
+
+    T vr1( data, N ); // View of non-const.
+    C cr1( vr1 );     // View of const from view of non-const.
+    C cr2( (const int *) data, N );
+
+    // Generate static_assert error:
+    // T tmp( cr1 );
+
+    ASSERT_EQ( vr1.span(), N );
+    ASSERT_EQ( cr1.span(), N );
+    ASSERT_EQ( vr1.data(), & data[0] );
+    ASSERT_EQ( cr1.data(), & data[0] );
+
+    ASSERT_TRUE( ( std::is_same< typename T::data_type          , int* >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename T::const_data_type    , const int* >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename T::non_const_data_type, int* >::value ) );
+
+    ASSERT_TRUE( ( std::is_same< typename T::scalar_array_type          , int* >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename T::const_scalar_array_type    , const int* >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename T::non_const_scalar_array_type, int* >::value ) );
+
+    ASSERT_TRUE( ( std::is_same< typename T::value_type          , int >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename T::const_value_type    , const int >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename T::non_const_value_type, int >::value ) );
+
+    ASSERT_TRUE( ( std::is_same< typename T::memory_space, typename Space::memory_space >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename T::reference_type, int & >::value ) );
+
+    ASSERT_EQ( T::Rank, 1 );
+
+    ASSERT_TRUE( ( std::is_same< typename C::data_type          , const int* >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename C::const_data_type    , const int* >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename C::non_const_data_type, int* >::value ) );
+
+    ASSERT_TRUE( ( std::is_same< typename C::scalar_array_type          , const int* >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename C::const_scalar_array_type    , const int* >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename C::non_const_scalar_array_type, int* >::value ) );
+
+    ASSERT_TRUE( ( std::is_same< typename C::value_type          , const int >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename C::const_value_type    , const int >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename C::non_const_value_type, int >::value ) );
+
+    ASSERT_TRUE( ( std::is_same< typename C::memory_space, typename Space::memory_space >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename C::reference_type, const int & >::value ) );
+
+    ASSERT_EQ( C::Rank, 1 );
+
+    ASSERT_EQ( vr1.dimension_0(), N );
+
+    if ( Kokkos::Impl::SpaceAccessibility< Kokkos::HostSpace, typename Space::memory_space >::accessible ) {
+      for ( int i = 0; i < N; ++i ) data[i] = i + 1;
+      for ( int i = 0; i < N; ++i ) ASSERT_EQ( vr1[i], i + 1 );
+      for ( int i = 0; i < N; ++i ) ASSERT_EQ( cr1[i], i + 1 );
+
+      {
+        T tmp( vr1 );
+
+        for ( int i = 0; i < N; ++i ) ASSERT_EQ( tmp[i], i + 1 );
+        for ( int i = 0; i < N; ++i ) vr1( i ) = i + 2;
+        for ( int i = 0; i < N; ++i ) ASSERT_EQ( tmp[i], i + 2 );
+      }
+
+      for ( int i = 0; i < N; ++i ) ASSERT_EQ( vr1[i], i + 2 );
+    }
+  }
+
+  {
+    constexpr int N = 10;
+    typedef Kokkos::View< int*, Space >        T;
+    typedef Kokkos::View< const int*, Space >  C;
+
+    T vr1( "vr1", N );
+    C cr1( vr1 );
+
+    ASSERT_TRUE( ( std::is_same< typename T::data_type          , int* >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename T::const_data_type    , const int* >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename T::non_const_data_type, int* >::value ) );
+
+    ASSERT_TRUE( ( std::is_same< typename T::scalar_array_type          , int* >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename T::const_scalar_array_type    , const int* >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename T::non_const_scalar_array_type, int* >::value ) );
+
+    ASSERT_TRUE( ( std::is_same< typename T::value_type          , int >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename T::const_value_type    , const int >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename T::non_const_value_type, int >::value ) );
+
+    ASSERT_TRUE( ( std::is_same< typename T::memory_space, typename Space::memory_space >::value ) );
+    ASSERT_TRUE( ( std::is_same< typename T::reference_type, int & >::value ) );
+    ASSERT_EQ( T::Rank, 1 );
+
+    ASSERT_EQ( vr1.dimension_0(), N );
+
+    if ( Kokkos::Impl::SpaceAccessibility< Kokkos::HostSpace, typename Space::memory_space >::accessible ) {
+      for ( int i = 0; i < N; ++i ) vr1( i ) = i + 1;
+      for ( int i = 0; i < N; ++i ) ASSERT_EQ( vr1[i], i + 1 );
+      for ( int i = 0; i < N; ++i ) ASSERT_EQ( cr1[i], i + 1 );
+
+      {
+        T tmp( vr1 );
+        for ( int i = 0; i < N; ++i ) ASSERT_EQ( tmp[i], i + 1 );
+        for ( int i = 0; i < N; ++i ) vr1( i ) = i + 2;
+        for ( int i = 0; i < N; ++i ) ASSERT_EQ( tmp[i], i + 2 );
+      }
+
+      for ( int i = 0; i < N; ++i ) ASSERT_EQ( vr1[i], i + 2 );
+    }
+  }
+
+  // Testing proper handling of zero-length allocations.
+  {
+    constexpr int N = 0;
+    typedef Kokkos::View< int*, Space >        T;
+    typedef Kokkos::View< const int*, Space >  C;
+
+    T vr1( "vr1", N );
+    C cr1( vr1 );
+
+    ASSERT_EQ( vr1.dimension_0(), 0 );
+    ASSERT_EQ( cr1.dimension_0(), 0 );
+  }
+
+  // Testing using space instance for allocation.
+  // The execution space of the memory space must be available for view data initialization.
+  if ( std::is_same< ExecSpace, typename ExecSpace::memory_space::execution_space >::value ) {
+
+    using namespace Kokkos::Experimental;
+
+    typedef typename ExecSpace::memory_space  memory_space;
+    typedef View< int*, memory_space >        V;
+
+    constexpr int N = 10;
+
+    memory_space mem_space;
+
+    V v( "v", N );
+    V va( view_alloc(), N );
+    V vb( view_alloc( "vb" ), N );
+    V vc( view_alloc( "vc", AllowPadding ), N );
+    V vd( view_alloc( "vd", WithoutInitializing ), N );
+    V ve( view_alloc( "ve", WithoutInitializing, AllowPadding ), N );
+    V vf( view_alloc( "vf", mem_space, WithoutInitializing, AllowPadding ), N );
+    V vg( view_alloc( mem_space, "vg", WithoutInitializing, AllowPadding ), N );
+    V vh( view_alloc( WithoutInitializing, AllowPadding ), N );
+    V vi( view_alloc( WithoutInitializing ), N );
+    V vj( view_alloc( std::string( "vj" ), AllowPadding ), N );
+    V vk( view_alloc( mem_space, std::string( "vk" ), AllowPadding ), N );
+  }
+
+  {
+    typedef Kokkos::ViewTraits< int***, Kokkos::LayoutStride, ExecSpace >           traits_t;
+    typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0 >                    dims_t;
+    typedef Kokkos::Experimental::Impl::ViewOffset< dims_t, Kokkos::LayoutStride >  offset_t;
+
+    Kokkos::LayoutStride stride;
+
+    stride.dimension[0] = 3;
+    stride.dimension[1] = 4;
+    stride.dimension[2] = 5;
+    stride.stride[0] = 4;
+    stride.stride[1] = 1;
+    stride.stride[2] = 12;
+
+    const offset_t offset( std::integral_constant< unsigned, 0 >(), stride );
+
+    ASSERT_EQ( offset.dimension_0(), 3 );
+    ASSERT_EQ( offset.dimension_1(), 4 );
+    ASSERT_EQ( offset.dimension_2(), 5 );
+
+    ASSERT_EQ( offset.stride_0(), 4 );
+    ASSERT_EQ( offset.stride_1(), 1 );
+    ASSERT_EQ( offset.stride_2(), 12 );
+
+    ASSERT_EQ( offset.span(), 60 );
+    ASSERT_TRUE( offset.span_is_contiguous() );
+
+    Kokkos::Experimental::Impl::ViewMapping< traits_t, void >
+      v( Kokkos::Experimental::Impl::ViewCtorProp< int* >( (int*) 0 ), stride );
+  }
+
+  {
+    typedef Kokkos::View< int**, Space > V;
+    typedef typename V::HostMirror M;
+    typedef typename Kokkos::View< int**, Space >::array_layout layout_type;
+
+    constexpr int N0 = 10;
+    constexpr int N1 = 11;
+
+    V a( "a", N0, N1 );
+    M b = Kokkos::Experimental::create_mirror( a );
+    M c = Kokkos::Experimental::create_mirror_view( a );
+    M d;
+
+    for ( int i0 = 0; i0 < N0; ++i0 )
+    for ( int i1 = 0; i1 < N1; ++i1 )
+    {
+      b( i0, i1 ) = 1 + i0 + i1 * N0;
+    }
+
+    Kokkos::Experimental::deep_copy( a, b );
+    Kokkos::Experimental::deep_copy( c, a );
+
+    for ( int i0 = 0; i0 < N0; ++i0 )
+    for ( int i1 = 0; i1 < N1; ++i1 )
+    {
+      ASSERT_EQ( b( i0, i1 ), c( i0, i1 ) );
+    }
+
+    Kokkos::Experimental::resize( b, 5, 6 );
+
+    for ( int i0 = 0; i0 < 5; ++i0 )
+    for ( int i1 = 0; i1 < 6; ++i1 )
+    {
+      int val = 1 + i0 + i1 * N0;
+      ASSERT_EQ( b( i0, i1 ), c( i0, i1 ) );
+      ASSERT_EQ( b( i0, i1 ), val );
+    }
+
+    Kokkos::Experimental::realloc( c, 5, 6 );
+    Kokkos::Experimental::realloc( d, 5, 6 );
+
+    ASSERT_EQ( b.dimension_0(), 5 );
+    ASSERT_EQ( b.dimension_1(), 6 );
+    ASSERT_EQ( c.dimension_0(), 5 );
+    ASSERT_EQ( c.dimension_1(), 6 );
+    ASSERT_EQ( d.dimension_0(), 5 );
+    ASSERT_EQ( d.dimension_1(), 6 );
+
+    layout_type layout( 7, 8 );
+    Kokkos::Experimental::resize( b, layout );
+    for ( int i0 = 0; i0 < 7; ++i0 )
+    for ( int i1 = 6; i1 < 8; ++i1 )
+    {
+      b( i0, i1 ) = 1 + i0 + i1 * N0;
+    }
+
+    for ( int i0 = 5; i0 < 7; ++i0 )
+    for ( int i1 = 0; i1 < 8; ++i1 )
+    {
+      b( i0, i1 ) = 1 + i0 + i1 * N0;
+    }
+
+    for ( int i0 = 0; i0 < 7; ++i0 )
+    for ( int i1 = 0; i1 < 8; ++i1 )
+    {
+       int val = 1 + i0 + i1 * N0;
+       ASSERT_EQ( b( i0, i1 ), val );
+    }
+
+    Kokkos::Experimental::realloc( c, layout );
+    Kokkos::Experimental::realloc( d, layout );
+
+    ASSERT_EQ( b.dimension_0(), 7 );
+    ASSERT_EQ( b.dimension_1(), 8 );
+    ASSERT_EQ( c.dimension_0(), 7 );
+    ASSERT_EQ( c.dimension_1(), 8 );
+    ASSERT_EQ( d.dimension_0(), 7 );
+    ASSERT_EQ( d.dimension_1(), 8 );
+  }
+
+  {
+    typedef Kokkos::View< int**, Kokkos::LayoutStride, Space > V;
+    typedef typename V::HostMirror M;
+    typedef typename Kokkos::View< int**, Kokkos::LayoutStride, Space >::array_layout layout_type;
+
+    constexpr int N0 = 10;
+    constexpr int N1 = 11;
+
+    const int dimensions[] = { N0, N1 };
+    const int order[] = { 1, 0 };
+
+    V a( "a", Kokkos::LayoutStride::order_dimensions( 2, order, dimensions ) );
+    M b = Kokkos::Experimental::create_mirror( a );
+    M c = Kokkos::Experimental::create_mirror_view( a );
+    M d;
+
+    for ( int i0 = 0; i0 < N0; ++i0 )
+    for ( int i1 = 0; i1 < N1; ++i1 )
+    {
+      b( i0, i1 ) = 1 + i0 + i1 * N0;
+    }
+
+    Kokkos::Experimental::deep_copy( a, b );
+    Kokkos::Experimental::deep_copy( c, a );
+
+    for ( int i0 = 0; i0 < N0; ++i0 )
+    for ( int i1 = 0; i1 < N1; ++i1 )
+    {
+      ASSERT_EQ( b( i0, i1 ), c( i0, i1 ) );
+    }
+
+    const int dimensions2[] = { 7, 8 };
+    const int order2[] = { 1, 0 };
+    layout_type layout = layout_type::order_dimensions( 2, order2, dimensions2 );
+    Kokkos::Experimental::resize( b, layout );
+
+    for ( int i0 = 0; i0 < 7; ++i0 )
+    for ( int i1 = 0; i1 < 8; ++i1 )
+    {
+       int val = 1 + i0 + i1 * N0;
+       ASSERT_EQ( b( i0, i1 ), c( i0, i1 ) );
+       ASSERT_EQ( b( i0, i1 ), val );
+    }
+
+    Kokkos::Experimental::realloc( c, layout );
+    Kokkos::Experimental::realloc( d, layout );
+
+    ASSERT_EQ( b.dimension_0(), 7 );
+    ASSERT_EQ( b.dimension_1(), 8 );
+    ASSERT_EQ( c.dimension_0(), 7 );
+    ASSERT_EQ( c.dimension_1(), 8 );
+    ASSERT_EQ( d.dimension_0(), 7 );
+    ASSERT_EQ( d.dimension_1(), 8 );
+
+  }
+
+  {
+    typedef Kokkos::View< int*, Space > V;
+    typedef Kokkos::View< int*, Space, Kokkos::MemoryUnmanaged > U;
+
+    V a( "a", 10 );
+
+    ASSERT_EQ( a.use_count(), 1 );
+
+    V b = a;
+
+    ASSERT_EQ( a.use_count(), 2 );
+    ASSERT_EQ( b.use_count(), 2 );
+
+    {
+      U c = b; // 'c' is compile-time unmanaged.
+
+      ASSERT_EQ( a.use_count(), 2 );
+      ASSERT_EQ( b.use_count(), 2 );
+      ASSERT_EQ( c.use_count(), 2 );
+
+      V d = c; // 'd' is run-time unmanaged.
+
+      ASSERT_EQ( a.use_count(), 2 );
+      ASSERT_EQ( b.use_count(), 2 );
+      ASSERT_EQ( c.use_count(), 2 );
+      ASSERT_EQ( d.use_count(), 2 );
+    }
+
+    ASSERT_EQ( a.use_count(), 2 );
+    ASSERT_EQ( b.use_count(), 2 );
+
+    b = V();
+
+    ASSERT_EQ( a.use_count(), 1 );
+    ASSERT_EQ( b.use_count(), 0 );
+
+#if !defined( KOKKOS_ENABLE_CUDA_LAMBDA )
+    // Cannot launch host lambda when CUDA lambda is enabled.
+
+    typedef typename Kokkos::Impl::HostMirror< Space >::Space::execution_space host_exec_space;
+
+    Kokkos::parallel_for( Kokkos::RangePolicy< host_exec_space >( 0, 10 ), KOKKOS_LAMBDA ( int i ) {
+      // 'a' is captured by copy, and the capture mechanism converts 'a' to an
+      // unmanaged copy.  When the parallel dispatch accepts a move for the
+      // lambda, this count should become 1.
+      ASSERT_EQ( a.use_count(), 2 );
+      V x = a;
+      ASSERT_EQ( a.use_count(), 2 );
+      ASSERT_EQ( x.use_count(), 2 );
+    });
+#endif // #if !defined( KOKKOS_ENABLE_CUDA_LAMBDA )
+  }
+}
+
+TEST_F( TEST_CATEGORY , view_mapping )
+{
+   test_view_mapping< TEST_EXECSPACE >();
+}
+/*--------------------------------------------------------------------------*/
+
+template< class ViewType >
+struct TestViewMapOperator {
+
+  static_assert( ViewType::reference_type_is_lvalue_reference
+               , "Test only valid for lvalue reference type" );
+
+  const ViewType v;
+
+  KOKKOS_INLINE_FUNCTION
+  void test_left( size_t i0, long & error_count ) const
+  {
+    typename ViewType::value_type * const base_ptr = & v( 0, 0, 0, 0, 0, 0, 0, 0 );
+    const size_t n1 = v.dimension_1();
+    const size_t n2 = v.dimension_2();
+    const size_t n3 = v.dimension_3();
+    const size_t n4 = v.dimension_4();
+    const size_t n5 = v.dimension_5();
+    const size_t n6 = v.dimension_6();
+    const size_t n7 = v.dimension_7();
+
+    long offset = 0;
+
+    for ( size_t i7 = 0; i7 < n7; ++i7 )
+    for ( size_t i6 = 0; i6 < n6; ++i6 )
+    for ( size_t i5 = 0; i5 < n5; ++i5 )
+    for ( size_t i4 = 0; i4 < n4; ++i4 )
+    for ( size_t i3 = 0; i3 < n3; ++i3 )
+    for ( size_t i2 = 0; i2 < n2; ++i2 )
+    for ( size_t i1 = 0; i1 < n1; ++i1 )
+    {
+      const long d = & v( i0, i1, i2, i3, i4, i5, i6, i7 ) - base_ptr;
+      if ( d < offset ) ++error_count;
+      offset = d;
+    }
+
+    if ( v.span() <= size_t( offset ) ) ++error_count;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void test_right( size_t i0, long & error_count ) const
+  {
+    typename ViewType::value_type * const base_ptr = & v( 0, 0, 0, 0, 0, 0, 0, 0 );
+    const size_t n1 = v.dimension_1();
+    const size_t n2 = v.dimension_2();
+    const size_t n3 = v.dimension_3();
+    const size_t n4 = v.dimension_4();
+    const size_t n5 = v.dimension_5();
+    const size_t n6 = v.dimension_6();
+    const size_t n7 = v.dimension_7();
+
+    long offset = 0;
+
+    for ( size_t i1 = 0; i1 < n1; ++i1 )
+    for ( size_t i2 = 0; i2 < n2; ++i2 )
+    for ( size_t i3 = 0; i3 < n3; ++i3 )
+    for ( size_t i4 = 0; i4 < n4; ++i4 )
+    for ( size_t i5 = 0; i5 < n5; ++i5 )
+    for ( size_t i6 = 0; i6 < n6; ++i6 )
+    for ( size_t i7 = 0; i7 < n7; ++i7 )
+    {
+      const long d = & v( i0, i1, i2, i3, i4, i5, i6, i7 ) - base_ptr;
+      if ( d < offset ) ++error_count;
+      offset = d;
+    }
+
+    if ( v.span() <= size_t( offset ) ) ++error_count;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( size_t i, long & error_count ) const
+  {
+    if ( std::is_same< typename ViewType::array_layout, Kokkos::LayoutLeft >::value ) {
+      test_left( i, error_count );
+    }
+    else if ( std::is_same< typename ViewType::array_layout, Kokkos::LayoutRight >::value ) {
+      test_right( i, error_count );
+    }
+  }
+
+  enum { N0 = 10 };
+  enum { N1 = 9 };
+  enum { N2 = 8 };
+  enum { N3 = 7 };
+  enum { N4 = 6 };
+  enum { N5 = 5 };
+  enum { N6 = 4 };
+  enum { N7 = 3 };
+
+  TestViewMapOperator() : v( "Test", N0, N1, N2, N3, N4, N5, N6, N7 ) {}
+
+  void run()
+  {
+    ASSERT_EQ( v.dimension_0(), ( 0 < ViewType::rank ? TestViewMapOperator<ViewType>::N0 : 1 ) );
+    ASSERT_EQ( v.dimension_1(), ( 1 < ViewType::rank ? TestViewMapOperator<ViewType>::N1 : 1 ) );
+    ASSERT_EQ( v.dimension_2(), ( 2 < ViewType::rank ? TestViewMapOperator<ViewType>::N2 : 1 ) );
+    ASSERT_EQ( v.dimension_3(), ( 3 < ViewType::rank ? TestViewMapOperator<ViewType>::N3 : 1 ) );
+    ASSERT_EQ( v.dimension_4(), ( 4 < ViewType::rank ? TestViewMapOperator<ViewType>::N4 : 1 ) );
+    ASSERT_EQ( v.dimension_5(), ( 5 < ViewType::rank ? TestViewMapOperator<ViewType>::N5 : 1 ) );
+    ASSERT_EQ( v.dimension_6(), ( 6 < ViewType::rank ? TestViewMapOperator<ViewType>::N6 : 1 ) );
+    ASSERT_EQ( v.dimension_7(), ( 7 < ViewType::rank ? TestViewMapOperator<ViewType>::N7 : 1 ) );
+
+    ASSERT_LE( v.dimension_0() *
+               v.dimension_1() *
+               v.dimension_2() *
+               v.dimension_3() *
+               v.dimension_4() *
+               v.dimension_5() *
+               v.dimension_6() *
+               v.dimension_7()
+             , v.span() );
+
+    long error_count;
+    Kokkos::RangePolicy< typename ViewType::execution_space > range( 0, v.dimension_0() );
+    Kokkos::parallel_reduce( range, *this, error_count );
+    ASSERT_EQ( 0, error_count );
+}
+};
+
+template< class Space >
+void test_view_mapping_operator()
+{
+  typedef typename Space::execution_space ExecSpace;
+
+  { TestViewMapOperator< Kokkos::View<int, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+  { TestViewMapOperator< Kokkos::View<int*, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+  { TestViewMapOperator< Kokkos::View<int**, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+  { TestViewMapOperator< Kokkos::View<int***, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+  { TestViewMapOperator< Kokkos::View<int****, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+  { TestViewMapOperator< Kokkos::View<int*****, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+  { TestViewMapOperator< Kokkos::View<int******, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+  { TestViewMapOperator< Kokkos::View<int*******, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+
+  { TestViewMapOperator< Kokkos::View<int, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
+  { TestViewMapOperator< Kokkos::View<int*, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
+  { TestViewMapOperator< Kokkos::View<int**, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
+  { TestViewMapOperator< Kokkos::View<int***, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
+  { TestViewMapOperator< Kokkos::View<int****, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
+  { TestViewMapOperator< Kokkos::View<int*****, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
+  { TestViewMapOperator< Kokkos::View<int******, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
+  { TestViewMapOperator< Kokkos::View<int*******, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
+}
+
+TEST_F( TEST_CATEGORY , view_mapping_operator )
+{
+  test_view_mapping_operator< TEST_EXECSPACE >();
+}
+
+}
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestViewMapping_b.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestViewMapping_b.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestViewMapping_b.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestViewMapping_b.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,186 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <gtest/gtest.h>
+
+#include <stdexcept>
+#include <sstream>
+#include <iostream>
+
+#include <Kokkos_Core.hpp>
+
+namespace Test {
+
+/*--------------------------------------------------------------------------*/
+
+template< class Space >
+struct TestViewMappingAtomic {
+  typedef typename Space::execution_space ExecSpace;
+  typedef typename Space::memory_space    MemSpace;
+
+  typedef Kokkos::MemoryTraits< Kokkos::Atomic >  mem_trait;
+
+  typedef Kokkos::View< int *, ExecSpace > T;
+  typedef Kokkos::View< int *, ExecSpace, mem_trait >  T_atom;
+
+  T      x;
+  T_atom x_atom;
+
+  enum { N = 100000};
+
+  struct TagInit {};
+  struct TagUpdate {};
+  struct TagVerify {};
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const TagInit &, const int i ) const
+  { x( i ) = i; }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const TagUpdate &, const int i ) const
+  { x_atom( i % 2 ) += 1; }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const TagVerify &, const int i, long & error_count ) const
+  {
+     if ( i < 2 ) { if ( x( i ) != int( i + N / 2 ) ) ++error_count; }
+     else         { if ( x( i ) != int( i ) ) ++error_count; }
+  }
+
+  TestViewMappingAtomic()
+    : x( "x", N )
+    , x_atom( x )
+    {}
+
+  void run() {
+
+    ASSERT_TRUE( T::reference_type_is_lvalue_reference );
+    ASSERT_FALSE( T_atom::reference_type_is_lvalue_reference );
+
+    Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, TagInit >  ( 0, N ), *this );
+    Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, TagUpdate >( 0, N ), *this );
+
+    long error_count = -1;
+
+    Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace, TagVerify >( 0, N ), *this, error_count );
+
+    ASSERT_EQ( 0, error_count );
+
+    typename T_atom::HostMirror x_host = Kokkos::create_mirror_view( x );
+    Kokkos::deep_copy( x_host, x );
+
+    error_count = -1;
+
+    Kokkos::parallel_reduce( Kokkos::RangePolicy< Kokkos::DefaultHostExecutionSpace, TagVerify >( 0, N ), 
+      [=] ( const TagVerify &, const int i, long & tmp_error_count )
+    {
+      if ( i < 2 ) {
+        if ( x_host( i ) != int( i + N / 2 ) ) ++tmp_error_count ;
+      }
+      else {
+        if ( x_host( i ) != int( i ) ) ++tmp_error_count ;
+      }
+    }, error_count);
+
+    ASSERT_EQ( 0 , error_count );
+    Kokkos::deep_copy( x, x_host );
+  }
+};
+
+TEST_F( TEST_CATEGORY , view_mapping_atomic )
+{
+  TestViewMappingAtomic< TEST_EXECSPACE > f;
+  f.run();
+}
+
+/*--------------------------------------------------------------------------*/
+namespace Test {
+struct ValueType {
+    KOKKOS_INLINE_FUNCTION
+    ValueType() 
+    {
+#if 0
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
+      printf( "TestViewMappingClassValue construct on Cuda\n" );
+#elif defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      printf( "TestViewMappingClassValue construct on Host\n" );
+#else
+      printf( "TestViewMappingClassValue construct unknown\n" );
+#endif
+#endif
+    }
+    KOKKOS_INLINE_FUNCTION
+    ~ValueType()
+    {
+#if 0
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
+      printf( "TestViewMappingClassValue destruct on Cuda\n" );
+#elif defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      printf( "TestViewMappingClassValue destruct on Host\n" );
+#else
+      printf( "TestViewMappingClassValue destruct unknown\n" );
+#endif
+#endif
+    }
+  };
+}
+
+template< class Space >
+void test_view_mapping_class_value()
+{
+  typedef typename Space::execution_space ExecSpace;
+
+  ExecSpace::fence();
+  {
+    Kokkos::View< Test::ValueType, ExecSpace > a( "a" );
+    ExecSpace::fence();
+  }
+  ExecSpace::fence();
+}
+
+TEST_F( TEST_CATEGORY , view_mapping_class_value )
+{
+  test_view_mapping_class_value< TEST_EXECSPACE >();
+}
+
+}
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,211 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <gtest/gtest.h>
+
+#include <stdexcept>
+#include <sstream>
+#include <iostream>
+
+#include <Kokkos_Core.hpp>
+
+namespace Test {
+
+template< class Space >
+struct TestViewMappingSubview
+{
+  typedef typename Space::execution_space ExecSpace;
+  typedef typename Space::memory_space    MemSpace;
+
+  typedef Kokkos::pair< int, int > range;
+
+  enum { AN = 10 };
+  typedef Kokkos::View< int*, ExecSpace >  AT;
+  typedef Kokkos::View< const int*, ExecSpace >  ACT;
+  typedef Kokkos::Subview< AT, range >  AS;
+
+  enum { BN0 = 10, BN1 = 11, BN2 = 12 };
+  typedef Kokkos::View< int***, ExecSpace >  BT;
+  typedef Kokkos::Subview< BT, range, range, range >  BS;
+
+  enum { CN0 = 10, CN1 = 11, CN2 = 12 };
+  typedef Kokkos::View< int***[13][14], ExecSpace >  CT;
+  typedef Kokkos::Subview< CT, range, range, range, int, int >  CS;
+
+  enum { DN0 = 10, DN1 = 11, DN2 = 12, DN3 = 13, DN4 = 14 };
+  typedef Kokkos::View< int***[DN3][DN4], ExecSpace >  DT;
+  typedef Kokkos::Subview< DT, int, range, range, range, int >  DS;
+
+  typedef Kokkos::View< int***[13][14], Kokkos::LayoutLeft, ExecSpace >  DLT;
+  typedef Kokkos::Subview< DLT, range, int, int, int, int >  DLS1;
+
+  static_assert( DLS1::rank == 1 && std::is_same< typename DLS1::array_layout, Kokkos::LayoutLeft >::value
+               , "Subview layout error for rank 1 subview of left-most range of LayoutLeft" );
+
+  typedef Kokkos::View< int***[13][14], Kokkos::LayoutRight, ExecSpace >  DRT;
+  typedef Kokkos::Subview< DRT, int, int, int, int, range >  DRS1;
+
+  static_assert( DRS1::rank == 1 && std::is_same< typename DRS1::array_layout, Kokkos::LayoutRight >::value
+               , "Subview layout error for rank 1 subview of right-most range of LayoutRight" );
+
+  AT Aa;
+  AS Ab;
+  ACT Ac;
+  BT Ba;
+  BS Bb;
+  CT Ca;
+  CS Cb;
+  DT Da;
+  DS Db;
+
+  TestViewMappingSubview()
+    : Aa( "Aa", AN )
+    , Ab( Kokkos::Experimental::subview( Aa, std::pair< int, int >( 1, AN - 1 ) ) )
+    , Ac( Aa, std::pair< int, int >( 1, AN - 1 ) )
+    , Ba( "Ba", BN0, BN1, BN2 )
+    , Bb( Kokkos::Experimental::subview( Ba
+                                        , std::pair< int, int >( 1, BN0 - 1 )
+                                        , std::pair< int, int >( 1, BN1 - 1 )
+                                        , std::pair< int, int >( 1, BN2 - 1 )
+                                        ) )
+    , Ca( "Ca", CN0, CN1, CN2 )
+    , Cb( Kokkos::Experimental::subview( Ca
+                                        , std::pair< int, int >( 1, CN0 - 1 )
+                                        , std::pair< int, int >( 1, CN1 - 1 )
+                                        , std::pair< int, int >( 1, CN2 - 1 )
+                                        , 1
+                                        , 2
+                                        ) )
+    , Da( "Da", DN0, DN1, DN2 )
+    , Db( Kokkos::Experimental::subview( Da
+                                        , 1
+                                        , std::pair< int, int >( 1, DN1 - 1 )
+                                        , std::pair< int, int >( 1, DN2 - 1 )
+                                        , std::pair< int, int >( 1, DN3 - 1 )
+                                        , 2
+                                        ) )
+    {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int, long & error_count ) const
+  {
+    auto Ad = Kokkos::Experimental::subview< Kokkos::MemoryUnmanaged >( Aa, Kokkos::pair< int, int >( 1, AN - 1 ) );
+
+    for ( int i = 1; i < AN - 1; ++i ) if( & Aa[i] != & Ab[i - 1] ) ++error_count;
+    for ( int i = 1; i < AN - 1; ++i ) if( & Aa[i] != & Ac[i - 1] ) ++error_count;
+    for ( int i = 1; i < AN - 1; ++i ) if( & Aa[i] != & Ad[i - 1] ) ++error_count;
+
+    for ( int i2 = 1; i2 < BN2 - 1; ++i2 )
+    for ( int i1 = 1; i1 < BN1 - 1; ++i1 )
+    for ( int i0 = 1; i0 < BN0 - 1; ++i0 )
+    {
+      if ( & Ba( i0, i1, i2 ) != & Bb( i0 - 1, i1 - 1, i2 - 1 ) ) ++error_count;
+    }
+
+    for ( int i2 = 1; i2 < CN2 - 1; ++i2 )
+    for ( int i1 = 1; i1 < CN1 - 1; ++i1 )
+    for ( int i0 = 1; i0 < CN0 - 1; ++i0 )
+    {
+      if ( & Ca( i0, i1, i2, 1, 2 ) != & Cb( i0 - 1, i1 - 1, i2 - 1 ) ) ++error_count;
+    }
+
+    for ( int i2 = 1; i2 < DN3 - 1; ++i2 )
+    for ( int i1 = 1; i1 < DN2 - 1; ++i1 )
+    for ( int i0 = 1; i0 < DN1 - 1; ++i0 )
+    {
+      if ( & Da( 1, i0, i1, i2, 2 ) != & Db( i0 - 1, i1 - 1, i2 - 1 ) ) ++error_count;
+    }
+  }
+
+  void run()
+  {
+    typedef typename Space::execution_space ExecSpace;
+
+    TestViewMappingSubview< ExecSpace > self;
+
+    ASSERT_EQ( Aa.dimension_0(), AN );
+    ASSERT_EQ( Ab.dimension_0(), AN - 2 );
+    ASSERT_EQ( Ac.dimension_0(), AN - 2 );
+    ASSERT_EQ( Ba.dimension_0(), BN0 );
+    ASSERT_EQ( Ba.dimension_1(), BN1 );
+    ASSERT_EQ( Ba.dimension_2(), BN2 );
+    ASSERT_EQ( Bb.dimension_0(), BN0 - 2 );
+    ASSERT_EQ( Bb.dimension_1(), BN1 - 2 );
+    ASSERT_EQ( Bb.dimension_2(), BN2 - 2 );
+
+    ASSERT_EQ( Ca.dimension_0(), CN0 );
+    ASSERT_EQ( Ca.dimension_1(), CN1 );
+    ASSERT_EQ( Ca.dimension_2(), CN2 );
+    ASSERT_EQ( Ca.dimension_3(), 13 ); 
+    ASSERT_EQ( Ca.dimension_4(), 14 );
+    ASSERT_EQ( Cb.dimension_0(), CN0 - 2 );
+    ASSERT_EQ( Cb.dimension_1(), CN1 - 2 );
+    ASSERT_EQ( Cb.dimension_2(), CN2 - 2 );
+
+    ASSERT_EQ( Da.dimension_0(), DN0 );
+    ASSERT_EQ( Da.dimension_1(), DN1 );
+    ASSERT_EQ( Da.dimension_2(), DN2 );
+    ASSERT_EQ( Da.dimension_3(), DN3 );
+    ASSERT_EQ( Da.dimension_4(), DN4 );
+
+    ASSERT_EQ( Db.dimension_0(), DN1 - 2 );
+    ASSERT_EQ( Db.dimension_1(), DN2 - 2 );
+    ASSERT_EQ( Db.dimension_2(), DN3 - 2 );
+
+    ASSERT_EQ( Da.stride_1(), Db.stride_0() );
+    ASSERT_EQ( Da.stride_2(), Db.stride_1() );
+    ASSERT_EQ( Da.stride_3(), Db.stride_2() );
+
+    long error_count = -1;
+    Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, 1 ), *this, error_count );
+    ASSERT_EQ( error_count, 0 );
+  }
+};
+
+TEST_F( TEST_CATEGORY , view_mapping_subview )
+{
+  TestViewMappingSubview< TEST_EXECSPACE > f;
+  f.run();
+}
+
+}
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestViewOfClass.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestViewOfClass.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestViewOfClass.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestViewOfClass.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -118,4 +118,9 @@
   ASSERT_EQ( 0, host_tracking( 0 ) );
 }
 
+TEST_F( TEST_CATEGORY, view_nested_view )
+{
+  view_nested_view< TEST_EXECSPACE >();
+}
+
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/TestViewSubview.hpp lammps-20Jun17/lib/kokkos/core/unit_test/TestViewSubview.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/TestViewSubview.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/TestViewSubview.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -40,7 +40,8 @@
 // ************************************************************************
 //@HEADER
 */
-
+#ifndef TESTVIEWSUBVIEW_HPP_
+#define TESTVIEWSUBVIEW_HPP_
 #include <gtest/gtest.h>
 
 #include <Kokkos_Core.hpp>
@@ -122,6 +123,7 @@
 
   fill_2D< mv_type, Space > f1( X, ONE );
   Kokkos::parallel_for( X.dimension_0(), f1 );
+  Kokkos::fence();
   Kokkos::deep_copy( X_h, X );
   for ( size_type j = 0; j < numCols; ++j ) {
     for ( size_type i = 0; i < numRows; ++i ) {
@@ -131,6 +133,7 @@
 
   fill_2D< mv_type, Space > f2( X, 0.0 );
   Kokkos::parallel_for( X.dimension_0(), f2 );
+  Kokkos::fence();
   Kokkos::deep_copy( X_h, X );
   for ( size_type j = 0; j < numCols; ++j ) {
     for ( size_type i = 0; i < numRows; ++i ) {
@@ -140,6 +143,7 @@
 
   fill_2D< mv_type, Space > f3( X, TWO );
   Kokkos::parallel_for( X.dimension_0(), f3 );
+  Kokkos::fence();
   Kokkos::deep_copy( X_h, X );
   for ( size_type j = 0; j < numCols; ++j ) {
     for ( size_type i = 0; i < numRows; ++i ) {
@@ -152,6 +156,7 @@
 
     fill_1D< decltype( X_j ), Space > f4( X_j, ZERO );
     Kokkos::parallel_for( X_j.dimension_0(), f4 );
+    Kokkos::fence();
     Kokkos::deep_copy( X_h, X );
     for ( size_type i = 0; i < numRows; ++i ) {
       ASSERT_TRUE( X_h( i, j ) == ZERO );
@@ -161,6 +166,7 @@
       auto X_jj = Kokkos::subview ( X, Kokkos::ALL, jj );
       fill_1D< decltype( X_jj ), Space > f5( X_jj, ONE );
       Kokkos::parallel_for( X_jj.dimension_0(), f5 );
+      Kokkos::fence();
       Kokkos::deep_copy( X_h, X );
       for ( size_type i = 0; i < numRows; ++i ) {
         ASSERT_TRUE( X_h( i, jj ) == ONE );
@@ -1289,3 +1295,4 @@
 }
 
 } // namespace TestViewSubview
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/UnitTestMainInit.cpp lammps-20Jun17/lib/kokkos/core/unit_test/UnitTestMainInit.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/UnitTestMainInit.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/UnitTestMainInit.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <gtest/gtest.h>
+#include <Kokkos_Core.hpp>
+
+int main( int argc, char *argv[] ) {
+  Kokkos::initialize(argc,argv);
+  ::testing::InitGoogleTest( &argc, argv );
+
+  int result =  RUN_ALL_TESTS();
+  Kokkos::finalize();
+  return result;
+}
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda.hpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda.hpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,103 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_TEST_CUDA_HPP
-#define KOKKOS_TEST_CUDA_HPP
-
-#include <gtest/gtest.h>
-
-#include <Kokkos_Macros.hpp>
-#include <Kokkos_Core.hpp>
-
-#include <TestTile.hpp>
-#include <TestSharedAlloc.hpp>
-#include <TestViewMapping.hpp>
-#include <TestViewAPI.hpp>
-#include <TestViewOfClass.hpp>
-#include <TestViewSubview.hpp>
-#include <TestViewSpaceAssign.hpp>
-#include <TestAtomic.hpp>
-#include <TestAtomicOperations.hpp>
-#include <TestAtomicViews.hpp>
-#include <TestRange.hpp>
-#include <TestTeam.hpp>
-#include <TestReduce.hpp>
-#include <TestScan.hpp>
-#include <TestAggregate.hpp>
-#include <TestCompilerMacros.hpp>
-#include <TestTaskScheduler.hpp>
-#include <TestMemoryPool.hpp>
-#include <TestCXX11.hpp>
-#include <TestCXX11Deduction.hpp>
-#include <TestTeamVector.hpp>
-#include <TestTemplateMetaFunctions.hpp>
-#include <TestPolicyConstruction.hpp>
-#include <TestMDRange.hpp>
-
-namespace Test {
-
-// For some reason I can only have the definition of SetUp and TearDown in one cpp file ...
-class cuda : public ::testing::Test {
-protected:
-  static void SetUpTestCase();
-  static void TearDownTestCase();
-};
-
-#ifdef TEST_CUDA_INSTANTIATE_SETUP_TEARDOWN
-void cuda::SetUpTestCase()
-{
-  Kokkos::print_configuration( std::cout );
-  Kokkos::HostSpace::execution_space::initialize();
-  Kokkos::Cuda::initialize( Kokkos::Cuda::SelectDevice( 0 ) );
-}
-
-void cuda::TearDownTestCase()
-{
-  Kokkos::Cuda::finalize();
-  Kokkos::HostSpace::execution_space::finalize();
-}
-#endif
-
-} // namespace Test
-
-#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_Category.hpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_Category.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_Category.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_Category.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class cuda_hostpinned : public ::testing::Test {
+protected:
+  static void SetUpTestCase() {
+  }
+
+  static void TearDownTestCase() {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY cuda_hostpinned
+#define TEST_EXECSPACE Kokkos::CudaHostPinnedSpace
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_SharedAlloc.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_SharedAlloc.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_SharedAlloc.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_SharedAlloc.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaHostPinned_Category.hpp>
+#include <TestSharedAlloc.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+  test_shared_alloc< TEST_EXECSPACE, Kokkos::DefaultHostExecutionSpace >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewAPI.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewAPI.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewAPI.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewAPI.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaHostPinned_Category.hpp>
+#include <TestViewAPI.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_a.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_a.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaHostPinned_Category.hpp>
+#include <TestViewMapping_a.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_b.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_b.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaHostPinned_Category.hpp>
+#include <TestViewMapping_b.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_subview.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_subview.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_subview.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_subview.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaHostPinned_Category.hpp>
+#include <TestViewMapping_subview.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_Category.hpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_Category.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_Category.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_Category.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class cuda_uvm : public ::testing::Test {
+protected:
+  static void SetUpTestCase() {
+  }
+
+  static void TearDownTestCase() {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY cuda_uvm
+#define TEST_EXECSPACE Kokkos::CudaUVMSpace
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_SharedAlloc.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_SharedAlloc.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_SharedAlloc.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_SharedAlloc.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestSharedAlloc.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+  test_shared_alloc< TEST_EXECSPACE, Kokkos::DefaultHostExecutionSpace >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewAPI.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewAPI.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewAPI.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewAPI.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewAPI.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_a.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_a.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewMapping_a.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_b.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_b.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewMapping_b.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_subview.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_subview.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_subview.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_subview.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewMapping_subview.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicOperations.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicOperations.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicOperations.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicOperations.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestAtomicOperations.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicViews.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicViews.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicViews.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicViews.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestAtomicViews.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Atomics.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Atomics.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Atomics.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Atomics.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,163 +41,6 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCuda_Category.hpp>
+#include <TestAtomic.hpp>
 
-namespace Test {
-
-TEST_F( cuda, atomics )
-{
-  const int loop_count = 1e3;
-
-  ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Cuda >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Cuda >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Cuda >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Cuda >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Cuda >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Cuda >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Cuda >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Cuda >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Cuda >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Cuda >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Cuda >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Cuda >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Cuda >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Cuda >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Cuda >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Cuda >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Cuda >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Cuda >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Cuda >( 100, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Cuda >( 100, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Cuda >( 100, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Cuda >( 100, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Cuda >( 100, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Cuda >( 100, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Cuda >( 100, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Cuda >( 100, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Cuda >( 100, 3 ) ) );
-}
-
-TEST_F( cuda, atomic_operations )
-{
-  const int start = 1; // Avoid zero for division.
-  const int end = 11;
-
-  for ( int i = start; i < end; ++i )
-  {
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Cuda >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Cuda >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Cuda >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Cuda >( start, end - i, 4 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Cuda >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Cuda >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Cuda >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Cuda >( start, end - i, 4 ) ) );
-  }
-}
-
-TEST_F( cuda, atomic_views_integral )
-{
-  const long length = 1000000;
-
-  {
-    // Integral Types.
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 8 ) ) );
-  }
-}
-
-TEST_F( cuda, atomic_views_nonintegral )
-{
-  const long length = 1000000;
-
-  {
-    // Non-Integral Types.
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Cuda >( length, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Cuda >( length, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Cuda >( length, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Cuda >( length, 4 ) ) );
-  }
-}
-
-TEST_F( cuda, atomic_view_api )
-{
-  TestAtomicViews::TestAtomicViewAPI< int, Kokkos::Cuda >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Category.hpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Category.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Category.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Category.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class cuda : public ::testing::Test {
+protected:
+  static void SetUpTestCase() {
+  }
+
+  static void TearDownTestCase() {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY cuda
+#define TEST_EXECSPACE Kokkos::Cuda
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Complex.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Complex.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Complex.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Complex.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestComplex.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Init.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Init.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Init.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Init.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,50 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestInit.hpp>
+#include<TestCompilerMacros.hpp>
+#include<TestPolicyConstruction.hpp>
+
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_MDRange.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_MDRange.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_MDRange.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_MDRange.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestMDRange.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,3 +1,4 @@
+
 /*
 //@HEADER
 // ************************************************************************
@@ -41,154 +42,9 @@
 //@HEADER
 */
 
-#define TEST_CUDA_INSTANTIATE_SETUP_TEARDOWN
-
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
-
-TEST_F( cuda, init )
-{
-  ;
-}
-
-TEST_F( cuda , mdrange_for ) {
-  TestMDRange_2D< Kokkos::Cuda >::test_for2( 100, 100 );
-  TestMDRange_3D< Kokkos::Cuda >::test_for3( 100, 100, 100 );
-  TestMDRange_4D< Kokkos::Cuda >::test_for4( 100, 10, 100, 10 );
-  TestMDRange_5D< Kokkos::Cuda >::test_for5( 100, 10, 10, 10, 5 );
-  TestMDRange_6D< Kokkos::Cuda >::test_for6( 100, 10, 5, 2, 10, 5 );
-}
-
-TEST_F( cuda, policy_construction )
-{
-  TestRangePolicyConstruction< Kokkos::Cuda >();
-  TestTeamPolicyConstruction< Kokkos::Cuda >();
-}
-
-TEST_F( cuda, range_tag )
-{
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_scan( 0 );
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 0 );
-
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_scan( 2 );
-
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 3 );
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 3 );
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 3 );
-
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_scan( 1000 );
-
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1001 );
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1001 );
-  TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 1001 );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( cuda, compiler_macros )
-{
-  ASSERT_TRUE( ( TestCompilerMacros::Test< Kokkos::Cuda >() ) );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( cuda, memory_pool )
-{
-  bool val = TestMemoryPool::test_mempool< Kokkos::Cuda >( 128, 128000000 );
-  ASSERT_TRUE( val );
-
-  TestMemoryPool::test_mempool2< Kokkos::Cuda >( 64, 4, 1000000, 2000000 );
-
-  TestMemoryPool::test_memory_exhaustion< Kokkos::Cuda >();
-}
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_TASKDAG )
-
-TEST_F( cuda, task_fib )
-{
-  for ( int i = 0; i < 25; ++i ) {
-    TestTaskScheduler::TestFib< Kokkos::Cuda >::run( i, ( i + 1 ) * ( i + 1 ) * 10000 );
-  }
-}
-
-TEST_F( cuda, task_depend )
-{
-  for ( int i = 0; i < 25; ++i ) {
-    TestTaskScheduler::TestTaskDependence< Kokkos::Cuda >::run( i );
-  }
-}
-
-TEST_F( cuda, task_team )
-{
-  TestTaskScheduler::TestTaskTeam< Kokkos::Cuda >::run( 1000 );
-  //TestTaskScheduler::TestTaskTeamValue< Kokkos::Cuda >::run( 1000 ); // Put back after testing.
-}
-
-#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA )
-TEST_F( cuda, cxx11 )
-{
-  if ( std::is_same< Kokkos::DefaultExecutionSpace, Kokkos::Cuda >::value ) {
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Cuda >( 1 ) ) );
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Cuda >( 2 ) ) );
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Cuda >( 3 ) ) );
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Cuda >( 4 ) ) );
-  }
-}
-#endif
-
-TEST_F( cuda, tile_layout )
-{
-  TestTile::test< Kokkos::Cuda, 1, 1 >( 1, 1 );
-  TestTile::test< Kokkos::Cuda, 1, 1 >( 2, 3 );
-  TestTile::test< Kokkos::Cuda, 1, 1 >( 9, 10 );
-
-  TestTile::test< Kokkos::Cuda, 2, 2 >( 1, 1 );
-  TestTile::test< Kokkos::Cuda, 2, 2 >( 2, 3 );
-  TestTile::test< Kokkos::Cuda, 2, 2 >( 4, 4 );
-  TestTile::test< Kokkos::Cuda, 2, 2 >( 9, 9 );
-
-  TestTile::test< Kokkos::Cuda, 2, 4 >( 9, 9 );
-  TestTile::test< Kokkos::Cuda, 4, 2 >( 9, 9 );
-
-  TestTile::test< Kokkos::Cuda, 4, 4 >( 1, 1 );
-  TestTile::test< Kokkos::Cuda, 4, 4 >( 4, 4 );
-  TestTile::test< Kokkos::Cuda, 4, 4 >( 9, 9 );
-  TestTile::test< Kokkos::Cuda, 4, 4 >( 9, 11 );
-
-  TestTile::test< Kokkos::Cuda, 8, 8 >( 1, 1 );
-  TestTile::test< Kokkos::Cuda, 8, 8 >( 4, 4 );
-  TestTile::test< Kokkos::Cuda, 8, 8 >( 9, 9 );
-  TestTile::test< Kokkos::Cuda, 8, 8 >( 9, 11 );
-}
-
-#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-#if defined( KOKKOS_COMPILER_CLANG )
-TEST_F( cuda, dispatch )
-{
-  const int repeat = 100;
-  for ( int i = 0; i < repeat; ++i ) {
-    for ( int j = 0; j < repeat; ++j ) {
-      Kokkos::parallel_for( Kokkos::RangePolicy< Kokkos::Cuda >( 0, j )
-                          , KOKKOS_LAMBDA( int ) {} );
-    }
-  }
-}
-#endif
-#endif
-
-} // namespace Test
+#include<cuda/TestCuda_Category.hpp>
+#include<TestTemplateMetaFunctions.hpp>
+#include<TestAggregate.hpp>
+#include<TestMemoryPool.hpp>
+#include<TestCXX11.hpp>
+#include<TestTile.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_RangePolicy.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_RangePolicy.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_RangePolicy.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_RangePolicy.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestRange.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,48 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestFunctorAnalysis.hpp>
+#include <TestReduce.hpp>
+#include <TestCXX11Deduction.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions_a.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions_a.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,56 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
-
-TEST_F( cuda, reducers )
-{
-  TestReducers< int, Kokkos::Cuda >::execute_integer();
-  TestReducers< size_t, Kokkos::Cuda >::execute_integer();
-  TestReducers< double, Kokkos::Cuda >::execute_float();
-  TestReducers< Kokkos::complex<double>, Kokkos::Cuda >::execute_basic();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions_b.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions_b.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,138 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
-
-TEST_F( cuda, long_reduce )
-{
-  TestReduce< long, Kokkos::Cuda >( 0 );
-  TestReduce< long, Kokkos::Cuda >( 1000000 );
-}
-
-TEST_F( cuda, double_reduce )
-{
-  TestReduce< double, Kokkos::Cuda >( 0 );
-  TestReduce< double, Kokkos::Cuda >( 1000000 );
-}
-
-TEST_F( cuda, long_reduce_dynamic )
-{
-  TestReduceDynamic< long, Kokkos::Cuda >( 0 );
-  TestReduceDynamic< long, Kokkos::Cuda >( 1000000 );
-}
-
-TEST_F( cuda, double_reduce_dynamic )
-{
-  TestReduceDynamic< double, Kokkos::Cuda >( 0 );
-  TestReduceDynamic< double, Kokkos::Cuda >( 1000000 );
-}
-
-TEST_F( cuda, long_reduce_dynamic_view )
-{
-  TestReduceDynamicView< long, Kokkos::Cuda >( 0 );
-  TestReduceDynamicView< long, Kokkos::Cuda >( 1000000 );
-}
-
-TEST_F( cuda, scan )
-{
-  TestScan< Kokkos::Cuda >::test_range( 1, 1000 );
-  TestScan< Kokkos::Cuda >( 0 );
-  TestScan< Kokkos::Cuda >( 100000 );
-  TestScan< Kokkos::Cuda >( 10000000 );
-  Kokkos::Cuda::fence();
-}
-
-#if 0
-TEST_F( cuda, scan_small )
-{
-  typedef TestScan< Kokkos::Cuda, Kokkos::Impl::CudaExecUseScanSmall > TestScanFunctor;
-
-  for ( int i = 0; i < 1000; ++i ) {
-    TestScanFunctor( 10 );
-    TestScanFunctor( 10000 );
-  }
-  TestScanFunctor( 1000000 );
-  TestScanFunctor( 10000000 );
-
-  Kokkos::Cuda::fence();
-}
-#endif
-
-TEST_F( cuda, team_scan )
-{
-  TestScanTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 0 );
-  TestScanTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
-  TestScanTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 10 );
-  TestScanTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
-  TestScanTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 10000 );
-  TestScanTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
-}
-
-TEST_F( cuda, team_long_reduce )
-{
-  TestReduceTeam< long, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 0 );
-  TestReduceTeam< long, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
-  TestReduceTeam< long, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 3 );
-  TestReduceTeam< long, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
-  TestReduceTeam< long, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 100000 );
-  TestReduceTeam< long, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( cuda, team_double_reduce )
-{
-  TestReduceTeam< double, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 0 );
-  TestReduceTeam< double, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
-  TestReduceTeam< double, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 3 );
-  TestReduceTeam< double, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
-  TestReduceTeam< double, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 100000 );
-  TestReduceTeam< double, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( cuda, reduction_deduction )
-{
-  TestCXX11::test_reduction_deduction< Kokkos::Cuda >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Scan.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Scan.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Scan.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Scan.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestScan.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SharedAlloc.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SharedAlloc.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SharedAlloc.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SharedAlloc.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestSharedAlloc.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+  test_shared_alloc< Kokkos::CudaSpace, Kokkos::DefaultHostExecutionSpace >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,7 +41,8 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <Kokkos_Core.hpp>
+#include <cuda/TestCuda_Category.hpp>
 
 namespace Test {
 
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_a.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_a.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,63 +41,64 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( cuda, view_subview_auto_1d_left )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_left )
 {
-  TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, Kokkos::Cuda >();
+  TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, TEST_EXECSPACE >();
 }
 
-TEST_F( cuda, view_subview_auto_1d_right )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_right )
 {
-  TestViewSubview::test_auto_1d< Kokkos::LayoutRight, Kokkos::Cuda >();
+  TestViewSubview::test_auto_1d< Kokkos::LayoutRight, TEST_EXECSPACE >();
 }
 
-TEST_F( cuda, view_subview_auto_1d_stride )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_stride )
 {
-  TestViewSubview::test_auto_1d< Kokkos::LayoutStride, Kokkos::Cuda >();
+  TestViewSubview::test_auto_1d< Kokkos::LayoutStride, TEST_EXECSPACE >();
 }
 
-TEST_F( cuda, view_subview_assign_strided )
+TEST_F( TEST_CATEGORY, view_subview_assign_strided )
 {
-  TestViewSubview::test_1d_strided_assignment< Kokkos::Cuda >();
+  TestViewSubview::test_1d_strided_assignment< TEST_EXECSPACE >();
 }
 
-TEST_F( cuda, view_subview_left_0 )
+TEST_F( TEST_CATEGORY, view_subview_left_0 )
 {
-  TestViewSubview::test_left_0< Kokkos::CudaUVMSpace >();
+  TestViewSubview::test_left_0< TEST_EXECSPACE >();
 }
 
-TEST_F( cuda, view_subview_left_1 )
+TEST_F( TEST_CATEGORY, view_subview_left_1 )
 {
-  TestViewSubview::test_left_1< Kokkos::CudaUVMSpace >();
+  TestViewSubview::test_left_1< TEST_EXECSPACE >();
 }
 
-TEST_F( cuda, view_subview_left_2 )
+TEST_F( TEST_CATEGORY, view_subview_left_2 )
 {
-  TestViewSubview::test_left_2< Kokkos::CudaUVMSpace >();
+  TestViewSubview::test_left_2< TEST_EXECSPACE >();
 }
 
-TEST_F( cuda, view_subview_left_3 )
+TEST_F( TEST_CATEGORY, view_subview_left_3 )
 {
-  TestViewSubview::test_left_3< Kokkos::CudaUVMSpace >();
+  TestViewSubview::test_left_3< TEST_EXECSPACE >();
 }
 
-TEST_F( cuda, view_subview_right_0 )
+TEST_F( TEST_CATEGORY, view_subview_right_0 )
 {
-  TestViewSubview::test_right_0< Kokkos::CudaUVMSpace >();
+  TestViewSubview::test_right_0< TEST_EXECSPACE >();
 }
 
-TEST_F( cuda, view_subview_right_1 )
+TEST_F( TEST_CATEGORY, view_subview_right_1 )
 {
-  TestViewSubview::test_right_1< Kokkos::CudaUVMSpace >();
+  TestViewSubview::test_right_1< TEST_EXECSPACE >();
 }
 
-TEST_F( cuda, view_subview_right_3 )
+TEST_F( TEST_CATEGORY, view_subview_right_3 )
 {
-  TestViewSubview::test_right_3< Kokkos::CudaUVMSpace >();
+  TestViewSubview::test_right_3< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_b.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_b.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,22 +41,23 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( cuda, view_subview_layoutleft_to_layoutleft )
+TEST_F( TEST_CATEGORY, view_subview_layoutleft_to_layoutleft )
 {
-  TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Cuda >();
-  TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Cuda, Kokkos::MemoryTraits<Kokkos::Atomic> >();
-  TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Cuda, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
-TEST_F( cuda, view_subview_layoutright_to_layoutright )
+TEST_F( TEST_CATEGORY, view_subview_layoutright_to_layoutright )
 {
-  TestViewSubview::test_layoutright_to_layoutright< Kokkos::Cuda >();
-  TestViewSubview::test_layoutright_to_layoutright< Kokkos::Cuda, Kokkos::MemoryTraits<Kokkos::Atomic> >();
-  TestViewSubview::test_layoutright_to_layoutright< Kokkos::Cuda, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c01.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c01.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c01.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c01.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( cuda, view_subview_1d_assign )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign )
 {
-  TestViewSubview::test_1d_assign< Kokkos::CudaUVMSpace >();
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c02.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c02.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c02.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c02.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( cuda, view_subview_1d_assign_atomic )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_atomic )
 {
-  TestViewSubview::test_1d_assign< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c03.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c03.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c03.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c03.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( cuda, view_subview_1d_assign_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_randomaccess )
 {
-  TestViewSubview::test_1d_assign< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c04.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c04.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c04.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c04.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( cuda, view_subview_2d_from_3d )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d )
 {
-  TestViewSubview::test_2d_subview_3d< Kokkos::CudaUVMSpace >();
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c05.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c05.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c05.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c05.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( cuda, view_subview_2d_from_3d_atomic )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_atomic )
 {
-  TestViewSubview::test_2d_subview_3d< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c06.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c06.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c06.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c06.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( cuda, view_subview_2d_from_3d_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_randomaccess )
 {
-  TestViewSubview::test_2d_subview_3d< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c07.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c07.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c07.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c07.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( cuda, view_subview_3d_from_5d_left )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left )
 {
-  TestViewSubview::test_3d_subview_5d_left< Kokkos::CudaUVMSpace >();
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c08.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c08.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c08.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c08.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( cuda, view_subview_3d_from_5d_left_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_atomic )
 {
-  TestViewSubview::test_3d_subview_5d_left< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c09.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c09.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c09.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c09.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( cuda, view_subview_3d_from_5d_left_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess )
 {
-  TestViewSubview::test_3d_subview_5d_left< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c10.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c10.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c10.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c10.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( cuda, view_subview_3d_from_5d_right )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right )
 {
-  TestViewSubview::test_3d_subview_5d_right< Kokkos::CudaUVMSpace >();
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c11.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c11.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c11.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c11.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( cuda, view_subview_3d_from_5d_right_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_atomic )
 {
-  TestViewSubview::test_3d_subview_5d_right< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c12.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c12.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c12.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c12.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( cuda, view_subview_3d_from_5d_right_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess )
 {
-  TestViewSubview::test_3d_subview_5d_right< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Task.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Task.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Task.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Task.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestTaskScheduler.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Team.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Team.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_Team.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_Team.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,86 +41,35 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCuda_Category.hpp>
+#include <TestTeam.hpp>
 
 namespace Test {
 
-TEST_F( cuda, team_tag )
+TEST_F( TEST_CATEGORY, team_for )
 {
-  TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
-  TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
-  TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
-  TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
-
-  TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
-  TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
-  TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
-  TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
-
-  TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
-  TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
-  TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
-  TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
-}
-
-TEST_F( cuda, team_shared_request )
-{
-  TestSharedTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >();
-  TestSharedTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
 
-// This tests request to much L0 scratch.
-//TEST_F( cuda, team_scratch_request )
-//{
-//  TestScratchTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >();
-//  TestScratchTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >();
-//}
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
 
-#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-TEST_F( cuda, team_lambda_shared_request )
-{
-  TestLambdaSharedTeam< Kokkos::CudaSpace, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >();
-  TestLambdaSharedTeam< Kokkos::CudaUVMSpace, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >();
-  TestLambdaSharedTeam< Kokkos::CudaHostPinnedSpace, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >();
-  TestLambdaSharedTeam< Kokkos::CudaSpace, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >();
-  TestLambdaSharedTeam< Kokkos::CudaUVMSpace, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >();
-  TestLambdaSharedTeam< Kokkos::CudaHostPinnedSpace, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >();
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
 }
-#endif
 
-TEST_F( cuda, shmem_size )
-{
-  TestShmemSize< Kokkos::Cuda >();
-}
 
-TEST_F( cuda, multi_level_scratch )
+TEST_F( TEST_CATEGORY, team_reduce )
 {
-  TestMultiLevelScratchTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >();
-  TestMultiLevelScratchTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >();
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
 }
-
-#if !defined(KOKKOS_CUDA_CLANG_WORKAROUND) && !defined(KOKKOS_ARCH_PASCAL)
-TEST_F( cuda, team_vector )
-{
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 0 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 1 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 2 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 3 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 4 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 5 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 6 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 7 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 8 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 9 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 10 ) ) );
 }
-#endif
 
-TEST_F( cuda, triple_nested_parallelism )
-{
-  TestTripleNestedReduce< double, Kokkos::Cuda >( 8192, 2048, 32, 32 );
-  TestTripleNestedReduce< double, Kokkos::Cuda >( 8192, 2048, 32, 16 );
-  TestTripleNestedReduce< double, Kokkos::Cuda >( 8192, 2048, 16, 16 );
-}
+#include <TestTeamVector.hpp>
+
 
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_TeamReductionScan.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_TeamReductionScan.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_TeamReductionScan.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_TeamReductionScan.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,82 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+#if !defined(KOKKOS_CUDA_CLANG_WORKAROUND)
+TEST_F( TEST_CATEGORY, team_scan )
+{
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10000 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
+}
+#endif
+
+TEST_F( TEST_CATEGORY, team_long_reduce )
+{
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+TEST_F( TEST_CATEGORY, team_double_reduce )
+{
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+} // namespace Test
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_TeamScratch.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_TeamScratch.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_TeamScratch.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_TeamScratch.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,83 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_shared_request )
+{
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+TEST_F( TEST_CATEGORY, team_scratch_request )
+{
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
+TEST_F( TEST_CATEGORY, team_lambda_shared_request )
+{
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+#endif
+#endif
+
+TEST_F( TEST_CATEGORY, shmem_size )
+{
+  TestShmemSize< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, multi_level_scratch )
+{
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+} // namespace Test
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_a.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_a.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,60 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
-
-TEST_F( cuda, impl_view_mapping_a )
-{
-  test_view_mapping< Kokkos::CudaSpace >();
-  test_view_mapping_operator< Kokkos::CudaSpace >();
-}
-
-TEST_F( cuda, view_of_class )
-{
-  TestViewMappingClassValue< Kokkos::CudaSpace >::run();
-  TestViewMappingClassValue< Kokkos::CudaUVMSpace >::run();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_b.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_b.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,14 +41,5 @@
 //@HEADER
 */
 
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
-
-TEST_F( cuda, impl_view_mapping_d )
-{
-  test_view_mapping< Kokkos::CudaHostPinnedSpace >();
-  test_view_mapping_operator< Kokkos::CudaHostPinnedSpace >();
-}
-
-} // namespace Test
+#include <cuda/TestCuda_Category.hpp>
+#include <TestViewAPI.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_c.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_c.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_c.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_c.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,54 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
-
-TEST_F( cuda, impl_view_mapping_c )
-{
-  test_view_mapping< Kokkos::CudaUVMSpace >();
-  test_view_mapping_operator< Kokkos::CudaUVMSpace >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_d.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_d.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_d.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_d.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,116 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
-
-TEST_F( cuda, view_nested_view )
-{
-  ::Test::view_nested_view< Kokkos::Cuda >();
-}
-
-TEST_F( cuda, view_remap )
-{
-  enum { N0 = 3, N1 = 2, N2 = 8, N3 = 9 };
-
-  typedef Kokkos::View< double*[N1][N2][N3],
-                        Kokkos::LayoutRight,
-                        Kokkos::CudaUVMSpace > output_type;
-
-  typedef Kokkos::View< int**[N2][N3],
-                        Kokkos::LayoutLeft,
-                        Kokkos::CudaUVMSpace > input_type;
-
-  typedef Kokkos::View< int*[N0][N2][N3],
-                        Kokkos::LayoutLeft,
-                        Kokkos::CudaUVMSpace > diff_type;
-
-  output_type output( "output", N0 );
-  input_type  input ( "input", N0, N1 );
-  diff_type   diff  ( "diff", N0 );
-
-  Kokkos::fence();
-
-  int value = 0;
-
-  for ( size_t i3 = 0; i3 < N3; ++i3 )
-  for ( size_t i2 = 0; i2 < N2; ++i2 )
-  for ( size_t i1 = 0; i1 < N1; ++i1 )
-  for ( size_t i0 = 0; i0 < N0; ++i0 )
-  {
-    input( i0, i1, i2, i3 ) = ++value;
-  }
-
-  Kokkos::fence();
-
-  // Kokkos::deep_copy( diff, input ); // Throw with incompatible shape.
-  Kokkos::deep_copy( output, input );
-
-  Kokkos::fence();
-
-  value = 0;
-
-  for ( size_t i3 = 0; i3 < N3; ++i3 )
-  for ( size_t i2 = 0; i2 < N2; ++i2 )
-  for ( size_t i1 = 0; i1 < N1; ++i1 )
-  for ( size_t i0 = 0; i0 < N0; ++i0 )
-  {
-    ++value;
-    ASSERT_EQ( value, ( (int) output( i0, i1, i2, i3 ) ) );
-  }
-
-  Kokkos::fence();
-}
-
-TEST_F( cuda, view_aggregate )
-{
-  TestViewAggregate< Kokkos::Cuda >();
-}
-
-TEST_F( cuda, template_meta_functions )
-{
-  TestTemplateMetaFunctions< int, Kokkos::Cuda >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_e.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_e.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_e.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_e.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,65 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
-
-TEST_F( cuda, impl_shared_alloc )
-{
-  test_shared_alloc< Kokkos::CudaSpace, Kokkos::HostSpace::execution_space >();
-  test_shared_alloc< Kokkos::CudaUVMSpace, Kokkos::HostSpace::execution_space >();
-  test_shared_alloc< Kokkos::CudaHostPinnedSpace, Kokkos::HostSpace::execution_space >();
-}
-
-TEST_F( cuda, impl_view_mapping_b )
-{
-  test_view_mapping_subview< Kokkos::CudaSpace >();
-  test_view_mapping_subview< Kokkos::CudaUVMSpace >();
-  test_view_mapping_subview< Kokkos::CudaHostPinnedSpace >();
-  TestViewMappingAtomic< Kokkos::CudaSpace >::run();
-  TestViewMappingAtomic< Kokkos::CudaUVMSpace >::run();
-  TestViewMappingAtomic< Kokkos::CudaHostPinnedSpace >::run();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_f.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_f.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_f.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_f.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,56 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
-
-TEST_F( cuda, view_api_a )
-{
-  typedef Kokkos::View< const int *, Kokkos::Cuda, Kokkos::MemoryTraits<Kokkos::RandomAccess> > view_texture_managed;
-  typedef Kokkos::View< const int *, Kokkos::Cuda, Kokkos::MemoryTraits<Kokkos::RandomAccess | Kokkos::Unmanaged> > view_texture_unmanaged;
-
-  TestViewAPI< double, Kokkos::Cuda >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_g.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_g.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_g.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_g.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,53 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
-
-TEST_F( cuda, view_api_b )
-{
-  TestViewAPI< double, Kokkos::CudaUVMSpace >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_h.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_h.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_h.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_h.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,53 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
-
-TEST_F( cuda, view_api_c )
-{
-  TestViewAPI< double, Kokkos::CudaHostPinnedSpace >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_s.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_s.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_s.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_s.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,54 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
-
-TEST_F( cuda, view_space_assign )
-{
-  view_space_assign< Kokkos::HostSpace, Kokkos::CudaHostPinnedSpace >();
-  view_space_assign< Kokkos::CudaSpace, Kokkos::CudaUVMSpace >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_a.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_a.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestViewMapping_a.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_b.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_b.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestViewMapping_b.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_subview.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_subview.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_subview.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_subview.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestViewMapping_subview.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewOfClass.cpp lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewOfClass.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewOfClass.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/cuda/TestCuda_ViewOfClass.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestViewOfClass.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,72 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <gtest/gtest.h>
+
+#include <Kokkos_Core.hpp>
+#include <default/TestDefaultDeviceType_Category.hpp>
+
+#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, host_space_access )
+{
+  typedef Kokkos::HostSpace::execution_space host_exec_space;
+  typedef Kokkos::Device< host_exec_space, Kokkos::HostSpace > device_space;
+  typedef Kokkos::Impl::HostMirror< Kokkos::DefaultExecutionSpace >::Space mirror_space;
+
+  static_assert(
+    Kokkos::Impl::SpaceAccessibility< host_exec_space, Kokkos::HostSpace >::accessible, "" );
+
+  static_assert(
+    Kokkos::Impl::SpaceAccessibility< device_space, Kokkos::HostSpace >::accessible, "" );
+
+  static_assert(
+    Kokkos::Impl::SpaceAccessibility< mirror_space, Kokkos::HostSpace >::accessible, "" );
+}
+
+} // namespace Test
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_1.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_1.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_1.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_1.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_01
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_10.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_10.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_10.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_10.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_10
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_11.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_11.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_11.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_11.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_11
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_12.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_12.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_12.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_12.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_12
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_13.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_13.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_13.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_13.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_13
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_14.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_14.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_14.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_14.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_14
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_15.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_15.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_15.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_15.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_15
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_16.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_16.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_16.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_16.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_16
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_2.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_2.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_2.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_2.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_02
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_3.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_3.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_3.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_3.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_03
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_4.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_4.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_4.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_4.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_04
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_5.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_5.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_5.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_5.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_05
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_6.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_6.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_6.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_6.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_06
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_7.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_7.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_7.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_7.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_07
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_8.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_8.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_8.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_8.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_08
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_9.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_9.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_9.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_9.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,2 @@
+#define KOKKOS_DEFAULTDEVICETYPE_INIT_TEST_09
+#include<TestDefaultDeviceTypeInit.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_Category.hpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_Category.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_Category.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_Category.hpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,67 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class defaultdevicetype : public ::testing::Test {
+protected:
+  static void SetUpTestCase()
+  {
+  }
+
+  static void TearDownTestCase()
+  {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY defaultdevicetype
+#define TEST_EXECSPACE Kokkos::DefaultExecutionSpace
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_a.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_a.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,63 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <gtest/gtest.h>
+
+#include <Kokkos_Core.hpp>
+
+#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
+
+#include <default/TestDefaultDeviceType_Category.hpp>
+#include <TestReduceCombinatorical.hpp>
+
+namespace Test {
+
+
+TEST_F( defaultdevicetype, reduce_instantiation_a )
+{
+  TestReduceCombinatoricalInstantiation<>::execute_a();
+}
+
+} // namespace Test
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_b.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_b.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,62 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <gtest/gtest.h>
+
+#include <Kokkos_Core.hpp>
+
+#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
+
+#include <default/TestDefaultDeviceType_Category.hpp>
+#include <TestReduceCombinatorical.hpp>
+
+namespace Test {
+
+TEST_F( defaultdevicetype, reduce_instantiation_b )
+{
+  TestReduceCombinatoricalInstantiation<>::execute_b();
+}
+
+} // namespace Test
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,62 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <gtest/gtest.h>
+
+#include <Kokkos_Core.hpp>
+
+#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
+
+#include <default/TestDefaultDeviceType_Category.hpp>
+#include <TestReduceCombinatorical.hpp>
+
+namespace Test {
+
+TEST_F( defaultdevicetype, reduce_instantiation_c )
+{
+  TestReduceCombinatoricalInstantiation<>::execute_c();
+}
+
+} // namespace Test
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_d.cpp lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_d.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_d.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_d.cpp	2017-06-15 09:51:39.377744000 -0600
@@ -0,0 +1,73 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <gtest/gtest.h>
+
+#include <Kokkos_Core.hpp>
+
+#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
+
+#include <default/TestDefaultDeviceType_Category.hpp>
+#include <TestUtilities.hpp>
+
+namespace Test {
+
+TEST_F( defaultdevicetype, test_utilities )
+{
+  test_utilities();
+}
+
+TEST_F( defaultdevicetype, malloc )
+{
+  int* data = (int*) Kokkos::kokkos_malloc( 100 * sizeof( int ) );
+  ASSERT_NO_THROW( data = (int*) Kokkos::kokkos_realloc( data, 120 * sizeof( int ) ) );
+  Kokkos::kokkos_free( data );
+
+  int* data2 = (int*) Kokkos::kokkos_malloc( 0 );
+  ASSERT_TRUE( data2 == NULL );
+  Kokkos::kokkos_free( data2 );
+}
+
+} // namespace Test
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -78,6 +78,7 @@
 #include <TestTemplateMetaFunctions.hpp>
 #include <TestPolicyConstruction.hpp>
 #include <TestMDRange.hpp>
+#include <TestConcurrentBitset.hpp>
 
 namespace Test {
 
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicOperations.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicOperations.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicOperations.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicOperations.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestAtomicOperations.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicViews.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicViews.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicViews.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicViews.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestAtomicViews.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Atomics.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Atomics.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Atomics.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Atomics.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,161 +41,6 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestAtomic.hpp>
 
-namespace Test {
-
-TEST_F( openmp, atomics )
-{
-  const int loop_count = 1e4;
-
-  ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::OpenMP >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::OpenMP >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::OpenMP >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::OpenMP >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::OpenMP >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::OpenMP >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::OpenMP >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::OpenMP >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::OpenMP >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::OpenMP >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::OpenMP >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::OpenMP >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::OpenMP >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::OpenMP >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::OpenMP >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::OpenMP >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::OpenMP >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::OpenMP >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::OpenMP >( 100, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::OpenMP >( 100, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::OpenMP >( 100, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::OpenMP >( 100, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::OpenMP >( 100, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::OpenMP >( 100, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::OpenMP >( 100, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::OpenMP >( 100, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::OpenMP >( 100, 3 ) ) );
-}
-
-TEST_F( openmp, atomic_operations )
-{
-  const int start = 1; // Avoid zero for division.
-  const int end = 11;
-
-  for ( int i = start; i < end; ++i )
-  {
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::OpenMP >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::OpenMP >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::OpenMP >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::OpenMP >( start, end - i, 4 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::OpenMP >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::OpenMP >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::OpenMP >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::OpenMP >( start, end - i, 4 ) ) );
-  }
-}
-
-TEST_F( openmp, atomic_views_integral )
-{
-  const long length = 1000000;
-  {
-    // Integral Types.
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 8 ) ) );
-  }
-}
-
-TEST_F( openmp, atomic_views_nonintegral )
-{
-  const long length = 1000000;
-  {
-    // Non-Integral Types.
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType<  double, Kokkos::OpenMP >( length, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType<  double, Kokkos::OpenMP >( length, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType<  double, Kokkos::OpenMP >( length, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType<  double, Kokkos::OpenMP >( length, 4 ) ) );
-  }
-}
-
-TEST_F( openmp, atomic_view_api )
-{
-  TestAtomicViews::TestAtomicViewAPI<int, Kokkos::OpenMP >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Category.hpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Category.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Category.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Category.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class openmp : public ::testing::Test {
+protected:
+  static void SetUpTestCase() {
+  }
+
+  static void TearDownTestCase() {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY openmp
+#define TEST_EXECSPACE Kokkos::OpenMP
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Complex.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Complex.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Complex.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Complex.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestComplex.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Init.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Init.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Init.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Init.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,50 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestInit.hpp>
+#include<TestCompilerMacros.hpp>
+#include<TestPolicyConstruction.hpp>
+
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_MDRange.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_MDRange.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_MDRange.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_MDRange.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestMDRange.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,3 +1,4 @@
+
 /*
 //@HEADER
 // ************************************************************************
@@ -41,172 +42,9 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
-
-namespace Test {
-
-TEST_F( openmp, init )
-{
-  ;
-}
-
-TEST_F( openmp, mdrange_for )
-{
-  Kokkos::Timer timer;
-  TestMDRange_2D< Kokkos::OpenMP >::test_for2( 10000, 1000 );
-  std::cout << " 2D: " << timer.seconds() << std::endl;
-
-  timer.reset();
-  TestMDRange_3D< Kokkos::OpenMP >::test_for3( 100, 100, 1000 );
-  std::cout << " 3D: " << timer.seconds() << std::endl;
-
-  timer.reset();
-  TestMDRange_4D< Kokkos::OpenMP >::test_for4( 100, 10, 100, 100 );
-  std::cout << " 4D: " << timer.seconds() << std::endl;
-
-  timer.reset();
-  TestMDRange_5D< Kokkos::OpenMP >::test_for5( 100, 10, 10, 100, 50 );
-  std::cout << " 5D: " << timer.seconds() << std::endl;
-
-  timer.reset();
-  TestMDRange_6D< Kokkos::OpenMP >::test_for6( 10, 10, 10, 10, 50, 50 );
-  std::cout << " 6D: " << timer.seconds() << std::endl;
-}
-
-TEST_F( openmp, mdrange_reduce )
-{
-  TestMDRange_2D< Kokkos::OpenMP >::test_reduce2( 100, 100 );
-  TestMDRange_3D< Kokkos::OpenMP >::test_reduce3( 100, 10, 100 );
-}
-
-TEST_F( openmp, policy_construction )
-{
-  TestRangePolicyConstruction< Kokkos::OpenMP >();
-  TestTeamPolicyConstruction< Kokkos::OpenMP >();
-}
-
-TEST_F( openmp, range_tag )
-{
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_scan( 0 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 0 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_dynamic_policy( 0 );
-
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_scan( 2 );
-
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 3 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 3 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 3 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_dynamic_policy( 3 );
-
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_scan( 1000 );
-
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1001 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1001 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 1001 );
-  TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_dynamic_policy( 1000 );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( openmp, compiler_macros )
-{
-  ASSERT_TRUE( ( TestCompilerMacros::Test< Kokkos::OpenMP >() ) );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( openmp, memory_pool )
-{
-  bool val = TestMemoryPool::test_mempool< Kokkos::OpenMP >( 128, 128000000 );
-  ASSERT_TRUE( val );
-
-  TestMemoryPool::test_mempool2< Kokkos::OpenMP >( 64, 4, 1000000, 2000000 );
-
-  TestMemoryPool::test_memory_exhaustion< Kokkos::OpenMP >();
-}
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_TASKDAG )
-
-TEST_F( openmp, task_fib )
-{
-  for ( int i = 0; i < 25; ++i ) {
-    TestTaskScheduler::TestFib< Kokkos::OpenMP >::run( i, ( i + 1 ) * ( i + 1 ) * 10000 );
-  }
-}
-
-TEST_F( openmp, task_depend )
-{
-  for ( int i = 0; i < 25; ++i ) {
-    TestTaskScheduler::TestTaskDependence< Kokkos::OpenMP >::run( i );
-  }
-}
-
-TEST_F( openmp, task_team )
-{
-  TestTaskScheduler::TestTaskTeam< Kokkos::OpenMP >::run( 1000 );
-  //TestTaskScheduler::TestTaskTeamValue< Kokkos::OpenMP >::run( 1000 ); // Put back after testing.
-}
-
-#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP )
-TEST_F( openmp, cxx11 )
-{
-  if ( std::is_same< Kokkos::DefaultExecutionSpace, Kokkos::OpenMP >::value ) {
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::OpenMP >( 1 ) ) );
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::OpenMP >( 2 ) ) );
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::OpenMP >( 3 ) ) );
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::OpenMP >( 4 ) ) );
-  }
-}
-#endif
-
-TEST_F( openmp, tile_layout )
-{
-  TestTile::test< Kokkos::OpenMP, 1, 1 >( 1, 1 );
-  TestTile::test< Kokkos::OpenMP, 1, 1 >( 2, 3 );
-  TestTile::test< Kokkos::OpenMP, 1, 1 >( 9, 10 );
-
-  TestTile::test< Kokkos::OpenMP, 2, 2 >( 1, 1 );
-  TestTile::test< Kokkos::OpenMP, 2, 2 >( 2, 3 );
-  TestTile::test< Kokkos::OpenMP, 2, 2 >( 4, 4 );
-  TestTile::test< Kokkos::OpenMP, 2, 2 >( 9, 9 );
-
-  TestTile::test< Kokkos::OpenMP, 2, 4 >( 9, 9 );
-  TestTile::test< Kokkos::OpenMP, 4, 2 >( 9, 9 );
-
-  TestTile::test< Kokkos::OpenMP, 4, 4 >( 1, 1 );
-  TestTile::test< Kokkos::OpenMP, 4, 4 >( 4, 4 );
-  TestTile::test< Kokkos::OpenMP, 4, 4 >( 9, 9 );
-  TestTile::test< Kokkos::OpenMP, 4, 4 >( 9, 11 );
-
-  TestTile::test< Kokkos::OpenMP, 8, 8 >( 1, 1 );
-  TestTile::test< Kokkos::OpenMP, 8, 8 >( 4, 4 );
-  TestTile::test< Kokkos::OpenMP, 8, 8 >( 9, 9 );
-  TestTile::test< Kokkos::OpenMP, 8, 8 >( 9, 11 );
-}
-
-TEST_F( openmp, dispatch )
-{
-  const int repeat = 100;
-  for ( int i = 0; i < repeat; ++i ) {
-    for ( int j = 0; j < repeat; ++j ) {
-      Kokkos::parallel_for( Kokkos::RangePolicy< Kokkos::OpenMP >( 0, j )
-                          , KOKKOS_LAMBDA( int ) {} );
-    }
-  }
-}
-
-} // namespace Test
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestTemplateMetaFunctions.hpp>
+#include<TestAggregate.hpp>
+#include<TestMemoryPool.hpp>
+#include<TestCXX11.hpp>
+#include<TestTile.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_RangePolicy.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_RangePolicy.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_RangePolicy.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_RangePolicy.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestRange.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Reductions.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Reductions.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Reductions.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Reductions.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,106 +41,7 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestReduce.hpp>
+#include <TestCXX11Deduction.hpp>
 
-namespace Test {
-
-TEST_F( openmp, long_reduce )
-{
-  TestReduce< long, Kokkos::OpenMP >( 0 );
-  TestReduce< long, Kokkos::OpenMP >( 1000000 );
-}
-
-TEST_F( openmp, double_reduce )
-{
-  TestReduce< double, Kokkos::OpenMP >( 0 );
-  TestReduce< double, Kokkos::OpenMP >( 1000000 );
-}
-
-TEST_F( openmp, reducers )
-{
-  TestReducers< int, Kokkos::OpenMP >::execute_integer();
-  TestReducers< size_t, Kokkos::OpenMP >::execute_integer();
-  TestReducers< double, Kokkos::OpenMP >::execute_float();
-  TestReducers< Kokkos::complex<double>, Kokkos::OpenMP >::execute_basic();
-}
-
-TEST_F( openmp, long_reduce_dynamic )
-{
-  TestReduceDynamic< long, Kokkos::OpenMP >( 0 );
-  TestReduceDynamic< long, Kokkos::OpenMP >( 1000000 );
-}
-
-TEST_F( openmp, double_reduce_dynamic )
-{
-  TestReduceDynamic< double, Kokkos::OpenMP >( 0 );
-  TestReduceDynamic< double, Kokkos::OpenMP >( 1000000 );
-}
-
-TEST_F( openmp, long_reduce_dynamic_view )
-{
-  TestReduceDynamicView< long, Kokkos::OpenMP >( 0 );
-  TestReduceDynamicView< long, Kokkos::OpenMP >( 1000000 );
-}
-
-TEST_F( openmp, scan )
-{
-  TestScan< Kokkos::OpenMP >::test_range( 1, 1000 );
-  TestScan< Kokkos::OpenMP >( 0 );
-  TestScan< Kokkos::OpenMP >( 100000 );
-  TestScan< Kokkos::OpenMP >( 10000000 );
-  Kokkos::OpenMP::fence();
-}
-
-#if 0
-TEST_F( openmp, scan_small )
-{
-  typedef TestScan< Kokkos::OpenMP, Kokkos::Impl::OpenMPExecUseScanSmall > TestScanFunctor;
-
-  for ( int i = 0; i < 1000; ++i ) {
-    TestScanFunctor( 10 );
-    TestScanFunctor( 10000 );
-  }
-  TestScanFunctor( 1000000 );
-  TestScanFunctor( 10000000 );
-
-  Kokkos::OpenMP::fence();
-}
-#endif
-
-TEST_F( openmp, team_scan )
-{
-  TestScanTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 0 );
-  TestScanTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
-  TestScanTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 10 );
-  TestScanTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
-  TestScanTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 10000 );
-  TestScanTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
-}
-
-TEST_F( openmp, team_long_reduce )
-{
-  TestReduceTeam< long, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 0 );
-  TestReduceTeam< long, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
-  TestReduceTeam< long, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 3 );
-  TestReduceTeam< long, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
-  TestReduceTeam< long, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 100000 );
-  TestReduceTeam< long, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( openmp, team_double_reduce )
-{
-  TestReduceTeam< double, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 0 );
-  TestReduceTeam< double, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
-  TestReduceTeam< double, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 3 );
-  TestReduceTeam< double, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
-  TestReduceTeam< double, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 100000 );
-  TestReduceTeam< double, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( openmp, reduction_deduction )
-{
-  TestCXX11::test_reduction_deduction< Kokkos::OpenMP >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Scan.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Scan.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Scan.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Scan.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestScan.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SharedAlloc.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SharedAlloc.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SharedAlloc.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SharedAlloc.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestSharedAlloc.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+  test_shared_alloc< Kokkos::HostSpace, TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_a.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_a.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,63 +41,64 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( openmp, view_subview_auto_1d_left )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_left )
 {
-  TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, Kokkos::OpenMP >();
+  TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, TEST_EXECSPACE >();
 }
 
-TEST_F( openmp, view_subview_auto_1d_right )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_right )
 {
-  TestViewSubview::test_auto_1d< Kokkos::LayoutRight, Kokkos::OpenMP >();
+  TestViewSubview::test_auto_1d< Kokkos::LayoutRight, TEST_EXECSPACE >();
 }
 
-TEST_F( openmp, view_subview_auto_1d_stride )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_stride )
 {
-  TestViewSubview::test_auto_1d< Kokkos::LayoutStride, Kokkos::OpenMP >();
+  TestViewSubview::test_auto_1d< Kokkos::LayoutStride, TEST_EXECSPACE >();
 }
 
-TEST_F( openmp, view_subview_assign_strided )
+TEST_F( TEST_CATEGORY, view_subview_assign_strided )
 {
-  TestViewSubview::test_1d_strided_assignment< Kokkos::OpenMP >();
+  TestViewSubview::test_1d_strided_assignment< TEST_EXECSPACE >();
 }
 
-TEST_F( openmp, view_subview_left_0 )
+TEST_F( TEST_CATEGORY, view_subview_left_0 )
 {
-  TestViewSubview::test_left_0< Kokkos::OpenMP >();
+  TestViewSubview::test_left_0< TEST_EXECSPACE >();
 }
 
-TEST_F( openmp, view_subview_left_1 )
+TEST_F( TEST_CATEGORY, view_subview_left_1 )
 {
-  TestViewSubview::test_left_1< Kokkos::OpenMP >();
+  TestViewSubview::test_left_1< TEST_EXECSPACE >();
 }
 
-TEST_F( openmp, view_subview_left_2 )
+TEST_F( TEST_CATEGORY, view_subview_left_2 )
 {
-  TestViewSubview::test_left_2< Kokkos::OpenMP >();
+  TestViewSubview::test_left_2< TEST_EXECSPACE >();
 }
 
-TEST_F( openmp, view_subview_left_3 )
+TEST_F( TEST_CATEGORY, view_subview_left_3 )
 {
-  TestViewSubview::test_left_3< Kokkos::OpenMP >();
+  TestViewSubview::test_left_3< TEST_EXECSPACE >();
 }
 
-TEST_F( openmp, view_subview_right_0 )
+TEST_F( TEST_CATEGORY, view_subview_right_0 )
 {
-  TestViewSubview::test_right_0< Kokkos::OpenMP >();
+  TestViewSubview::test_right_0< TEST_EXECSPACE >();
 }
 
-TEST_F( openmp, view_subview_right_1 )
+TEST_F( TEST_CATEGORY, view_subview_right_1 )
 {
-  TestViewSubview::test_right_1< Kokkos::OpenMP >();
+  TestViewSubview::test_right_1< TEST_EXECSPACE >();
 }
 
-TEST_F( openmp, view_subview_right_3 )
+TEST_F( TEST_CATEGORY, view_subview_right_3 )
 {
-  TestViewSubview::test_right_3< Kokkos::OpenMP >();
+  TestViewSubview::test_right_3< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_b.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_b.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,22 +41,23 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( openmp, view_subview_layoutleft_to_layoutleft )
+TEST_F( TEST_CATEGORY, view_subview_layoutleft_to_layoutleft )
 {
-  TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::OpenMP >();
-  TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::Atomic> >();
-  TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
-TEST_F( openmp, view_subview_layoutright_to_layoutright )
+TEST_F( TEST_CATEGORY, view_subview_layoutright_to_layoutright )
 {
-  TestViewSubview::test_layoutright_to_layoutright< Kokkos::OpenMP >();
-  TestViewSubview::test_layoutright_to_layoutright< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::Atomic> >();
-  TestViewSubview::test_layoutright_to_layoutright< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c01.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c01.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c01.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c01.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( openmp, view_subview_1d_assign )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign )
 {
-  TestViewSubview::test_1d_assign< Kokkos::OpenMP >();
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c02.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c02.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c02.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c02.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( openmp, view_subview_1d_assign_atomic )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_atomic )
 {
-  TestViewSubview::test_1d_assign< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c03.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c03.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c03.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c03.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( openmp, view_subview_1d_assign_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_randomaccess )
 {
-  TestViewSubview::test_1d_assign< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c04.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c04.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c04.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c04.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( openmp, view_subview_2d_from_3d )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d )
 {
-  TestViewSubview::test_2d_subview_3d< Kokkos::OpenMP >();
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c05.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c05.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c05.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c05.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
 TEST_F( openmp, view_subview_2d_from_3d_atomic )
 {
-  TestViewSubview::test_2d_subview_3d< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c06.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c06.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c06.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c06.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( openmp, view_subview_2d_from_3d_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_randomaccess )
 {
-  TestViewSubview::test_2d_subview_3d< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c07.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c07.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c07.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c07.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( openmp, view_subview_3d_from_5d_left )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left )
 {
-  TestViewSubview::test_3d_subview_5d_left< Kokkos::OpenMP >();
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c08.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c08.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c08.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c08.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( openmp, view_subview_3d_from_5d_left_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_atomic )
 {
-  TestViewSubview::test_3d_subview_5d_left< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c09.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c09.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c09.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c09.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( openmp, view_subview_3d_from_5d_left_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess )
 {
-  TestViewSubview::test_3d_subview_5d_left< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c10.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c10.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c10.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c10.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( openmp, view_subview_3d_from_5d_right )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right )
 {
-  TestViewSubview::test_3d_subview_5d_right< Kokkos::OpenMP >();
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c11.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c11.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c11.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c11.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( openmp, view_subview_3d_from_5d_right_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_atomic )
 {
-  TestViewSubview::test_3d_subview_5d_right< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c12.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c12.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c12.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c12.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( openmp, view_subview_3d_from_5d_right_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess )
 {
-  TestViewSubview::test_3d_subview_5d_right< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Task.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Task.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Task.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Task.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestTaskScheduler.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Team.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Team.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Team.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_Team.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,87 +41,35 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestTeam.hpp>
 
 namespace Test {
 
-TEST_F( openmp, team_tag )
+TEST_F( TEST_CATEGORY, team_for )
 {
-  TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
-  TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
-  TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
-  TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
-
-  TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
-  TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
-  TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
-  TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
-
-  TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
-  TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
-  TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
-  TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
-}
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
 
-TEST_F( openmp, team_shared_request )
-{
-  TestSharedTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >();
-  TestSharedTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
 
-TEST_F( openmp, team_scratch_request )
-{
-  TestScratchTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >();
-  TestScratchTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >();
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
 }
 
-#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-TEST_F( openmp, team_lambda_shared_request )
-{
-  TestLambdaSharedTeam< Kokkos::HostSpace, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >();
-  TestLambdaSharedTeam< Kokkos::HostSpace, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
-#endif
 
-TEST_F( openmp, shmem_size )
+TEST_F( TEST_CATEGORY, team_reduce )
 {
-  TestShmemSize< Kokkos::OpenMP >();
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
 }
-
-TEST_F( openmp, multi_level_scratch )
-{
-  TestMultiLevelScratchTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >();
-  TestMultiLevelScratchTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
-
-TEST_F( openmp, team_vector )
-{
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 0 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 1 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 2 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 3 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 4 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 5 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 6 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 7 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 8 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 9 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 10 ) ) );
 }
 
-#ifdef KOKKOS_COMPILER_GNU
-#if ( KOKKOS_COMPILER_GNU == 472 )
-#define SKIP_TEST
-#endif
-#endif
+#include <TestTeamVector.hpp>
 
-#ifndef SKIP_TEST
-TEST_F( openmp, triple_nested_parallelism )
-{
-  TestTripleNestedReduce< double, Kokkos::OpenMP >( 8192, 2048, 32, 32 );
-  TestTripleNestedReduce< double, Kokkos::OpenMP >( 8192, 2048, 32, 16 );
-  TestTripleNestedReduce< double, Kokkos::OpenMP >( 8192, 2048, 16, 16 );
-}
-#endif
 
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamReductionScan.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamReductionScan.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamReductionScan.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamReductionScan.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,81 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, team_scan )
+{
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10000 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
+}
+
+TEST_F( TEST_CATEGORY, team_long_reduce )
+{
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+TEST_F( TEST_CATEGORY, team_double_reduce )
+{
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+} // namespace Test
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamScratch.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamScratch.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamScratch.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamScratch.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,83 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_shared_request )
+{
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+TEST_F( TEST_CATEGORY, team_scratch_request )
+{
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
+TEST_F( TEST_CATEGORY, team_lambda_shared_request )
+{
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+#endif
+#endif
+
+TEST_F( TEST_CATEGORY, shmem_size )
+{
+  TestShmemSize< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, multi_level_scratch )
+{
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+} // namespace Test
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_a.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_a.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,54 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <openmp/TestOpenMP.hpp>
-
-namespace Test {
-
-TEST_F( openmp, impl_view_mapping_a )
-{
-  test_view_mapping< Kokkos::OpenMP >();
-  test_view_mapping_operator< Kokkos::OpenMP >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_b.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_b.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,84 +41,5 @@
 //@HEADER
 */
 
-#include <openmp/TestOpenMP.hpp>
-
-namespace Test {
-
-TEST_F( openmp, impl_shared_alloc )
-{
-  test_shared_alloc< Kokkos::HostSpace, Kokkos::OpenMP >();
-}
-
-TEST_F( openmp, impl_view_mapping_b )
-{
-  test_view_mapping_subview< Kokkos::OpenMP >();
-  TestViewMappingAtomic< Kokkos::OpenMP >::run();
-}
-
-TEST_F( openmp, view_api )
-{
-  TestViewAPI< double, Kokkos::OpenMP >();
-}
-
-TEST_F( openmp, view_nested_view )
-{
-  ::Test::view_nested_view< Kokkos::OpenMP >();
-}
-
-TEST_F( openmp, view_remap )
-{
-  enum { N0 = 3, N1 = 2, N2 = 8, N3 = 9 };
-
-  typedef Kokkos::View< double*[N1][N2][N3],
-                        Kokkos::LayoutRight,
-                        Kokkos::OpenMP > output_type;
-
-  typedef Kokkos::View< int**[N2][N3],
-                        Kokkos::LayoutLeft,
-                        Kokkos::OpenMP > input_type;
-
-  typedef Kokkos::View< int*[N0][N2][N3],
-                        Kokkos::LayoutLeft,
-                        Kokkos::OpenMP > diff_type;
-
-  output_type output( "output", N0 );
-  input_type  input ( "input", N0, N1 );
-  diff_type   diff  ( "diff", N0 );
-
-  int value = 0;
-
-  for ( size_t i3 = 0; i3 < N3; ++i3 )
-  for ( size_t i2 = 0; i2 < N2; ++i2 )
-  for ( size_t i1 = 0; i1 < N1; ++i1 )
-  for ( size_t i0 = 0; i0 < N0; ++i0 )
-  {
-    input( i0, i1, i2, i3 ) = ++value;
-  }
-
-  // Kokkos::deep_copy( diff, input ); // Throw with incompatible shape.
-  Kokkos::deep_copy( output, input );
-
-  value = 0;
-
-  for ( size_t i3 = 0; i3 < N3; ++i3 )
-  for ( size_t i2 = 0; i2 < N2; ++i2 )
-  for ( size_t i1 = 0; i1 < N1; ++i1 )
-  for ( size_t i0 = 0; i0 < N0; ++i0 )
-  {
-    ++value;
-    ASSERT_EQ( value, ( (int) output( i0, i1, i2, i3 ) ) );
-  }
-}
-
-TEST_F( openmp, view_aggregate )
-{
-  TestViewAggregate< Kokkos::OpenMP >();
-}
-
-TEST_F( openmp, template_meta_functions )
-{
-  TestTemplateMetaFunctions< int, Kokkos::OpenMP >();
-}
-
-} // namespace Test
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewAPI.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_a.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_a.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewMapping_a.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_b.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_b.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewMapping_b.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_subview.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_subview.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_subview.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_subview.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewMapping_subview.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewOfClass.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewOfClass.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewOfClass.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewOfClass.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewOfClass.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget.hpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget.hpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,111 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+#include <Kokkos_Macros.hpp>
+
+#ifdef KOKKOS_LAMBDA
+#undef KOKKOS_LAMBDA
+#endif
+#define KOKKOS_LAMBDA [=]
+
+#include <Kokkos_Core.hpp>
+
+#include <TestTile.hpp>
+//#include <TestSharedAlloc.hpp>
+//#include <TestViewAPI.hpp>
+//#include <TestViewOfClass.hpp>
+//#include <TestViewSubview.hpp>
+//#include <TestAtomic.hpp>
+//#include <TestAtomicOperations.hpp>
+//#include <TestAtomicViews.hpp>
+#include <TestRange.hpp>
+#include <TestTeam.hpp>
+//#include <TestReduce.hpp>
+//#include <TestScan.hpp>
+//#include <TestAggregate.hpp>
+//#include <TestCompilerMacros.hpp>
+
+//TODO enable task scheduler tests for openmptarget
+//#include <TestTaskScheduler.hpp>
+
+//#include <TestMemoryPool.hpp>
+//#include <TestCXX11.hpp>
+//#include <TestCXX11Deduction.hpp>
+#include <TestTeamVector.hpp>
+//#include <TestTemplateMetaFunctions.hpp>
+//#include <TestPolicyConstruction.hpp>
+//#include <TestMDRange.hpp>
+
+namespace Test {
+
+class openmptarget : public ::testing::Test {
+protected:
+  static void SetUpTestCase()
+  {
+    const unsigned numa_count       = Kokkos::hwloc::get_available_numa_count();
+    const unsigned cores_per_numa   = Kokkos::hwloc::get_available_cores_per_numa();
+    const unsigned openmptarget_per_core = Kokkos::hwloc::get_available_openmptarget_per_core();
+
+    unsigned openmptarget_count = 0;
+
+    openmptarget_count = std::max( 1u, numa_count )
+                  * std::max( 2u, cores_per_numa * openmptarget_per_core );
+
+    Kokkos::OpenMPTarget::initialize( openmptarget_count );
+    Kokkos::print_configuration( std::cout, true /* detailed */ );
+  }
+
+  static void TearDownTestCase()
+  {
+    Kokkos::OpenMPTarget::finalize();
+  }
+};
+
+} // namespace Test
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicOperations.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicOperations.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicOperations.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicOperations.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestAtomicOperations.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicViews.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicViews.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicViews.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicViews.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestAtomicViews.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Atomics.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Atomics.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Atomics.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Atomics.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestAtomic.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Category.hpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Category.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Category.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Category.hpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class openmptarget : public ::testing::Test {
+protected:
+  static void SetUpTestCase() {
+  }
+
+  static void TearDownTestCase() {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY openmptarget
+#define TEST_EXECSPACE Kokkos::Experimental::OpenMPTarget
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Complex.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Complex.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Complex.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Complex.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestComplex.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Init.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Init.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Init.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Init.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,50 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestInit.hpp>
+#include<TestCompilerMacros.hpp>
+#include<TestPolicyConstruction.hpp>
+
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_MDRange.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_MDRange.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_MDRange.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_MDRange.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestMDRange.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Other.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Other.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Other.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Other.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,50 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestTemplateMetaFunctions.hpp>
+#include<TestAggregate.hpp>
+#include<TestMemoryPool.hpp>
+#include<TestCXX11.hpp>
+#include<TestTile.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_RangePolicy.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_RangePolicy.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_RangePolicy.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_RangePolicy.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestRange.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Reductions.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Reductions.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Reductions.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Reductions.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestReduce.hpp>
+#include <TestCXX11Deduction.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Scan.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Scan.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Scan.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Scan.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestScan.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SharedAlloc.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SharedAlloc.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SharedAlloc.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SharedAlloc.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestSharedAlloc.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+  test_shared_alloc< Kokkos::Experimental::OpenMPTargetSpace, Kokkos::DefaultHostExecutionSpace >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_a.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_a.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,104 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_left )
+{
+  TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_right )
+{
+  TestViewSubview::test_auto_1d< Kokkos::LayoutRight, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_stride )
+{
+  TestViewSubview::test_auto_1d< Kokkos::LayoutStride, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_assign_strided )
+{
+  TestViewSubview::test_1d_strided_assignment< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_0 )
+{
+  TestViewSubview::test_left_0< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_1 )
+{
+  TestViewSubview::test_left_1< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_2 )
+{
+  TestViewSubview::test_left_2< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_3 )
+{
+  TestViewSubview::test_left_3< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_right_0 )
+{
+  TestViewSubview::test_right_0< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_right_1 )
+{
+  TestViewSubview::test_right_1< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_right_3 )
+{
+  TestViewSubview::test_right_3< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_b.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_b.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,63 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_layoutleft_to_layoutleft )
+{
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_layoutright_to_layoutright )
+{
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c01.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c01.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c01.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c01.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_1d_assign )
+{
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c02.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c02.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c02.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c02.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_atomic )
+{
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c03.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c03.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c03.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c03.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_randomaccess )
+{
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c04.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c04.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c04.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c04.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d )
+{
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c05.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c05.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c05.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c05.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( openmptarget, view_subview_2d_from_3d_atomic )
+{
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c06.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c06.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c06.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c06.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_randomaccess )
+{
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c07.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c07.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c07.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c07.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left )
+{
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c08.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c08.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c08.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c08.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_atomic )
+{
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c09.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c09.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c09.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c09.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess )
+{
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c10.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c10.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c10.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c10.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right )
+{
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c11.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c11.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c11.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c11.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_atomic )
+{
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c12.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c12.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c12.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c12.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess )
+{
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Team.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Team.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Team.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Team.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,75 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_for )
+{
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
+
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
+
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
+}
+
+
+TEST_F( TEST_CATEGORY, team_reduce )
+{
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
+}
+}
+
+#include <TestTeamVector.hpp>
+
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamReductionScan.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamReductionScan.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamReductionScan.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamReductionScan.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,81 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, team_scan )
+{
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10000 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
+}
+
+TEST_F( TEST_CATEGORY, team_long_reduce )
+{
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+TEST_F( TEST_CATEGORY, team_double_reduce )
+{
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+} // namespace Test
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamScratch.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamScratch.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamScratch.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamScratch.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,83 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_shared_request )
+{
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+TEST_F( TEST_CATEGORY, team_scratch_request )
+{
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
+TEST_F( TEST_CATEGORY, team_lambda_shared_request )
+{
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+#endif
+#endif
+
+TEST_F( TEST_CATEGORY, shmem_size )
+{
+  TestShmemSize< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, multi_level_scratch )
+{
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+} // namespace Test
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewAPI_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewAPI_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewAPI_b.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewAPI_b.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewAPI.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_a.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_a.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewMapping_a.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_b.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_b.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewMapping_b.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_subview.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_subview.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_subview.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_subview.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewMapping_subview.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewOfClass.cpp lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewOfClass.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewOfClass.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewOfClass.cpp	2017-06-15 09:51:47.117351000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewOfClass.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/qthreads/TestQthreads_Category.hpp lammps-20Jun17/lib/kokkos/core/unit_test/qthreads/TestQthreads_Category.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/qthreads/TestQthreads_Category.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/qthreads/TestQthreads_Category.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class qthreads : public ::testing::Test {
+protected:
+  static void SetUpTestCase() {
+  }
+
+  static void TearDownTestCase() {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY qthreads
+#define TEST_EXECSPACE Kokkos::Qthreads
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/qthreads/TestQthreads_Complex.cpp lammps-20Jun17/lib/kokkos/core/unit_test/qthreads/TestQthreads_Complex.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/qthreads/TestQthreads_Complex.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/qthreads/TestQthreads_Complex.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,3 @@
+#include<qthreads/TestQthreads_Category.hpp>
+#include<TestComplex.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/qthreads/TestQthreads_Other.cpp lammps-20Jun17/lib/kokkos/core/unit_test/qthreads/TestQthreads_Other.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/qthreads/TestQthreads_Other.cpp	2017-05-18 09:22:51.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/qthreads/TestQthreads_Other.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -111,12 +111,7 @@
 TEST_F( qthreads, memory_pool )
 {
 #if 0
-  bool val = TestMemoryPool::test_mempool< Kokkos::Qthreads >( 128, 128000000 );
-  ASSERT_TRUE( val );
 
-  TestMemoryPool::test_mempool2< Kokkos::Qthreads >( 64, 4, 1000000, 2000000 );
-
-  TestMemoryPool::test_memory_exhaustion< Kokkos::Qthreads >();
 #endif
 }
 
@@ -127,7 +122,8 @@
 TEST_F( qthreads, task_fib )
 {
 #if 0
-  for ( int i = 0; i < 25; ++i ) {
+  const int N = 24 ; // 25 triggers tbd bug on Cuda/Pascal
+  for ( int i = 0; i < N; ++i ) {
     TestTaskScheduler::TestFib< Kokkos::Qthreads >::run( i, ( i + 1 ) * ( i + 1 ) * 10000 );
   }
 #endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial.hpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial.hpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,99 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_TEST_SERIAL_HPP
-#define KOKKOS_TEST_SERIAL_HPP
-
-#include <gtest/gtest.h>
-
-#include <Kokkos_Macros.hpp>
-
-#ifdef KOKKOS_LAMBDA
-#undef KOKKOS_LAMBDA
-#endif
-#define KOKKOS_LAMBDA [=]
-
-#include <Kokkos_Core.hpp>
-
-#include <TestTile.hpp>
-#include <TestSharedAlloc.hpp>
-#include <TestViewMapping.hpp>
-#include <TestViewAPI.hpp>
-#include <TestViewOfClass.hpp>
-#include <TestViewSubview.hpp>
-#include <TestAtomic.hpp>
-#include <TestAtomicOperations.hpp>
-#include <TestAtomicViews.hpp>
-#include <TestRange.hpp>
-#include <TestTeam.hpp>
-#include <TestReduce.hpp>
-#include <TestScan.hpp>
-#include <TestAggregate.hpp>
-#include <TestCompilerMacros.hpp>
-#include <TestTaskScheduler.hpp>
-#include <TestMemoryPool.hpp>
-#include <TestCXX11.hpp>
-#include <TestCXX11Deduction.hpp>
-#include <TestTeamVector.hpp>
-#include <TestTemplateMetaFunctions.hpp>
-#include <TestPolicyConstruction.hpp>
-#include <TestMDRange.hpp>
-
-namespace Test {
-
-class serial : public ::testing::Test {
-protected:
-  static void SetUpTestCase()
-  {
-    Kokkos::HostSpace::execution_space::initialize();
-  }
-
-  static void TearDownTestCase()
-  {
-    Kokkos::HostSpace::execution_space::finalize();
-  }
-};
-
-} // namespace Test
-
-#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_AtomicOperations.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_AtomicOperations.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_AtomicOperations.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_AtomicOperations.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestAtomicOperations.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_AtomicViews.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_AtomicViews.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_AtomicViews.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_AtomicViews.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestAtomicViews.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Atomics.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Atomics.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Atomics.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Atomics.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,164 +41,6 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestAtomic.hpp>
 
-namespace Test {
-
-TEST_F( serial, atomics )
-{
-  const int loop_count = 1e6;
-
-  ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Serial >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Serial >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Serial >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Serial >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Serial >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Serial >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Serial >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Serial >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Serial >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Serial >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Serial >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Serial >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Serial >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Serial >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Serial >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Serial >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Serial >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Serial >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Serial >( 100, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Serial >( 100, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Serial >( 100, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Serial >( 100, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Serial >( 100, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Serial >( 100, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Serial >( 100, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Serial >( 100, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Serial >( 100, 3 ) ) );
-}
-
-TEST_F( serial, atomic_operations )
-{
-  const int start = 1; // Avoid zero for division.
-  const int end = 11;
-
-  for ( int i = start; i < end; ++i )
-  {
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Serial >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Serial >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Serial >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Serial >( start, end - i, 4 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Serial >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Serial >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Serial >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Serial >( start, end - i, 4 ) ) );
-  }
-}
-
-
-TEST_F( serial, atomic_views_integral )
-{
-  const long length = 1000000;
-
-  {
-    // Integral Types.
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 8 ) ) );
-  }
-}
-
-TEST_F( serial, atomic_views_nonintegral )
-{
-  const long length = 1000000;
-
-  {
-    // Non-Integral Types.
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Serial >( length, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Serial >( length, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Serial >( length, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Serial >( length, 4 ) ) );
-  }
-}
-
-TEST_F( serial, atomic_view_api )
-{
-  TestAtomicViews::TestAtomicViewAPI< int, Kokkos::Serial >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Category.hpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Category.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Category.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Category.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class serial : public ::testing::Test {
+protected:
+  static void SetUpTestCase() {
+  }
+
+  static void TearDownTestCase() {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY serial
+#define TEST_EXECSPACE Kokkos::Serial
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Complex.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Complex.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Complex.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Complex.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestComplex.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Init.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Init.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Init.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Init.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,50 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestInit.hpp>
+#include<TestCompilerMacros.hpp>
+#include<TestPolicyConstruction.hpp>
+
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_MDRange.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_MDRange.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_MDRange.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_MDRange.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestMDRange.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,3 +1,4 @@
+
 /*
 //@HEADER
 // ************************************************************************
@@ -41,132 +42,9 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
-
-namespace Test {
-
-TEST_F( serial , mdrange_for )
-{
-  TestMDRange_2D< Kokkos::Serial >::test_for2( 100, 100 );
-  TestMDRange_3D< Kokkos::Serial >::test_for3( 100, 10, 100 );
-  TestMDRange_4D< Kokkos::Serial >::test_for4( 100, 10, 10, 10 );
-  TestMDRange_5D< Kokkos::Serial >::test_for5( 100, 10, 10, 10, 5 );
-  TestMDRange_6D< Kokkos::Serial >::test_for6( 10, 10, 10, 10, 5, 5 );
-}
-
-TEST_F( serial , mdrange_reduce )
-{
-  TestMDRange_2D< Kokkos::Serial >::test_reduce2( 100, 100 );
-  TestMDRange_3D< Kokkos::Serial >::test_reduce3( 100, 10, 100 );
-}
-
-TEST_F( serial, policy_construction )
-{
-  TestRangePolicyConstruction< Kokkos::Serial >();
-  TestTeamPolicyConstruction< Kokkos::Serial >();
-}
-
-TEST_F( serial, range_tag )
-{
-  TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
-  TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
-  TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_scan( 0 );
-  TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
-  TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
-  TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 0 );
-
-  TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
-  TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
-  TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_scan( 1000 );
-
-  TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1001 );
-  TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1001 );
-  TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 1001 );
-  TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_dynamic_policy( 1000 );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( serial, compiler_macros )
-{
-  ASSERT_TRUE( ( TestCompilerMacros::Test< Kokkos::Serial >() ) );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( serial, memory_pool )
-{
-  bool val = TestMemoryPool::test_mempool< Kokkos::Serial >( 128, 128000000 );
-  ASSERT_TRUE( val );
-
-  TestMemoryPool::test_mempool2< Kokkos::Serial >( 64, 4, 1000000, 2000000 );
-
-  TestMemoryPool::test_memory_exhaustion< Kokkos::Serial >();
-}
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_TASKDAG )
-
-TEST_F( serial, task_fib )
-{
-  for ( int i = 0; i < 25; ++i ) {
-    TestTaskScheduler::TestFib< Kokkos::Serial >::run( i );
-  }
-}
-
-TEST_F( serial, task_depend )
-{
-  for ( int i = 0; i < 25; ++i ) {
-    TestTaskScheduler::TestTaskDependence< Kokkos::Serial >::run( i );
-  }
-}
-
-TEST_F( serial, task_team )
-{
-  TestTaskScheduler::TestTaskTeam< Kokkos::Serial >::run( 1000 );
-  //TestTaskScheduler::TestTaskTeamValue< Kokkos::Serial >::run( 1000 ); // Put back after testing.
-}
-
-#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL )
-TEST_F( serial, cxx11 )
-{
-  if ( std::is_same< Kokkos::DefaultExecutionSpace, Kokkos::Serial >::value ) {
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Serial >( 1 ) ) );
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Serial >( 2 ) ) );
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Serial >( 3 ) ) );
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Serial >( 4 ) ) );
-  }
-}
-#endif
-
-TEST_F( serial, tile_layout )
-{
-  TestTile::test< Kokkos::Serial, 1, 1 >( 1, 1 );
-  TestTile::test< Kokkos::Serial, 1, 1 >( 2, 3 );
-  TestTile::test< Kokkos::Serial, 1, 1 >( 9, 10 );
-
-  TestTile::test< Kokkos::Serial, 2, 2 >( 1, 1 );
-  TestTile::test< Kokkos::Serial, 2, 2 >( 2, 3 );
-  TestTile::test< Kokkos::Serial, 2, 2 >( 4, 4 );
-  TestTile::test< Kokkos::Serial, 2, 2 >( 9, 9 );
-
-  TestTile::test< Kokkos::Serial, 2, 4 >( 9, 9 );
-  TestTile::test< Kokkos::Serial, 4, 2 >( 9, 9 );
-
-  TestTile::test< Kokkos::Serial, 4, 4 >( 1, 1 );
-  TestTile::test< Kokkos::Serial, 4, 4 >( 4, 4 );
-  TestTile::test< Kokkos::Serial, 4, 4 >( 9, 9 );
-  TestTile::test< Kokkos::Serial, 4, 4 >( 9, 11 );
-
-  TestTile::test< Kokkos::Serial, 8, 8 >( 1, 1 );
-  TestTile::test< Kokkos::Serial, 8, 8 >( 4, 4 );
-  TestTile::test< Kokkos::Serial, 8, 8 >( 9, 9 );
-  TestTile::test< Kokkos::Serial, 8, 8 >( 9, 11 );
-}
-
-} // namespace Test
+#include<serial/TestSerial_Category.hpp>
+#include<TestTemplateMetaFunctions.hpp>
+#include<TestAggregate.hpp>
+#include<TestMemoryPool.hpp>
+#include<TestCXX11.hpp>
+#include<TestTile.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_RangePolicy.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_RangePolicy.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_RangePolicy.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_RangePolicy.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestRange.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Reductions.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Reductions.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Reductions.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Reductions.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,89 +41,7 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestReduce.hpp>
+#include <TestCXX11Deduction.hpp>
 
-namespace Test {
-
-TEST_F( serial, long_reduce )
-{
-  TestReduce< long, Kokkos::Serial >( 0 );
-  TestReduce< long, Kokkos::Serial >( 1000000 );
-}
-
-TEST_F( serial, double_reduce )
-{
-  TestReduce< double, Kokkos::Serial >( 0 );
-  TestReduce< double, Kokkos::Serial >( 1000000 );
-}
-
-TEST_F( serial, reducers )
-{
-  TestReducers< int, Kokkos::Serial >::execute_integer();
-  TestReducers< size_t, Kokkos::Serial >::execute_integer();
-  TestReducers< double, Kokkos::Serial >::execute_float();
-  TestReducers< Kokkos::complex<double >, Kokkos::Serial>::execute_basic();
-}
-
-TEST_F( serial, long_reduce_dynamic )
-{
-  TestReduceDynamic< long, Kokkos::Serial >( 0 );
-  TestReduceDynamic< long, Kokkos::Serial >( 1000000 );
-}
-
-TEST_F( serial, double_reduce_dynamic )
-{
-  TestReduceDynamic< double, Kokkos::Serial >( 0 );
-  TestReduceDynamic< double, Kokkos::Serial >( 1000000 );
-}
-
-TEST_F( serial, long_reduce_dynamic_view )
-{
-  TestReduceDynamicView< long, Kokkos::Serial >( 0 );
-  TestReduceDynamicView< long, Kokkos::Serial >( 1000000 );
-}
-
-TEST_F( serial, scan )
-{
-  TestScan< Kokkos::Serial >::test_range( 1, 1000 );
-  TestScan< Kokkos::Serial >( 0 );
-  TestScan< Kokkos::Serial >( 10 );
-  TestScan< Kokkos::Serial >( 10000 );
-}
-
-TEST_F( serial, team_scan )
-{
-  TestScanTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 0 );
-  TestScanTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
-  TestScanTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 10 );
-  TestScanTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
-  TestScanTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 10000 );
-  TestScanTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
-}
-
-TEST_F( serial, team_long_reduce )
-{
-  TestReduceTeam< long, Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 0 );
-  TestReduceTeam< long, Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
-  TestReduceTeam< long, Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 3 );
-  TestReduceTeam< long, Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
-  TestReduceTeam< long, Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 100000 );
-  TestReduceTeam< long, Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( serial, team_double_reduce )
-{
-  TestReduceTeam< double, Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 0 );
-  TestReduceTeam< double, Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
-  TestReduceTeam< double, Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 3 );
-  TestReduceTeam< double, Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
-  TestReduceTeam< double, Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 100000 );
-  TestReduceTeam< double, Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( serial, reduction_deduction )
-{
-  TestCXX11::test_reduction_deduction< Kokkos::Serial >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Scan.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Scan.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Scan.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Scan.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestScan.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SharedAlloc.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SharedAlloc.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SharedAlloc.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SharedAlloc.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <serial/TestSerial_Category.hpp>
+#include <TestSharedAlloc.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+  test_shared_alloc< Kokkos::HostSpace, TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_a.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_a.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,63 +41,64 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( serial, view_subview_auto_1d_left )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_left )
 {
-  TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, Kokkos::Serial >();
+  TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, TEST_EXECSPACE >();
 }
 
-TEST_F( serial, view_subview_auto_1d_right )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_right )
 {
-  TestViewSubview::test_auto_1d< Kokkos::LayoutRight, Kokkos::Serial >();
+  TestViewSubview::test_auto_1d< Kokkos::LayoutRight, TEST_EXECSPACE >();
 }
 
-TEST_F( serial, view_subview_auto_1d_stride )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_stride )
 {
-  TestViewSubview::test_auto_1d< Kokkos::LayoutStride, Kokkos::Serial >();
+  TestViewSubview::test_auto_1d< Kokkos::LayoutStride, TEST_EXECSPACE >();
 }
 
-TEST_F( serial, view_subview_assign_strided )
+TEST_F( TEST_CATEGORY, view_subview_assign_strided )
 {
-  TestViewSubview::test_1d_strided_assignment< Kokkos::Serial >();
+  TestViewSubview::test_1d_strided_assignment< TEST_EXECSPACE >();
 }
 
-TEST_F( serial, view_subview_left_0 )
+TEST_F( TEST_CATEGORY, view_subview_left_0 )
 {
-  TestViewSubview::test_left_0< Kokkos::Serial >();
+  TestViewSubview::test_left_0< TEST_EXECSPACE >();
 }
 
-TEST_F( serial, view_subview_left_1 )
+TEST_F( TEST_CATEGORY, view_subview_left_1 )
 {
-  TestViewSubview::test_left_1< Kokkos::Serial >();
+  TestViewSubview::test_left_1< TEST_EXECSPACE >();
 }
 
-TEST_F( serial, view_subview_left_2 )
+TEST_F( TEST_CATEGORY, view_subview_left_2 )
 {
-  TestViewSubview::test_left_2< Kokkos::Serial >();
+  TestViewSubview::test_left_2< TEST_EXECSPACE >();
 }
 
-TEST_F( serial, view_subview_left_3 )
+TEST_F( TEST_CATEGORY, view_subview_left_3 )
 {
-  TestViewSubview::test_left_3< Kokkos::Serial >();
+  TestViewSubview::test_left_3< TEST_EXECSPACE >();
 }
 
-TEST_F( serial, view_subview_right_0 )
+TEST_F( TEST_CATEGORY, view_subview_right_0 )
 {
-  TestViewSubview::test_right_0< Kokkos::Serial >();
+  TestViewSubview::test_right_0< TEST_EXECSPACE >();
 }
 
-TEST_F( serial, view_subview_right_1 )
+TEST_F( TEST_CATEGORY, view_subview_right_1 )
 {
-  TestViewSubview::test_right_1< Kokkos::Serial >();
+  TestViewSubview::test_right_1< TEST_EXECSPACE >();
 }
 
-TEST_F( serial, view_subview_right_3 )
+TEST_F( TEST_CATEGORY, view_subview_right_3 )
 {
-  TestViewSubview::test_right_3< Kokkos::Serial >();
+  TestViewSubview::test_right_3< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_b.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_b.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,22 +41,23 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( serial, view_subview_layoutleft_to_layoutleft )
+TEST_F( TEST_CATEGORY, view_subview_layoutleft_to_layoutleft )
 {
-  TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Serial >();
-  TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::Atomic> >();
-  TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
-TEST_F( serial, view_subview_layoutright_to_layoutright )
+TEST_F( TEST_CATEGORY, view_subview_layoutright_to_layoutright )
 {
-  TestViewSubview::test_layoutright_to_layoutright< Kokkos::Serial >();
-  TestViewSubview::test_layoutright_to_layoutright< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::Atomic> >();
-  TestViewSubview::test_layoutright_to_layoutright< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c01.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c01.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c01.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c01.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( serial, view_subview_1d_assign )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign )
 {
-  TestViewSubview::test_1d_assign< Kokkos::Serial >();
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c02.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c02.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c02.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c02.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( serial, view_subview_1d_assign_atomic )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_atomic )
 {
-  TestViewSubview::test_1d_assign< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c03.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c03.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c03.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c03.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( serial, view_subview_1d_assign_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_randomaccess )
 {
-  TestViewSubview::test_1d_assign< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c04.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c04.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c04.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c04.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( serial, view_subview_2d_from_3d )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d )
 {
-  TestViewSubview::test_2d_subview_3d< Kokkos::Serial >();
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c05.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c05.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c05.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c05.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
 TEST_F( serial, view_subview_2d_from_3d_atomic )
 {
-  TestViewSubview::test_2d_subview_3d< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c06.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c06.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c06.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c06.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( serial, view_subview_2d_from_3d_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_randomaccess )
 {
-  TestViewSubview::test_2d_subview_3d< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c07.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c07.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c07.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c07.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( serial, view_subview_3d_from_5d_left )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left )
 {
-  TestViewSubview::test_3d_subview_5d_left< Kokkos::Serial >();
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c08.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c08.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c08.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c08.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( serial, view_subview_3d_from_5d_left_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_atomic )
 {
-  TestViewSubview::test_3d_subview_5d_left< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c09.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c09.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c09.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c09.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( serial, view_subview_3d_from_5d_left_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess )
 {
-  TestViewSubview::test_3d_subview_5d_left< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c10.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c10.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c10.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c10.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( serial, view_subview_3d_from_5d_right )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right )
 {
-  TestViewSubview::test_3d_subview_5d_right< Kokkos::Serial >();
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c11.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c11.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c11.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c11.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( serial, view_subview_3d_from_5d_right_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_atomic )
 {
-  TestViewSubview::test_3d_subview_5d_right< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c12.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c12.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c12.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c12.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( serial, view_subview_3d_from_5d_right_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess )
 {
-  TestViewSubview::test_3d_subview_5d_right< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Task.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Task.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Task.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Task.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestTaskScheduler.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Team.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Team.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_Team.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_Team.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,82 +41,35 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestTeam.hpp>
 
 namespace Test {
 
-TEST_F( serial, team_tag )
+TEST_F( TEST_CATEGORY, team_for )
 {
-  TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
-  TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
-  TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
-  TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
-
-  TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
-  TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
-  TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
-  TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
-}
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
 
-TEST_F( serial, team_shared_request )
-{
-  TestSharedTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >();
-  TestSharedTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
 
-TEST_F( serial, team_scratch_request )
-{
-  TestScratchTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >();
-  TestScratchTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >();
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
 }
 
-#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-TEST_F( serial, team_lambda_shared_request )
-{
-  TestLambdaSharedTeam< Kokkos::HostSpace, Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >();
-  TestLambdaSharedTeam< Kokkos::HostSpace, Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
-#endif
 
-TEST_F( serial, shmem_size )
+TEST_F( TEST_CATEGORY, team_reduce )
 {
-  TestShmemSize< Kokkos::Serial >();
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
 }
-
-TEST_F( serial, multi_level_scratch )
-{
-  TestMultiLevelScratchTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >();
-  TestMultiLevelScratchTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
-
-TEST_F( serial, team_vector )
-{
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 0 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 1 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 2 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 3 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 4 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 5 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 6 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 7 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 8 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 9 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 10 ) ) );
 }
 
-#ifdef KOKKOS_COMPILER_GNU
-#if ( KOKKOS_COMPILER_GNU == 472 )
-#define SKIP_TEST
-#endif
-#endif
+#include <TestTeamVector.hpp>
 
-#ifndef SKIP_TEST
-TEST_F( serial, triple_nested_parallelism )
-{
-  TestTripleNestedReduce< double, Kokkos::Serial >( 8192, 2048, 32, 32 );
-  TestTripleNestedReduce< double, Kokkos::Serial >( 8192, 2048, 32, 16 );
-  TestTripleNestedReduce< double, Kokkos::Serial >( 8192, 2048, 16, 16 );
-}
-#endif
 
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_TeamReductionScan.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_TeamReductionScan.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_TeamReductionScan.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_TeamReductionScan.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,81 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <serial/TestSerial_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, team_scan )
+{
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10000 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
+}
+
+TEST_F( TEST_CATEGORY, team_long_reduce )
+{
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+TEST_F( TEST_CATEGORY, team_double_reduce )
+{
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+} // namespace Test
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_TeamScratch.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_TeamScratch.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_TeamScratch.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_TeamScratch.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,83 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <serial/TestSerial_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_shared_request )
+{
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+TEST_F( TEST_CATEGORY, team_scratch_request )
+{
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
+TEST_F( TEST_CATEGORY, team_lambda_shared_request )
+{
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+#endif
+#endif
+
+TEST_F( TEST_CATEGORY, shmem_size )
+{
+  TestShmemSize< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, multi_level_scratch )
+{
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+} // namespace Test
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_a.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_a.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,54 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <serial/TestSerial.hpp>
-
-namespace Test {
-
-TEST_F( serial, impl_view_mapping_a )
-{
-  test_view_mapping< Kokkos::Serial >();
-  test_view_mapping_operator< Kokkos::Serial >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_b.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_b.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,84 +41,5 @@
 //@HEADER
 */
 
-#include <serial/TestSerial.hpp>
-
-namespace Test {
-
-TEST_F( serial, impl_shared_alloc )
-{
-  test_shared_alloc< Kokkos::HostSpace, Kokkos::Serial >();
-}
-
-TEST_F( serial, impl_view_mapping_b )
-{
-  test_view_mapping_subview< Kokkos::Serial >();
-  TestViewMappingAtomic< Kokkos::Serial >::run();
-}
-
-TEST_F( serial, view_api )
-{
-  TestViewAPI< double, Kokkos::Serial >();
-}
-
-TEST_F( serial, view_nested_view )
-{
-  ::Test::view_nested_view< Kokkos::Serial >();
-}
-
-TEST_F( serial, view_remap )
-{
-  enum { N0 = 3, N1 = 2, N2 = 8, N3 = 9 };
-
-  typedef Kokkos::View< double*[N1][N2][N3],
-                        Kokkos::LayoutRight,
-                        Kokkos::Serial > output_type;
-
-  typedef Kokkos::View< int**[N2][N3],
-                        Kokkos::LayoutLeft,
-                        Kokkos::Serial > input_type;
-
-  typedef Kokkos::View< int*[N0][N2][N3],
-                        Kokkos::LayoutLeft,
-                        Kokkos::Serial > diff_type;
-
-  output_type output( "output", N0 );
-  input_type  input ( "input", N0, N1 );
-  diff_type   diff  ( "diff", N0 );
-
-  int value = 0;
-
-  for ( size_t i3 = 0; i3 < N3; ++i3 )
-  for ( size_t i2 = 0; i2 < N2; ++i2 )
-  for ( size_t i1 = 0; i1 < N1; ++i1 )
-  for ( size_t i0 = 0; i0 < N0; ++i0 )
-  {
-    input( i0, i1, i2, i3 ) = ++value;
-  }
-
-  // Kokkos::deep_copy( diff, input ); // Throw with incompatible shape.
-  Kokkos::deep_copy( output, input );
-
-  value = 0;
-
-  for ( size_t i3 = 0; i3 < N3; ++i3 )
-  for ( size_t i2 = 0; i2 < N2; ++i2 )
-  for ( size_t i1 = 0; i1 < N1; ++i1 )
-  for ( size_t i0 = 0; i0 < N0; ++i0 )
-  {
-    ++value;
-    ASSERT_EQ( value, ( (int) output( i0, i1, i2, i3 ) ) );
-  }
-}
-
-TEST_F( serial, view_aggregate )
-{
-  TestViewAggregate< Kokkos::Serial >();
-}
-
-TEST_F( serial, template_meta_functions )
-{
-  TestTemplateMetaFunctions< int, Kokkos::Serial >();
-}
-
-} // namespace Test
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewAPI.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_a.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_a.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewMapping_a.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_b.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_b.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewMapping_b.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_subview.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_subview.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_subview.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_subview.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewMapping_subview.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_ViewOfClass.cpp lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_ViewOfClass.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/serial/TestSerial_ViewOfClass.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/serial/TestSerial_ViewOfClass.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewOfClass.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads.hpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads.hpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -56,28 +56,30 @@
 #include <Kokkos_Core.hpp>
 
 #include <TestTile.hpp>
-#include <TestSharedAlloc.hpp>
-#include <TestViewMapping.hpp>
-#include <TestViewAPI.hpp>
-#include <TestViewOfClass.hpp>
-#include <TestViewSubview.hpp>
-#include <TestAtomic.hpp>
-#include <TestAtomicOperations.hpp>
-#include <TestAtomicViews.hpp>
+//#include <TestSharedAlloc.hpp>
+//#include <TestViewAPI.hpp>
+//#include <TestViewOfClass.hpp>
+//#include <TestViewSubview.hpp>
+//#include <TestAtomic.hpp>
+//#include <TestAtomicOperations.hpp>
+//#include <TestAtomicViews.hpp>
 #include <TestRange.hpp>
 #include <TestTeam.hpp>
-#include <TestReduce.hpp>
-#include <TestScan.hpp>
-#include <TestAggregate.hpp>
-#include <TestCompilerMacros.hpp>
-#include <TestTaskScheduler.hpp>
-#include <TestMemoryPool.hpp>
-#include <TestCXX11.hpp>
-#include <TestCXX11Deduction.hpp>
+//#include <TestReduce.hpp>
+//#include <TestScan.hpp>
+//#include <TestAggregate.hpp>
+//#include <TestCompilerMacros.hpp>
+
+//TODO enable task scheduler tests for threads
+//#include <TestTaskScheduler.hpp>
+
+//#include <TestMemoryPool.hpp>
+//#include <TestCXX11.hpp>
+//#include <TestCXX11Deduction.hpp>
 #include <TestTeamVector.hpp>
-#include <TestTemplateMetaFunctions.hpp>
-#include <TestPolicyConstruction.hpp>
-#include <TestMDRange.hpp>
+//#include <TestTemplateMetaFunctions.hpp>
+//#include <TestPolicyConstruction.hpp>
+//#include <TestMDRange.hpp>
 
 namespace Test {
 
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_AtomicOperations.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_AtomicOperations.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_AtomicOperations.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_AtomicOperations.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestAtomicOperations.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_AtomicViews.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_AtomicViews.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_AtomicViews.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_AtomicViews.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestAtomicViews.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Atomics.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Atomics.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Atomics.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Atomics.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,160 +41,6 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestAtomic.hpp>
 
-namespace Test {
-
-TEST_F( threads, atomics )
-{
-  const int loop_count = 1e4;
-
-  ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Threads >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Threads >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Threads >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Threads >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Threads >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Threads >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Threads >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Threads >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Threads >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Threads >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Threads >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Threads >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Threads >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Threads >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Threads >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Threads >( loop_count, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Threads >( loop_count, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Threads >( loop_count, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Threads >( 100, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Threads >( 100, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Threads >( 100, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Threads >( 100, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Threads >( 100, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Threads >( 100, 3 ) ) );
-
-  ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Threads >( 100, 1 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Threads >( 100, 2 ) ) );
-  ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Threads >( 100, 3 ) ) );
-}
-
-TEST_F( threads, atomic_operations )
-{
-  const int start = 1; // Avoid zero for division.
-  const int end = 11;
-  for ( int i = start; i < end; ++i )
-  {
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 8 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 9 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 11 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 12 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Threads >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Threads >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Threads >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Threads >( start, end - i, 4 ) ) );
-
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Threads >( start, end - i, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Threads >( start, end - i, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Threads >( start, end - i, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Threads >( start, end - i, 4 ) ) );
-  }
-}
-
-TEST_F( threads, atomic_views_integral )
-{
-  const long length = 1000000;
-  {
-    // Integral Types.
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 4 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 5 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 6 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 7 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 8 ) ) );
-  }
-}
-
-TEST_F( threads, atomic_views_nonintegral )
-{
-  const long length = 1000000;
-  {
-    // Non-Integral Types.
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Threads >( length, 1 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Threads >( length, 2 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Threads >( length, 3 ) ) );
-    ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Threads >( length, 4 ) ) );
-  }
-}
-
-TEST_F( threads, atomic_view_api )
-{
-  TestAtomicViews::TestAtomicViewAPI< int, Kokkos::Threads >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Category.hpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Category.hpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Category.hpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Category.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class threads : public ::testing::Test {
+protected:
+  static void SetUpTestCase() {
+  }
+
+  static void TearDownTestCase() {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY threads
+#define TEST_EXECSPACE Kokkos::Threads
+
+#endif
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Complex.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Complex.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Complex.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Complex.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestComplex.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Init.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Init.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Init.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Init.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,50 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestInit.hpp>
+#include<TestCompilerMacros.hpp>
+#include<TestPolicyConstruction.hpp>
+
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_MDRange.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_MDRange.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_MDRange.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_MDRange.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestMDRange.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,3 +1,4 @@
+
 /*
 //@HEADER
 // ************************************************************************
@@ -41,156 +42,9 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
-
-namespace Test {
-
-TEST_F( threads, init )
-{
-  ;
-}
-
-TEST_F( threads , mdrange_for ) {
-  TestMDRange_2D< Kokkos::Threads >::test_for2( 100, 100 );
-  TestMDRange_3D< Kokkos::Threads >::test_for3( 100, 10, 100 );
-  TestMDRange_4D< Kokkos::Threads >::test_for4( 100, 10, 10, 10 );
-  TestMDRange_5D< Kokkos::Threads >::test_for5( 100, 10, 10, 10, 5 );
-  TestMDRange_6D< Kokkos::Threads >::test_for6( 10, 10, 10, 10, 5, 5 );
-}
-
-TEST_F( threads , mdrange_reduce ) {
-  TestMDRange_2D< Kokkos::Threads >::test_reduce2( 100, 100 );
-  TestMDRange_3D< Kokkos::Threads >::test_reduce3( 100, 10, 100 );
-}
-
-TEST_F( threads, policy_construction )
-{
-  TestRangePolicyConstruction< Kokkos::Threads >();
-  TestTeamPolicyConstruction< Kokkos::Threads >();
-}
-
-TEST_F( threads, range_tag )
-{
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_scan( 0 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 0 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_dynamic_policy( 0 );
-
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_scan( 2 );
-
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 3 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 3 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 3 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_dynamic_policy( 3 );
-
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_scan( 1000 );
-
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1001 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1001 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 1001 );
-  TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_dynamic_policy( 1000 );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( threads, compiler_macros )
-{
-  ASSERT_TRUE( ( TestCompilerMacros::Test< Kokkos::Threads >() ) );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( threads, memory_pool )
-{
-  bool val = TestMemoryPool::test_mempool< Kokkos::Threads >( 128, 128000000 );
-  ASSERT_TRUE( val );
-
-  TestMemoryPool::test_mempool2< Kokkos::Threads >( 64, 4, 1000000, 2000000 );
-
-  TestMemoryPool::test_memory_exhaustion< Kokkos::Threads >();
-}
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_TASKDAG )
-/*
-TEST_F( threads, task_fib )
-{
-  for ( int i = 0; i < 25; ++i ) {
-    TestTaskScheduler::TestFib< Kokkos::Threads >::run( i );
-  }
-}
-
-TEST_F( threads, task_depend )
-{
-  for ( int i = 0; i < 25; ++i ) {
-    TestTaskScheduler::TestTaskDependence< Kokkos::Threads >::run( i );
-  }
-}
-
-TEST_F( threads, task_team )
-{
-  TestTaskScheduler::TestTaskTeam< Kokkos::Threads >::run( 1000 );
-  //TestTaskScheduler::TestTaskTeamValue< Kokkos::Threads >::run( 1000 ); // Put back after testing.
-}
-*/
-#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS )
-TEST_F( threads, cxx11 )
-{
-  if ( std::is_same< Kokkos::DefaultExecutionSpace, Kokkos::Threads >::value ) {
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Threads >( 1 ) ) );
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Threads >( 2 ) ) );
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Threads >( 3 ) ) );
-    ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Threads >( 4 ) ) );
-  }
-}
-#endif
-
-TEST_F( threads, tile_layout )
-{
-  TestTile::test< Kokkos::Threads, 1, 1 >( 1, 1 );
-  TestTile::test< Kokkos::Threads, 1, 1 >( 2, 3 );
-  TestTile::test< Kokkos::Threads, 1, 1 >( 9, 10 );
-
-  TestTile::test< Kokkos::Threads, 2, 2 >( 1, 1 );
-  TestTile::test< Kokkos::Threads, 2, 2 >( 2, 3 );
-  TestTile::test< Kokkos::Threads, 2, 2 >( 4, 4 );
-  TestTile::test< Kokkos::Threads, 2, 2 >( 9, 9 );
-
-  TestTile::test< Kokkos::Threads, 2, 4 >( 9, 9 );
-  TestTile::test< Kokkos::Threads, 4, 2 >( 9, 9 );
-
-  TestTile::test< Kokkos::Threads, 4, 4 >( 1, 1 );
-  TestTile::test< Kokkos::Threads, 4, 4 >( 4, 4 );
-  TestTile::test< Kokkos::Threads, 4, 4 >( 9, 9 );
-  TestTile::test< Kokkos::Threads, 4, 4 >( 9, 11 );
-
-  TestTile::test< Kokkos::Threads, 8, 8 >( 1, 1 );
-  TestTile::test< Kokkos::Threads, 8, 8 >( 4, 4 );
-  TestTile::test< Kokkos::Threads, 8, 8 >( 9, 9 );
-  TestTile::test< Kokkos::Threads, 8, 8 >( 9, 11 );
-}
-
-TEST_F( threads, dispatch )
-{
-  const int repeat = 100;
-  for ( int i = 0; i < repeat; ++i ) {
-    for ( int j = 0; j < repeat; ++j ) {
-      Kokkos::parallel_for( Kokkos::RangePolicy< Kokkos::Threads >( 0, j )
-                          , KOKKOS_LAMBDA( int ) {} );
-    }
-  }
-}
-
-} // namespace Test
+#include<threads/TestThreads_Category.hpp>
+#include<TestTemplateMetaFunctions.hpp>
+#include<TestAggregate.hpp>
+#include<TestMemoryPool.hpp>
+#include<TestCXX11.hpp>
+#include<TestTile.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_RangePolicy.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_RangePolicy.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_RangePolicy.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_RangePolicy.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestRange.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Reductions.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Reductions.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Reductions.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Reductions.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,106 +41,6 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
-
-namespace Test {
-
-TEST_F( threads, long_reduce )
-{
-  TestReduce< long, Kokkos::Threads >( 0 );
-  TestReduce< long, Kokkos::Threads >( 1000000 );
-}
-
-TEST_F( threads, double_reduce )
-{
-  TestReduce< double, Kokkos::Threads >( 0 );
-  TestReduce< double, Kokkos::Threads >( 1000000 );
-}
-
-TEST_F( threads, reducers )
-{
-  TestReducers< int, Kokkos::Threads >::execute_integer();
-  TestReducers< size_t, Kokkos::Threads >::execute_integer();
-  TestReducers< double, Kokkos::Threads >::execute_float();
-  TestReducers< Kokkos::complex<double>, Kokkos::Threads >::execute_basic();
-}
-
-TEST_F( threads, long_reduce_dynamic )
-{
-  TestReduceDynamic< long, Kokkos::Threads >( 0 );
-  TestReduceDynamic< long, Kokkos::Threads >( 1000000 );
-}
-
-TEST_F( threads, double_reduce_dynamic )
-{
-  TestReduceDynamic< double, Kokkos::Threads >( 0 );
-  TestReduceDynamic< double, Kokkos::Threads >( 1000000 );
-}
-
-TEST_F( threads, long_reduce_dynamic_view )
-{
-  TestReduceDynamicView< long, Kokkos::Threads >( 0 );
-  TestReduceDynamicView< long, Kokkos::Threads >( 1000000 );
-}
-
-TEST_F( threads, scan )
-{
-  TestScan< Kokkos::Threads >::test_range( 1, 1000 );
-  TestScan< Kokkos::Threads >( 0 );
-  TestScan< Kokkos::Threads >( 100000 );
-  TestScan< Kokkos::Threads >( 10000000 );
-  Kokkos::Threads::fence();
-}
-
-#if 0
-TEST_F( threads, scan_small )
-{
-  typedef TestScan< Kokkos::Threads, Kokkos::Impl::ThreadsExecUseScanSmall > TestScanFunctor;
-
-  for ( int i = 0; i < 1000; ++i ) {
-    TestScanFunctor( 10 );
-    TestScanFunctor( 10000 );
-  }
-  TestScanFunctor( 1000000 );
-  TestScanFunctor( 10000000 );
-
-  Kokkos::Threads::fence();
-}
-#endif
-
-TEST_F( threads, team_scan )
-{
-  TestScanTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 0 );
-  TestScanTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
-  TestScanTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 10 );
-  TestScanTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
-  TestScanTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 10000 );
-  TestScanTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
-}
-
-TEST_F( threads, team_long_reduce )
-{
-  TestReduceTeam< long, Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 0 );
-  TestReduceTeam< long, Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
-  TestReduceTeam< long, Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 3 );
-  TestReduceTeam< long, Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
-  TestReduceTeam< long, Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 100000 );
-  TestReduceTeam< long, Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( threads, team_double_reduce )
-{
-  TestReduceTeam< double, Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 0 );
-  TestReduceTeam< double, Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
-  TestReduceTeam< double, Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 3 );
-  TestReduceTeam< double, Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
-  TestReduceTeam< double, Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 100000 );
-  TestReduceTeam< double, Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( threads, reduction_deduction )
-{
-  TestCXX11::test_reduction_deduction< Kokkos::Threads >();
-}
-
-} // namespace Test
+#include <threads/TestThreads_Category.hpp>
+#include <TestReduce.hpp>
+#include <TestCXX11Deduction.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Scan.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Scan.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Scan.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Scan.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestScan.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SharedAlloc.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SharedAlloc.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SharedAlloc.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SharedAlloc.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestSharedAlloc.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+  test_shared_alloc< Kokkos::HostSpace, TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_a.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_a.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,63 +41,64 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( threads, view_subview_auto_1d_left )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_left )
 {
-  TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, Kokkos::Threads >();
+  TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, TEST_EXECSPACE >();
 }
 
-TEST_F( threads, view_subview_auto_1d_right )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_right )
 {
-  TestViewSubview::test_auto_1d< Kokkos::LayoutRight, Kokkos::Threads >();
+  TestViewSubview::test_auto_1d< Kokkos::LayoutRight, TEST_EXECSPACE >();
 }
 
-TEST_F( threads, view_subview_auto_1d_stride )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_stride )
 {
-  TestViewSubview::test_auto_1d< Kokkos::LayoutStride, Kokkos::Threads >();
+  TestViewSubview::test_auto_1d< Kokkos::LayoutStride, TEST_EXECSPACE >();
 }
 
-TEST_F( threads, view_subview_assign_strided )
+TEST_F( TEST_CATEGORY, view_subview_assign_strided )
 {
-  TestViewSubview::test_1d_strided_assignment< Kokkos::Threads >();
+  TestViewSubview::test_1d_strided_assignment< TEST_EXECSPACE >();
 }
 
-TEST_F( threads, view_subview_left_0 )
+TEST_F( TEST_CATEGORY, view_subview_left_0 )
 {
-  TestViewSubview::test_left_0< Kokkos::Threads >();
+  TestViewSubview::test_left_0< TEST_EXECSPACE >();
 }
 
-TEST_F( threads, view_subview_left_1 )
+TEST_F( TEST_CATEGORY, view_subview_left_1 )
 {
-  TestViewSubview::test_left_1< Kokkos::Threads >();
+  TestViewSubview::test_left_1< TEST_EXECSPACE >();
 }
 
-TEST_F( threads, view_subview_left_2 )
+TEST_F( TEST_CATEGORY, view_subview_left_2 )
 {
-  TestViewSubview::test_left_2< Kokkos::Threads >();
+  TestViewSubview::test_left_2< TEST_EXECSPACE >();
 }
 
-TEST_F( threads, view_subview_left_3 )
+TEST_F( TEST_CATEGORY, view_subview_left_3 )
 {
-  TestViewSubview::test_left_3< Kokkos::Threads >();
+  TestViewSubview::test_left_3< TEST_EXECSPACE >();
 }
 
-TEST_F( threads, view_subview_right_0 )
+TEST_F( TEST_CATEGORY, view_subview_right_0 )
 {
-  TestViewSubview::test_right_0< Kokkos::Threads >();
+  TestViewSubview::test_right_0< TEST_EXECSPACE >();
 }
 
-TEST_F( threads, view_subview_right_1 )
+TEST_F( TEST_CATEGORY, view_subview_right_1 )
 {
-  TestViewSubview::test_right_1< Kokkos::Threads >();
+  TestViewSubview::test_right_1< TEST_EXECSPACE >();
 }
 
-TEST_F( threads, view_subview_right_3 )
+TEST_F( TEST_CATEGORY, view_subview_right_3 )
 {
-  TestViewSubview::test_right_3< Kokkos::Threads >();
+  TestViewSubview::test_right_3< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_b.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_b.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,22 +41,23 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( threads, view_subview_layoutleft_to_layoutleft )
+TEST_F( TEST_CATEGORY, view_subview_layoutleft_to_layoutleft )
 {
-  TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Threads >();
-  TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::Atomic> >();
-  TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
-TEST_F( threads, view_subview_layoutright_to_layoutright )
+TEST_F( TEST_CATEGORY, view_subview_layoutright_to_layoutright )
 {
-  TestViewSubview::test_layoutright_to_layoutright< Kokkos::Threads >();
-  TestViewSubview::test_layoutright_to_layoutright< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::Atomic> >();
-  TestViewSubview::test_layoutright_to_layoutright< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c01.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c01.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c01.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c01.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( threads, view_subview_1d_assign )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign )
 {
-  TestViewSubview::test_1d_assign< Kokkos::Threads >();
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c02.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c02.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c02.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c02.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( threads, view_subview_1d_assign_atomic )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_atomic )
 {
-  TestViewSubview::test_1d_assign< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c03.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c03.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c03.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c03.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( threads, view_subview_1d_assign_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_randomaccess )
 {
-  TestViewSubview::test_1d_assign< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c04.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c04.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c04.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c04.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( threads, view_subview_2d_from_3d )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d )
 {
-  TestViewSubview::test_2d_subview_3d< Kokkos::Threads >();
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c05.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c05.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c05.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c05.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
 TEST_F( threads, view_subview_2d_from_3d_atomic )
 {
-  TestViewSubview::test_2d_subview_3d< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c06.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c06.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c06.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c06.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( threads, view_subview_2d_from_3d_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_randomaccess )
 {
-  TestViewSubview::test_2d_subview_3d< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c07.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c07.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c07.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c07.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( threads, view_subview_3d_from_5d_left )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left )
 {
-  TestViewSubview::test_3d_subview_5d_left< Kokkos::Threads >();
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c08.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c08.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c08.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c08.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( threads, view_subview_3d_from_5d_left_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_atomic )
 {
-  TestViewSubview::test_3d_subview_5d_left< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c09.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c09.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c09.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c09.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( threads, view_subview_3d_from_5d_left_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess )
 {
-  TestViewSubview::test_3d_subview_5d_left< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c10.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c10.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c10.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c10.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( threads, view_subview_3d_from_5d_right )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right )
 {
-  TestViewSubview::test_3d_subview_5d_right< Kokkos::Threads >();
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c11.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c11.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c11.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c11.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( threads, view_subview_3d_from_5d_right_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_atomic )
 {
-  TestViewSubview::test_3d_subview_5d_right< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c12.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c12.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c12.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c12.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,13 +41,14 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
 
 namespace Test {
 
-TEST_F( threads, view_subview_3d_from_5d_right_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess )
 {
-  TestViewSubview::test_3d_subview_5d_right< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
 }
 
 } // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Team.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Team.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_Team.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_Team.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,87 +41,35 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestTeam.hpp>
 
 namespace Test {
 
-TEST_F( threads, team_tag )
+TEST_F( TEST_CATEGORY, team_for )
 {
-  TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
-  TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
-  TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
-  TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
-
-  TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
-  TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
-  TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
-  TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
-
-  TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
-  TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
-  TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
-  TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
-}
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
 
-TEST_F( threads, team_shared_request )
-{
-  TestSharedTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >();
-  TestSharedTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
 
-TEST_F( threads, team_scratch_request )
-{
-  TestScratchTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >();
-  TestScratchTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >();
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
 }
 
-#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-TEST_F( threads, team_lambda_shared_request )
-{
-  TestLambdaSharedTeam< Kokkos::HostSpace, Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >();
-  TestLambdaSharedTeam< Kokkos::HostSpace, Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
-#endif
 
-TEST_F( threads, shmem_size )
+TEST_F( TEST_CATEGORY, team_reduce )
 {
-  TestShmemSize< Kokkos::Threads >();
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
 }
-
-TEST_F( threads, multi_level_scratch )
-{
-  TestMultiLevelScratchTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >();
-  TestMultiLevelScratchTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
-
-TEST_F( threads, team_vector )
-{
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 0 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 1 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 2 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 3 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 4 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 5 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 6 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 7 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 8 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 9 ) ) );
-  ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 10 ) ) );
 }
 
-#ifdef KOKKOS_COMPILER_GNU
-#if ( KOKKOS_COMPILER_GNU == 472 )
-#define SKIP_TEST
-#endif
-#endif
+#include <TestTeamVector.hpp>
 
-#ifndef SKIP_TEST
-TEST_F( threads, triple_nested_parallelism )
-{
-  TestTripleNestedReduce< double, Kokkos::Threads >( 8192, 2048, 32, 32 );
-  TestTripleNestedReduce< double, Kokkos::Threads >( 8192, 2048, 32, 16 );
-  TestTripleNestedReduce< double, Kokkos::Threads >( 8192, 2048, 16, 16 );
-}
-#endif
 
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_TeamReductionScan.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_TeamReductionScan.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_TeamReductionScan.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_TeamReductionScan.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,81 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, team_scan )
+{
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10000 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
+}
+
+TEST_F( TEST_CATEGORY, team_long_reduce )
+{
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+TEST_F( TEST_CATEGORY, team_double_reduce )
+{
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+} // namespace Test
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_TeamScratch.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_TeamScratch.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_TeamScratch.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_TeamScratch.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,83 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_shared_request )
+{
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+TEST_F( TEST_CATEGORY, team_scratch_request )
+{
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
+TEST_F( TEST_CATEGORY, team_lambda_shared_request )
+{
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+#endif
+#endif
+
+TEST_F( TEST_CATEGORY, shmem_size )
+{
+  TestShmemSize< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, multi_level_scratch )
+{
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+} // namespace Test
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_a.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_a.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,54 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <threads/TestThreads.hpp>
-
-namespace Test {
-
-TEST_F( threads, impl_view_mapping_a )
-{
-  test_view_mapping< Kokkos::Threads >();
-  test_view_mapping_operator< Kokkos::Threads >();
-}
-
-} // namespace Test
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_b.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_b.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -41,84 +41,5 @@
 //@HEADER
 */
 
-#include <threads/TestThreads.hpp>
-
-namespace Test {
-
-TEST_F( threads, impl_shared_alloc )
-{
-  test_shared_alloc< Kokkos::HostSpace, Kokkos::Threads >();
-}
-
-TEST_F( threads, impl_view_mapping_b )
-{
-  test_view_mapping_subview< Kokkos::Threads >();
-  TestViewMappingAtomic< Kokkos::Threads >::run();
-}
-
-TEST_F( threads, view_api )
-{
-  TestViewAPI< double, Kokkos::Threads >();
-}
-
-TEST_F( threads, view_nested_view )
-{
-  ::Test::view_nested_view< Kokkos::Threads >();
-}
-
-TEST_F( threads, view_remap )
-{
-  enum { N0 = 3, N1 = 2, N2 = 8, N3 = 9 };
-
-  typedef Kokkos::View< double*[N1][N2][N3],
-                        Kokkos::LayoutRight,
-                        Kokkos::Threads > output_type;
-
-  typedef Kokkos::View< int**[N2][N3],
-                        Kokkos::LayoutLeft,
-                        Kokkos::Threads > input_type;
-
-  typedef Kokkos::View< int*[N0][N2][N3],
-                        Kokkos::LayoutLeft,
-                        Kokkos::Threads > diff_type;
-
-  output_type output( "output", N0 );
-  input_type  input ( "input", N0, N1 );
-  diff_type   diff  ( "diff", N0 );
-
-  int value = 0;
-
-  for ( size_t i3 = 0; i3 < N3; ++i3 )
-  for ( size_t i2 = 0; i2 < N2; ++i2 )
-  for ( size_t i1 = 0; i1 < N1; ++i1 )
-  for ( size_t i0 = 0; i0 < N0; ++i0 )
-  {
-    input( i0, i1, i2, i3 ) = ++value;
-  }
-
-  // Kokkos::deep_copy( diff, input ); // Throw with incompatible shape.
-  Kokkos::deep_copy( output, input );
-
-  value = 0;
-
-  for ( size_t i3 = 0; i3 < N3; ++i3 )
-  for ( size_t i2 = 0; i2 < N2; ++i2 )
-  for ( size_t i1 = 0; i1 < N1; ++i1 )
-  for ( size_t i0 = 0; i0 < N0; ++i0 )
-  {
-    ++value;
-    ASSERT_EQ( value, ( (int) output( i0, i1, i2, i3 ) ) );
-  }
-}
-
-TEST_F( threads, view_aggregate )
-{
-  TestViewAggregate< Kokkos::Threads >();
-}
-
-TEST_F( threads, template_meta_functions )
-{
-  TestTemplateMetaFunctions< int, Kokkos::Threads >();
-}
-
-} // namespace Test
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewAPI.hpp>
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_a.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_a.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_a.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_a.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewMapping_a.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_b.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_b.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_b.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_b.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewMapping_b.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_subview.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_subview.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_subview.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_subview.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewMapping_subview.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_ViewOfClass.cpp lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_ViewOfClass.cpp
--- lammps-19May17/lib/kokkos/core/unit_test/threads/TestThreads_ViewOfClass.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/core/unit_test/threads/TestThreads_ViewOfClass.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewOfClass.hpp>
+
diff -Naur lammps-19May17/lib/kokkos/example/cmake_build/CMakeLists.txt lammps-20Jun17/lib/kokkos/example/cmake_build/CMakeLists.txt
--- lammps-19May17/lib/kokkos/example/cmake_build/CMakeLists.txt	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/cmake_build/CMakeLists.txt	2017-06-15 09:52:04.361786000 -0600
@@ -0,0 +1,44 @@
+# Kokkos requires CMake version 3.1 or higher and that you have the following
+# line with a version of 3.1 or higher as the first line of your project:
+#   cmake_minimum_required(VERSION 3.1)
+#
+# The other CMake commands required to build Kokkos as part of your application
+# are:
+#   add_subdirectory(path/to/kokkos)
+#   target_link_libraries(executable or library)
+#
+# If Kokkos is not a subdirectory of your project, you will also need to pass a
+# binary directory to add_subdirectory().  We had to pass the binary directory
+# for this example for that reason.  Note that target_link_libraries() can be
+# called on a target added by add_executable(), add_library(), or another
+# similar command.
+#
+# All the flags, etc. required to build using the Kokkos library are
+# transitively added to targets which depend on the library.
+#
+# The CMake variables CMAKE_CXX_STANDARD and CMAKE_CXX_EXTENSIONS are
+# respected.  We recommend that you set CMAKE_CXX_EXTENSIONS to OFF.
+# Otherwise, CMake defaults to using extensions for the C++ standard, and the
+# GNU extensions (-std=gnu++11) will be used for compilers that support it
+# instead of standard C++11 (-std=c++11).
+#
+# A bunch of build options are added as variables (all starting with KOKKOS_)
+# to the build.  Check them out using ccmake or the CMake GUI.
+#
+# Building this example:
+#   1. Create a build directory.
+#   2. cd /path/to/build/directory
+#   3. cmake /path/to/example
+#   4. make
+
+cmake_minimum_required(VERSION 3.1)
+project(Example CXX C)
+
+set(CMAKE_CXX_STANDARD 11)
+set(CMAKE_CXX_EXTENSIONS OFF)
+list(APPEND CMAKE_CXX_FLAGS ${CMAKE_CXX_FLAGS} -O3)
+
+add_subdirectory(${Example_SOURCE_DIR}/../.. ${Example_BINARY_DIR}/kokkos)
+
+add_executable(example cmake_example.cpp)
+target_link_libraries(example kokkos)
diff -Naur lammps-19May17/lib/kokkos/example/cmake_build/cmake_example.cpp lammps-20Jun17/lib/kokkos/example/cmake_build/cmake_example.cpp
--- lammps-19May17/lib/kokkos/example/cmake_build/cmake_example.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/cmake_build/cmake_example.cpp	2017-06-15 09:52:04.361786000 -0600
@@ -0,0 +1,87 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core.hpp>
+#include <cstdio>
+
+int main(int argc, char* argv[]) {
+  Kokkos::initialize(argc, argv);
+  Kokkos::DefaultExecutionSpace::print_configuration(std::cout);
+
+  if (argc < 2) {
+    fprintf(stderr, "Usage: %s [<kokkos_options>] <size>\n", argv[0]);
+    Kokkos::finalize();
+    exit(1);
+  }
+
+  const long n = strtol(argv[1], NULL, 10);
+
+  printf("Number of even integers from 0 to %ld\n", n - 1);
+
+  Kokkos::Timer timer;
+  timer.reset();
+
+  // Compute the number of even integers from 0 to n-1, in parallel.
+  long count = 0;
+  Kokkos::parallel_reduce(n, KOKKOS_LAMBDA (const long i, long& lcount) {
+    lcount += (i % 2) == 0;
+  }, count);
+
+  double count_time = timer.seconds();
+  printf("  Parallel: %ld    %10.6f\n", count, count_time);
+
+  timer.reset();
+
+  // Compare to a sequential loop.
+  long seq_count = 0;
+  for (long i = 0; i < n; ++i) {
+    seq_count += (i % 2) == 0;
+  }
+
+  count_time = timer.seconds();
+  printf("Sequential: %ld    %10.6f\n", seq_count, count_time);
+
+  Kokkos::finalize();
+
+  return (count == seq_count) ? 0 : -1;
+}
diff -Naur lammps-19May17/lib/kokkos/example/feint/ElemFunctor.hpp lammps-20Jun17/lib/kokkos/example/feint/ElemFunctor.hpp
--- lammps-19May17/lib/kokkos/example/feint/ElemFunctor.hpp	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/feint/ElemFunctor.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,7 +44,7 @@
 #ifndef KOKKOS_EXAMPLE_FEINT_FUNCTORS_HPP
 #define KOKKOS_EXAMPLE_FEINT_FUNCTORS_HPP
 
-#include <stdio.h>
+#include <cstdio>
 #include <Kokkos_Core.hpp>
 #include <BoxElemFixture.hpp>
 
diff -Naur lammps-19May17/lib/kokkos/example/feint/feint_threads.cpp lammps-20Jun17/lib/kokkos/example/feint/feint_threads.cpp
--- lammps-19May17/lib/kokkos/example/feint/feint_threads.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/feint/feint_threads.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,14 +36,14 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
 #include <Kokkos_Core.hpp>
 
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
 
 #include <feint.hpp>
 
@@ -63,4 +63,5 @@
 } /* namespace Example */
 } /* namespace Kokkos */
 
-#endif /* #if defined( KOKKOS_ENABLE_PTHREAD ) */
+#endif /* #if defined( KOKKOS_ENABLE_THREADS ) */
+
diff -Naur lammps-19May17/lib/kokkos/example/feint/main.cpp lammps-20Jun17/lib/kokkos/example/feint/main.cpp
--- lammps-19May17/lib/kokkos/example/feint/main.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/feint/main.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,12 +1,12 @@
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -35,7 +35,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 
@@ -48,7 +48,7 @@
 
 int main()
 {
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
   {
     // Use 4 cores per NUMA region, unless fewer available
 
diff -Naur lammps-19May17/lib/kokkos/example/fenl/CGSolve.hpp lammps-20Jun17/lib/kokkos/example/fenl/CGSolve.hpp
--- lammps-19May17/lib/kokkos/example/fenl/CGSolve.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/example/fenl/CGSolve.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -242,7 +242,7 @@
 
   double old_rdot = Kokkos::Example::all_reduce( dot( count_owned , r , r ) , import.comm );
 
-  norm_res  = sqrt( old_rdot );
+  norm_res  = std::sqrt( old_rdot );
   iteration = 0 ;
 
   Kokkos::Timer wall_clock ;
@@ -269,7 +269,7 @@
 
     /* p = r + beta * p ; */ waxpby( count_owned , p , 1.0 , r , beta , p );
 
-    norm_res = sqrt( old_rdot = r_dot );
+    norm_res = std::sqrt( old_rdot = r_dot );
 
     ++iteration ;
   }
diff -Naur lammps-19May17/lib/kokkos/example/fenl/fenl.cpp lammps-20Jun17/lib/kokkos/example/fenl/fenl.cpp
--- lammps-19May17/lib/kokkos/example/fenl/fenl.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/fenl/fenl.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -46,7 +46,7 @@
 namespace Example {
 namespace FENL {
 
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
 
 template
 Perf fenl< Kokkos::Threads , Kokkos::Example::BoxElemPart::ElemLinear >(
diff -Naur lammps-19May17/lib/kokkos/example/fenl/fenl.hpp lammps-20Jun17/lib/kokkos/example/fenl/fenl.hpp
--- lammps-19May17/lib/kokkos/example/fenl/fenl.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/example/fenl/fenl.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,7 +44,7 @@
 #ifndef KOKKOS_EXAMPLE_FENL_HPP
 #define KOKKOS_EXAMPLE_FENL_HPP
 
-#include <stdlib.h>
+#include <cstdlib>
 #include <BoxElemPart.hpp>
 #include <WrapMPI.hpp>
 
diff -Naur lammps-19May17/lib/kokkos/example/fenl/fenl_functors.hpp lammps-20Jun17/lib/kokkos/example/fenl/fenl_functors.hpp
--- lammps-19May17/lib/kokkos/example/fenl/fenl_functors.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/example/fenl/fenl_functors.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,7 +44,7 @@
 #ifndef KOKKOS_EXAMPLE_FENLFUNCTORS_HPP
 #define KOKKOS_EXAMPLE_FENLFUNCTORS_HPP
 
-#include <stdio.h>
+#include <cstdio>
 
 #include <iostream>
 #include <fstream>
@@ -340,7 +340,7 @@
     if ( phase == FILL_NODE_SET ) {
       operator()( TagFillNodeSet() , iwork );
     }
-    else */  
+    else */
     if ( phase == FILL_GRAPH_ENTRIES ) {
       fill_graph_entries( iwork );
     }
@@ -378,7 +378,7 @@
   void init( const TagFillNodeSet & , unsigned & update ) const { update = 0 ; }
 
   KOKKOS_INLINE_FUNCTION
-  void join( const TagFillNodeSet & 
+  void join( const TagFillNodeSet &
            , volatile       unsigned & update
            , volatile const unsigned & input ) const { update += input ; }
 
diff -Naur lammps-19May17/lib/kokkos/example/fenl/fenl_impl.hpp lammps-20Jun17/lib/kokkos/example/fenl/fenl_impl.hpp
--- lammps-19May17/lib/kokkos/example/fenl/fenl_impl.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/fenl/fenl_impl.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,7 +44,7 @@
 #ifndef KOKKOS_EXAMPLE_FENL_IMPL_HPP
 #define KOKKOS_EXAMPLE_FENL_IMPL_HPP
 
-#include <math.h>
+#include <cmath>
 
 // Kokkos libraries' headers:
 
@@ -126,8 +126,8 @@
     , zmax( arg_zmax )
     , T_zmin( arg_T_zmin )
     , T_zmax( arg_T_zmax )
-    , a( ( 1.0 / sqrt(T_zmax) - 1.0 / sqrt(T_zmin) ) / ( zmax - zmin ) )
-    , b( 1.0 / sqrt(T_zmin) )
+    , a( ( 1.0 / std::sqrt(T_zmax) - 1.0 / std::sqrt(T_zmin) ) / ( zmax - zmin ) )
+    , b( 1.0 / std::sqrt(T_zmin) )
     , K( 1.0 / ( 6.0 * a * a ) )
     {}
 
@@ -269,7 +269,7 @@
                   << ")" ;
       }
       std::cout << " }" << std::endl ;
-  
+
       std::cout << "Node coord {" ;
       for ( unsigned inode = 0 ; inode < fixture.node_count() ; ++inode ) {
         std::cout << " (" << h_node_coord(inode,0)
diff -Naur lammps-19May17/lib/kokkos/example/fenl/main.cpp lammps-20Jun17/lib/kokkos/example/fenl/main.cpp
--- lammps-19May17/lib/kokkos/example/fenl/main.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/fenl/main.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,12 +1,12 @@
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -35,14 +35,15 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 
-#include <math.h>
-#include <stdio.h>
-#include <stdlib.h>
-#include <strings.h>
+#include <cmath>
+
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
 
 #include <utility>
 #include <string>
@@ -356,7 +357,7 @@
       cmdline[ CMD_USE_FIXTURE_Z ] = 2 ;
     }
 
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
 
     if ( cmdline[ CMD_USE_THREADS ] ) {
 
diff -Naur lammps-19May17/lib/kokkos/example/fixture/BoxElemFixture.hpp lammps-20Jun17/lib/kokkos/example/fixture/BoxElemFixture.hpp
--- lammps-19May17/lib/kokkos/example/fixture/BoxElemFixture.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/example/fixture/BoxElemFixture.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,7 +44,7 @@
 #ifndef KOKKOS_EXAMPLE_BOXELEMFIXTURE_HPP
 #define KOKKOS_EXAMPLE_BOXELEMFIXTURE_HPP
 
-#include <stdio.h>
+#include <cstdio>
 #include <utility>
 
 #include <Kokkos_Core.hpp>
@@ -97,7 +97,7 @@
       const double x = double(grid_x) / double(m_max_x);
       const double y = double(grid_y) / double(m_max_y);
       const double z = double(grid_z) / double(m_max_z);
-    
+
       coord_x = x + x * x * ( x - 1 ) * ( x - 1 ) * m_a ;
       coord_y = y + y * y * ( y - 1 ) * ( y - 1 ) * m_b ;
       coord_z = z + z * z * ( z - 1 ) * ( z - 1 ) * m_c ;
@@ -235,7 +235,7 @@
       m_recv_node     = rhs.m_recv_node ;
       m_send_node     = rhs.m_send_node ;
       m_send_node_id  = rhs.m_send_node_id ;
-     
+
       for ( int i = 0 ; i < ElemNode ; ++i ) {
         m_elem_node_local[i][0] = rhs.m_elem_node_local[i][0] ;
         m_elem_node_local[i][1] = rhs.m_elem_node_local[i][1] ;
@@ -279,7 +279,7 @@
       }
     }
 
-    const size_t nwork = 
+    const size_t nwork =
       std::max( m_recv_node.dimension_0() ,
       std::max( m_send_node.dimension_0() ,
       std::max( m_send_node_id.dimension_0() ,
diff -Naur lammps-19May17/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp lammps-20Jun17/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp
--- lammps-19May17/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -59,7 +59,7 @@
 
 size_t run_threads(unsigned num_ids, unsigned num_find_iterations)
 {
-#ifdef KOKKOS_ENABLE_PTHREAD
+#ifdef KOKKOS_ENABLE_THREADS
   std::cout << "Threads" << std::endl;
   return run_test<Kokkos::Threads>(num_ids,num_find_iterations);
 #else
@@ -131,7 +131,7 @@
   Kokkos::HostSpace::execution_space::finalize();
 #endif
 
-#ifdef KOKKOS_ENABLE_PTHREAD
+#ifdef KOKKOS_ENABLE_THREADS
   Kokkos::Threads::initialize( threads_count );
   num_errors += G2L::run_threads(num_ids,num_find_iterations);
   Kokkos::Threads::finalize();
diff -Naur lammps-19May17/lib/kokkos/example/grow_array/grow_array.hpp lammps-20Jun17/lib/kokkos/example/grow_array/grow_array.hpp
--- lammps-19May17/lib/kokkos/example/grow_array/grow_array.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/grow_array/grow_array.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,7 +44,7 @@
 #ifndef EXAMPLE_GROW_ARRAY
 #define EXAMPLE_GROW_ARRAY
 
-#include <stdlib.h>
+#include <cstdlib>
 
 #include <Kokkos_Core.hpp>
 
diff -Naur lammps-19May17/lib/kokkos/example/grow_array/main.cpp lammps-20Jun17/lib/kokkos/example/grow_array/main.cpp
--- lammps-19May17/lib/kokkos/example/grow_array/main.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/grow_array/main.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -76,7 +76,7 @@
   }
 #endif // defined( KOKKOS_ENABLE_SERIAL )
 
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
   {
     std::cout << "Kokkos::Threads" << std::endl ;
     Kokkos::Threads::initialize( num_threads , use_numa , use_core );
diff -Naur lammps-19May17/lib/kokkos/example/md_skeleton/main.cpp lammps-20Jun17/lib/kokkos/example/md_skeleton/main.cpp
--- lammps-19May17/lib/kokkos/example/md_skeleton/main.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/md_skeleton/main.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -160,7 +160,7 @@
   Kokkos::Cuda::initialize(select_device);
 #elif defined( KOKKOS_ENABLE_OPENMP )
   Kokkos::OpenMP::initialize(teams*num_threads);
-#elif defined( KOKKOS_ENABLE_PTHREAD )
+#elif defined( KOKKOS_ENABLE_THREADS )
   Kokkos::Threads::initialize(teams*num_threads);
 #endif
 
diff -Naur lammps-19May17/lib/kokkos/example/multi_fem/ExplicitFunctors.hpp lammps-20Jun17/lib/kokkos/example/multi_fem/ExplicitFunctors.hpp
--- lammps-19May17/lib/kokkos/example/multi_fem/ExplicitFunctors.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/example/multi_fem/ExplicitFunctors.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,7 +44,7 @@
 #ifndef KOKKOS_EXPLICITFUNCTORS_HPP
 #define KOKKOS_EXPLICITFUNCTORS_HPP
 
-#include <math.h>
+#include <cmath>
 #include <Kokkos_Core.hpp>
 #include <FEMesh.hpp>
 
@@ -461,8 +461,8 @@
 
   const typename Fields::elem_node_ids_type     elem_node_connectivity ;
   const typename Fields::node_coords_type       model_coords ;
-  const typename Fields::geom_state_array_type  displacement ; 
-  const typename Fields::geom_state_array_type  velocity ; 
+  const typename Fields::geom_state_array_type  displacement ;
+  const typename Fields::geom_state_array_type  velocity ;
   const typename Fields::elem_tensor_type       vel_grad ;
   const typename Fields::scalar_type            dt ;
 
@@ -1171,14 +1171,14 @@
                             dot8<Scalar,execution_space>( grad_y , grad_y ) +
                             dot8<Scalar,execution_space>( grad_z , grad_z ) );
 
-    const Scalar dtrial = sqrt(elem_mass(ielem) * aspect / dil);
+    const Scalar dtrial = std::sqrt(elem_mass(ielem) * aspect / dil);
     const Scalar traced = (rot_stretch(ielem, 0) + rot_stretch(ielem, 1) + rot_stretch(ielem, 2));
 
     const Scalar eps = traced < 0 ? (lin_bulk_visc - quad_bulk_visc * traced * dtrial) : lin_bulk_visc ;
 
     const Scalar bulkq = eps * dil * dtrial * traced;
 
-    Scalar cur_time_step = dtrial * ( sqrt( 1.0 + eps * eps) - eps);
+    Scalar cur_time_step = dtrial * ( std::sqrt( 1.0 + eps * eps) - eps);
 
     // force fixed time step if input
 
diff -Naur lammps-19May17/lib/kokkos/example/multi_fem/HexExplicitFunctions.hpp lammps-20Jun17/lib/kokkos/example/multi_fem/HexExplicitFunctions.hpp
--- lammps-19May17/lib/kokkos/example/multi_fem/HexExplicitFunctions.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/example/multi_fem/HexExplicitFunctions.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,7 +44,7 @@
 #ifndef KOKKOS_HEXEXPLICITFUNCTIONS_HPP
 #define KOKKOS_HEXEXPLICITFUNCTIONS_HPP
 
-#include <math.h>
+#include <cmath>
 
 namespace Explicit {
 
diff -Naur lammps-19May17/lib/kokkos/example/multi_fem/Nonlinear.hpp lammps-20Jun17/lib/kokkos/example/multi_fem/Nonlinear.hpp
--- lammps-19May17/lib/kokkos/example/multi_fem/Nonlinear.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/multi_fem/Nonlinear.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -141,8 +141,8 @@
     , zmax( arg_zmax )
     , T_zmin( arg_T_zmin )
     , T_zmax( arg_T_zmax )
-    , a( ( 1.0 / sqrt(T_zmax) - 1.0 / sqrt(T_zmin) ) / ( zmax - zmin ) )
-    , b( 1.0 / sqrt(T_zmin) )
+    , a( ( 1.0 / std::sqrt(T_zmax) - 1.0 / std::sqrt(T_zmin) ) / ( zmax - zmin ) )
+    , b( 1.0 / std::sqrt(T_zmin) )
     , K( 1.0 / ( 6.0 * a * a ) )
     {}
 
diff -Naur lammps-19May17/lib/kokkos/example/multi_fem/NonlinearElement_Cuda.hpp lammps-20Jun17/lib/kokkos/example/multi_fem/NonlinearElement_Cuda.hpp
--- lammps-19May17/lib/kokkos/example/multi_fem/NonlinearElement_Cuda.hpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/example/multi_fem/NonlinearElement_Cuda.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,12 +1,12 @@
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -35,11 +35,11 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 
-#include <stdio.h>
+#include <cstdio>
 
 #include <iostream>
 #include <fstream>
@@ -131,7 +131,7 @@
   , coeff_K(          arg_coeff_K )
   , elem_count(       arg_mesh.elem_node_ids.dimension_0() )
   {
-    const unsigned jInvJ[9][4] = 
+    const unsigned jInvJ[9][4] =
      { { j22 , j33 , j23 , j32 } ,
        { j13 , j32 , j12 , j33 } ,
        { j12 , j23 , j13 , j22 } ,
@@ -164,7 +164,7 @@
 public:
 
   //------------------------------------
-  // Sum among the threadIdx.x 
+  // Sum among the threadIdx.x
 
   template< typename Type >
   __device__ inline static
@@ -320,8 +320,8 @@
 
     sum_x_clear(); // Make sure summation scratch is zero
 
-    // $$ R_i = \int_{\Omega} \nabla \phi_i \cdot (k \nabla T) + \phi_i T^2 d \Omega $$ 
-    // $$ J_{i,j} = \frac{\partial R_i}{\partial T_j} = \int_{\Omega} k \nabla \phi_i \cdot \nabla \phi_j + 2 \phi_i \phi_j T d \Omega $$ 
+    // $$ R_i = \int_{\Omega} \nabla \phi_i \cdot (k \nabla T) + \phi_i T^2 d \Omega $$
+    // $$ J_{i,j} = \frac{\partial R_i}{\partial T_j} = \int_{\Omega} k \nabla \phi_i \cdot \nabla \phi_j + 2 \phi_i \phi_j T d \Omega $$
 
     const unsigned iInt = threadIdx.x ;
 
@@ -354,7 +354,7 @@
 
         for ( unsigned iCol = 0 ; iCol < FunctionCount ; ++iCol ) {
 
-          const float jac_del = 
+          const float jac_del =
             dpsidx_row * work_data->dpsidx[iCol][iInt] +
             dpsidy_row * work_data->dpsidy[iCol][iInt] +
             dpsidz_row * work_data->dpsidz[iCol][iInt] ;
@@ -367,7 +367,7 @@
       }
     }
 
-    __syncthreads(); // All warps finish before refilling shared data 
+    __syncthreads(); // All warps finish before refilling shared data
   }
 
   __device__ inline
diff -Naur lammps-19May17/lib/kokkos/example/multi_fem/ParallelMachine.cpp lammps-20Jun17/lib/kokkos/example/multi_fem/ParallelMachine.cpp
--- lammps-19May17/lib/kokkos/example/multi_fem/ParallelMachine.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/multi_fem/ParallelMachine.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,15 +36,15 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
 #if 0
 
-#include <stdlib.h>
-#include <string.h>
+#include <cstdlib>
+#include <cstring>
 
 #include <ParallelMachine.hpp>
 
@@ -122,7 +122,7 @@
       unsigned team_count       = Kokkos::hwloc::get_available_numa_count();
       unsigned threads_per_team = Kokkos::hwloc::get_available_cores_per_numa() *
                                   Kokkos::hwloc::get_available_threads_per_core();
- 
+
       if ( i + 2 < *argc ) {
         team_count       = atoi( (*argv)[i+1] );
         threads_per_team = atoi( (*argv)[i+2] );
diff -Naur lammps-19May17/lib/kokkos/example/multi_fem/SparseLinearSystem.hpp lammps-20Jun17/lib/kokkos/example/multi_fem/SparseLinearSystem.hpp
--- lammps-19May17/lib/kokkos/example/multi_fem/SparseLinearSystem.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/multi_fem/SparseLinearSystem.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -240,7 +240,7 @@
 
   double old_rdot = dot( count_owned , r , data_map.machine );
 
-  normr     = sqrt( old_rdot );
+  normr     = std::sqrt( old_rdot );
   iteration = 0 ;
 
   Kokkos::Timer wall_clock ;
@@ -262,7 +262,7 @@
 
     /* p = r + beta * p ; */ xpby( count_owned , r , beta , p );
 
-    normr = sqrt( old_rdot = r_dot );
+    normr = std::sqrt( old_rdot = r_dot );
     ++iteration ;
   }
 
diff -Naur lammps-19May17/lib/kokkos/example/multi_fem/TestBoxMeshFixture.hpp lammps-20Jun17/lib/kokkos/example/multi_fem/TestBoxMeshFixture.hpp
--- lammps-19May17/lib/kokkos/example/multi_fem/TestBoxMeshFixture.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/multi_fem/TestBoxMeshFixture.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,7 +44,7 @@
 #ifndef TESTFEMESHBOXFIXTURE_HPP
 #define TESTFEMESHBOXFIXTURE_HPP
 
-#include <stdio.h>
+#include <cstdio>
 #include <iostream>
 #include <stdexcept>
 #include <limits>
diff -Naur lammps-19May17/lib/kokkos/example/sort_array/main.cpp lammps-20Jun17/lib/kokkos/example/sort_array/main.cpp
--- lammps-19May17/lib/kokkos/example/sort_array/main.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/sort_array/main.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,13 +36,13 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
-#include <string.h>
-#include <stdlib.h>
+#include <cstring>
+#include <cstdlib>
 #include <iostream>
 #include <sstream>
 
@@ -53,7 +53,7 @@
 
 int main( int argc , char ** argv )
 {
-#if defined( KOKKOS_ENABLE_CUDA ) || defined( KOKKOS_ENABLE_PTHREAD ) || defined( KOKKOS_ENABLE_OPENMP )
+#if defined( KOKKOS_ENABLE_CUDA ) || defined( KOKKOS_ENABLE_THREADS ) || defined( KOKKOS_ENABLE_OPENMP )
   Kokkos::initialize( argc , argv );
 
   int length_array = 100000 ;
@@ -73,7 +73,7 @@
   }
 #endif
 
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
   if ( Kokkos::Threads::is_initialized() ) {
     std::cout << "Kokkos::Threads" << std::endl ;
     Example::sort_array< Kokkos::Threads >( length_array , length_total_array );
diff -Naur lammps-19May17/lib/kokkos/example/sort_array/sort_array.hpp lammps-20Jun17/lib/kokkos/example/sort_array/sort_array.hpp
--- lammps-19May17/lib/kokkos/example/sort_array/sort_array.hpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/lib/kokkos/example/sort_array/sort_array.hpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -44,7 +44,7 @@
 #ifndef EXAMPLE_SORT_ARRAY
 #define EXAMPLE_SORT_ARRAY
 
-#include <stdlib.h>
+#include <cstdlib>
 #include <algorithm>
 
 #include <Kokkos_Core.hpp>
diff -Naur lammps-19May17/lib/kokkos/example/tutorial/05_simple_atomics/simple_atomics.cpp lammps-20Jun17/lib/kokkos/example/tutorial/05_simple_atomics/simple_atomics.cpp
--- lammps-19May17/lib/kokkos/example/tutorial/05_simple_atomics/simple_atomics.cpp	2016-09-06 17:06:32.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/example/tutorial/05_simple_atomics/simple_atomics.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -82,7 +82,7 @@
     // Test all numbers from 3 to ceiling(sqrt(data(i))), to see if
     // they are factors of data(i).  It's not the most efficient prime
     // test, but it works.
-    const int upper_bound = sqrt(1.0*number)+1;
+    const int upper_bound = std::sqrt(1.0*number)+1;
     bool is_prime = !(number%2 == 0);
     int k = 3;
     while (k < upper_bound && is_prime) {
diff -Naur lammps-19May17/lib/kokkos/generate_makefile.bash lammps-20Jun17/lib/kokkos/generate_makefile.bash
--- lammps-19May17/lib/kokkos/generate_makefile.bash	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/lib/kokkos/generate_makefile.bash	2017-06-15 09:50:15.051966000 -0600
@@ -3,6 +3,8 @@
 KOKKOS_DEVICES=""
 MAKE_J_OPTION="32"
 
+KOKKOS_DO_EXAMPLES="1"
+
 while [[ $# > 0 ]]
 do
   key="$1"
@@ -70,6 +72,9 @@
     --make-j*)
       MAKE_J_OPTION="${key#*=}"
       ;;
+    --no-examples)
+      KOKKOS_DO_EXAMPLES="0"
+      ;;
     --compiler*)
       COMPILER="${key#*=}"
       CNUM=`which ${COMPILER} 2>&1 >/dev/null | grep "no ${COMPILER}" | wc -l`
@@ -85,9 +90,9 @@
       if [ ${CNUM} -eq 0 ]; then
         echo "Invalid compiler by --compiler command: '${COMPILER}'"
         exit
-      fi 
+      fi
       ;;
-      --with-options*)
+    --with-options*)
       KOKKOS_OPT="${key#*=}"
       ;;
     --help)
@@ -164,7 +169,7 @@
 
 if [ "${KOKKOS_PATH}"  = "${PWD}" ] || [ "${KOKKOS_PATH}"  = "${PWD}/" ]; then
   echo "Running generate_makefile.sh in the Kokkos root directory is not allowed"
-  exit 
+  exit
 fi
 
 KOKKOS_SRC_PATH=${KOKKOS_PATH}
@@ -232,7 +237,6 @@
   KOKKOS_INSTALL_PATH=${KOKKOS_TEST_INSTALL_PATH}
 fi
 
-
 mkdir install
 echo "#Makefile to satisfy existens of target kokkos-clean before installing the library" > install/Makefile.kokkos
 echo "kokkos-clean:" >> install/Makefile.kokkos
@@ -360,7 +364,6 @@
 echo "clean:" >> example/tutorial/Makefile
 echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} clean" >> example/tutorial/Makefile
 
-
 if [ ${#KOKKOS_ENABLE_EXAMPLE_ICHOL} -gt 0 ]; then
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/ichol/Makefile
 echo "" >> example/ichol/Makefile
@@ -402,10 +405,12 @@
 echo -e "\tmake -C containers/unit_tests" >> Makefile
 echo -e "\tmake -C containers/performance_tests" >> Makefile
 echo -e "\tmake -C algorithms/unit_tests" >> Makefile
+if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then
 echo -e "\tmake -C example/fixture" >> Makefile
 echo -e "\tmake -C example/feint" >> Makefile
 echo -e "\tmake -C example/fenl" >> Makefile
 echo -e "\tmake -C example/tutorial build" >> Makefile
+fi
 echo "" >> Makefile
 echo "test: build-test" >> Makefile
 echo -e "\tmake -C core/unit_test test" >> Makefile
@@ -413,10 +418,12 @@
 echo -e "\tmake -C containers/unit_tests test" >> Makefile
 echo -e "\tmake -C containers/performance_tests test" >> Makefile
 echo -e "\tmake -C algorithms/unit_tests test" >> Makefile
+if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then
 echo -e "\tmake -C example/fixture test" >> Makefile
 echo -e "\tmake -C example/feint test" >> Makefile
 echo -e "\tmake -C example/fenl test" >> Makefile
 echo -e "\tmake -C example/tutorial test" >> Makefile
+fi
 echo "" >> Makefile
 echo "unit-tests-only:" >> Makefile
 echo -e "\tmake -C core/unit_test test" >> Makefile
@@ -429,9 +436,11 @@
 echo -e "\tmake -C containers/unit_tests clean" >> Makefile
 echo -e "\tmake -C containers/performance_tests clean" >> Makefile
 echo -e "\tmake -C algorithms/unit_tests clean" >> Makefile
+if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then
 echo -e "\tmake -C example/fixture clean" >> Makefile
 echo -e "\tmake -C example/feint clean" >> Makefile
 echo -e "\tmake -C example/fenl clean" >> Makefile
 echo -e "\tmake -C example/tutorial clean" >> Makefile
+fi
 echo -e "\tcd core; \\" >> Makefile
 echo -e "\tmake -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} clean" >> Makefile
diff -Naur lammps-19May17/lib/meam/meam_dens_final.F lammps-20Jun17/lib/meam/meam_dens_final.F
--- lammps-19May17/lib/meam/meam_dens_final.F	2016-04-22 11:51:49.000000000 -0600
+++ lammps-20Jun17/lib/meam/meam_dens_final.F	2017-06-15 11:13:46.229555000 -0600
@@ -98,13 +98,14 @@
           call G_gam(Gamma(i),ibar_meam(elti),
      $         gsmooth_factor,G,errorflag)
           if (errorflag.ne.0) return
+          call get_shpfcn(shp,lattce_meam(elti,elti))
           if (ibar_meam(elti).le.0) then
             Gbar = 1.d0
+            dGbar = 0.d0
           else
-            call get_shpfcn(shp,lattce_meam(elti,elti))
             if (mix_ref_t.eq.1) then
-              gam = (t_ave(1,i)*shpi(1)+t_ave(2,i)*shpi(2)
-     $             +t_ave(3,i)*shpi(3))/(Z*Z)
+              gam = (t_ave(1,i)*shp(1)+t_ave(2,i)*shp(2)
+     $             +t_ave(3,i)*shp(3))/(Z*Z)
             else
               gam = (t1_meam(elti)*shp(1)+t2_meam(elti)*shp(2)
      $             +t3_meam(elti)*shp(3))/(Z*Z)
@@ -119,9 +120,8 @@
               Gbar = 1.d0
               dGbar = 0.d0
             else
-              call get_shpfcn(shpi,lattce_meam(elti,elti))
-              gam = (t_ave(1,i)*shpi(1)+t_ave(2,i)*shpi(2)
-     $             +t_ave(3,i)*shpi(3))/(Z*Z)
+              gam = (t_ave(1,i)*shp(1)+t_ave(2,i)*shp(2)
+     $             +t_ave(3,i)*shp(3))/(Z*Z)
               call dG_gam(gam,ibar_meam(elti),gsmooth_factor,
      $             Gbar,dGbar)
             endif
diff -Naur lammps-19May17/src/Depend.sh lammps-20Jun17/src/Depend.sh
--- lammps-19May17/src/Depend.sh	2017-05-03 08:39:32.000000000 -0600
+++ lammps-20Jun17/src/Depend.sh	2017-06-15 09:50:15.051966000 -0600
@@ -126,4 +126,5 @@
 
 if (test $1 = "USER-REAXC") then
   depend KOKKOS
+  depend USER-OMP
 fi
diff -Naur lammps-19May17/src/GPU/Install.sh lammps-20Jun17/src/GPU/Install.sh
--- lammps-19May17/src/GPU/Install.sh	2016-08-27 17:09:15.000000000 -0600
+++ lammps-20Jun17/src/GPU/Install.sh	2017-06-15 09:50:15.051966000 -0600
@@ -113,6 +113,8 @@
 action pair_soft_gpu.h
 action pair_sw_gpu.cpp pair_sw.cpp
 action pair_sw_gpu.h pair_sw.h
+action pair_vashishta_gpu.cpp pair_vashishta.cpp
+action pair_vashishta_gpu.h pair_vashishta.h
 action pair_table_gpu.cpp pair_table.cpp
 action pair_table_gpu.h pair_table.cpp
 action pair_tersoff_gpu.cpp pair_tersoff.cpp
diff -Naur lammps-19May17/src/GPU/pair_vashishta_gpu.cpp lammps-20Jun17/src/GPU/pair_vashishta_gpu.cpp
--- lammps-19May17/src/GPU/pair_vashishta_gpu.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/GPU/pair_vashishta_gpu.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,258 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Anders Hafreager (UiO)
+------------------------------------------------------------------------- */
+#include <limits>
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_vashishta_gpu.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "comm.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "error.h"
+#include "domain.h"
+#include "gpu_extra.h"
+
+using namespace LAMMPS_NS;
+
+// External functions from cuda library for atom decomposition
+
+int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors,
+                const double cell_size, int &gpu_mode, FILE *screen,
+                int* host_map, const int nelements, int*** host_elem2param, const int nparams,
+                const double* cutsq, const double* r0,
+                const double* gamma, const double* eta,
+                const double* lam1inv, const double* lam4inv,
+                const double* zizj, const double* mbigd,
+                const double* dvrc, const double* big6w, 
+                const double* heta, const double* bigh,
+                const double* bigw, const double* c0,
+                const double* costheta, const double* bigb,
+                const double* big2b, const double* bigc);
+void vashishta_gpu_clear();
+int ** vashishta_gpu_compute_n(const int ago, const int inum,
+                        const int nall, double **host_x, int *host_type,
+                        double *sublo, double *subhi, tagint *tag, int **nspecial,
+                        tagint **special, const bool eflag, const bool vflag,
+                        const bool eatom, const bool vatom, int &host_start,
+                        int **ilist, int **jnum,
+                        const double cpu_time, bool &success);
+void vashishta_gpu_compute(const int ago, const int nloc, const int nall, const int ln,
+                    double **host_x, int *host_type, int *ilist, int *numj,
+                    int **firstneigh, const bool eflag, const bool vflag,
+                    const bool eatom, const bool vatom, int &host_start,
+                    const double cpu_time, bool &success);
+double vashishta_gpu_bytes();
+extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
+                             double **vatom, double *virial, double &ecoul);
+
+/* ---------------------------------------------------------------------- */
+
+PairVashishtaGPU::PairVashishtaGPU(LAMMPS *lmp) : PairVashishta(lmp), gpu_mode(GPU_FORCE)
+{
+  cpu_time = 0.0;
+  reinitflag = 0;
+  gpu_allocated = false;
+  GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
+
+  cutghost = NULL;
+  ghostneigh = 1;
+}
+
+/* ----------------------------------------------------------------------
+   check if allocated, since class can be destructed when incomplete
+------------------------------------------------------------------------- */
+
+PairVashishtaGPU::~PairVashishtaGPU()
+{
+  vashishta_gpu_clear();
+  if (allocated)
+    memory->destroy(cutghost);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairVashishtaGPU::compute(int eflag, int vflag)
+{
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  int nall = atom->nlocal + atom->nghost;
+  int inum, host_start;
+
+  bool success = true;
+  int *ilist, *numneigh, **firstneigh;
+  if (gpu_mode != GPU_FORCE) {
+    inum = atom->nlocal;
+    firstneigh = vashishta_gpu_compute_n(neighbor->ago, inum, nall,
+                                   atom->x, atom->type, domain->sublo,
+                                   domain->subhi, atom->tag, atom->nspecial,
+                                   atom->special, eflag, vflag, eflag_atom,
+                                   vflag_atom, host_start,
+                                   &ilist, &numneigh, cpu_time, success);
+  } else {
+    inum = list->inum;
+    ilist = list->ilist;
+    numneigh = list->numneigh;
+    firstneigh = list->firstneigh;
+
+    vashishta_gpu_compute(neighbor->ago, inum, nall, inum+list->gnum,
+                   atom->x, atom->type, ilist, numneigh, firstneigh, eflag,
+                   vflag, eflag_atom, vflag_atom, host_start, cpu_time,
+                   success);
+  }
+  if (!success)
+    error->one(FLERR,"Insufficient memory on accelerator");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairVashishtaGPU::allocate()
+{
+  if(!allocated) {
+    PairVashishta::allocate();
+  }
+  int n = atom->ntypes;
+  
+  memory->create(cutghost,n+1,n+1,"pair:cutghost");
+  gpu_allocated = true;
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairVashishtaGPU::init_style()
+{
+  double cell_size = cutmax + neighbor->skin;
+
+  if (atom->tag_enable == 0)
+    error->all(FLERR,"Pair style vashishta/gpu requires atom IDs");
+  if (force->newton_pair != 0)
+    error->all(FLERR,"Pair style vashishta/gpu requires newton pair off");
+
+  double *cutsq, *r0, *r0eps, *gamma, *eta;
+  double *lam1inv, *lam4inv, *zizj, *mbigd;
+  double *dvrc, *big6w, *heta, *bigh;
+  double *bigw, *c0, *costheta, *bigb;
+  double *big2b, *bigc;
+
+  cutsq = r0 = gamma = eta = NULL;
+  lam1inv = lam4inv = zizj = mbigd = NULL;
+  dvrc = big6w = heta = bigh = NULL;
+  bigw = c0 = costheta = bigb = NULL;
+  big2b = bigc = NULL;
+  
+  memory->create(cutsq,nparams,"pair:cutsq");
+  memory->create(r0,nparams,"pair:r0");
+  memory->create(gamma,nparams,"pair:gamma");
+  memory->create(eta,nparams,"pair:eta");
+  memory->create(lam1inv,nparams,"pair:lam1inv");
+  memory->create(lam4inv,nparams,"pair:lam4inv");
+  memory->create(zizj,nparams,"pair:zizj");
+  memory->create(mbigd,nparams,"pair:mbigd");
+  memory->create(dvrc,nparams,"pair:dvrc");
+  memory->create(big6w,nparams,"pair:big6w");
+  memory->create(heta,nparams,"pair:heta");
+  memory->create(bigh,nparams,"pair:bigh");
+  memory->create(bigw,nparams,"pair:bigw");
+  memory->create(c0,nparams,"pair:c0");
+  memory->create(costheta,nparams,"pair:costheta");
+  memory->create(bigb,nparams,"pair:bigb");
+  memory->create(big2b,nparams,"pair:big2b");
+  memory->create(bigc,nparams,"pair:bigc");
+
+  for (int i = 0; i < nparams; i++) {
+    cutsq[i] = params[i].cutsq;
+    r0[i] = params[i].r0;
+    gamma[i] = params[i].gamma;
+    eta[i] = params[i].eta;
+    lam1inv[i] = params[i].lam1inv;
+    lam4inv[i] = params[i].lam4inv;
+    zizj[i] = params[i].zizj;
+    mbigd[i] = params[i].mbigd;
+    dvrc[i] = params[i].dvrc;
+    big6w[i] = params[i].big6w;
+    heta[i] = params[i].heta;
+    bigh[i] = params[i].bigh;
+    bigw[i] = params[i].bigw;
+    c0[i] = params[i].c0;
+    costheta[i] = params[i].costheta;
+    bigb[i] = params[i].bigb;
+    big2b[i] = params[i].big2b;
+    bigc[i] = params[i].bigc;
+  }
+  int success = vashishta_gpu_init(atom->ntypes+1, atom->nlocal, atom->nlocal+atom->nghost, 500,
+                            cell_size, gpu_mode, screen, map, nelements,
+                            elem2param, nparams, cutsq, r0, gamma, eta, lam1inv, 
+                            lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw, 
+                            c0, costheta, bigb, big2b, bigc);
+  memory->destroy(cutsq);
+  memory->destroy(r0);
+  memory->destroy(gamma);
+  memory->destroy(eta);
+  memory->destroy(lam1inv);
+  memory->destroy(lam4inv);
+  memory->destroy(zizj);
+  memory->destroy(mbigd);
+  memory->destroy(dvrc);
+  memory->destroy(big6w);
+  memory->destroy(heta);
+  memory->destroy(bigh);
+  memory->destroy(bigw);
+  memory->destroy(c0);
+  memory->destroy(costheta);
+  memory->destroy(bigb);
+  memory->destroy(big2b);
+  memory->destroy(bigc);
+
+  GPU_EXTRA::check_flag(success,error,world);
+
+  if (gpu_mode == GPU_FORCE) {
+    int irequest = neighbor->request(this,instance_me);
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->ghost = 1;
+  }
+
+  if (comm->cutghostuser < (2.0*cutmax + neighbor->skin) )
+    comm->cutghostuser=2.0*cutmax + neighbor->skin;
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairVashishtaGPU::init_one(int i, int j)
+{
+  if(!gpu_allocated) {
+    allocate();
+  }
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  cutghost[i][j] = cutmax;
+  cutghost[j][i] = cutmax;
+
+  return cutmax;
+}
+
diff -Naur lammps-19May17/src/GPU/pair_vashishta_gpu.h lammps-20Jun17/src/GPU/pair_vashishta_gpu.h
--- lammps-19May17/src/GPU/pair_vashishta_gpu.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/GPU/pair_vashishta_gpu.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,69 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(vashishta/gpu,PairVashishtaGPU)
+
+#else
+
+#ifndef LMP_PAIR_VASHISHTA_GPU_H
+#define LMP_PAIR_VASHISHTA_GPU_H
+
+#include "pair_vashishta.h"
+
+namespace LAMMPS_NS {
+
+class PairVashishtaGPU : public PairVashishta {
+ public:
+  PairVashishtaGPU(class LAMMPS *);
+  ~PairVashishtaGPU();
+  void compute(int, int);
+  double init_one(int, int);
+  void init_style();
+
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
+
+ protected:
+  void allocate();
+  int gpu_allocated;
+  int gpu_mode;
+  double cpu_time;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Insufficient memory on accelerator
+
+There is insufficient memory on one of the devices specified for the gpu
+package
+
+E: Pair style vashishta/gpu requires atom IDs
+
+This is a requirement to use this potential.
+
+E: Pair style vashishta/gpu requires newton pair off
+
+See the newton command.  This is a restriction to use this potential.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+*/
diff -Naur lammps-19May17/src/GRANULAR/pair_gran_hooke_history.cpp lammps-20Jun17/src/GRANULAR/pair_gran_hooke_history.cpp
--- lammps-19May17/src/GRANULAR/pair_gran_hooke_history.cpp	2017-02-13 15:01:06.000000000 -0700
+++ lammps-20Jun17/src/GRANULAR/pair_gran_hooke_history.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -424,7 +424,7 @@
     fixarg[1] = (char *) "all";
     fixarg[2] = (char *) "SHEAR_HISTORY";
     fixarg[3] = dnumstr;
-    modify->add_fix(4,fixarg,1);
+    modify->add_fix(4,fixarg);
     delete [] fixarg;
     fix_history = (FixShearHistory *) modify->fix[modify->nfix-1];
     fix_history->pair = this;
diff -Naur lammps-19May17/src/KOKKOS/angle_charmm_kokkos.cpp lammps-20Jun17/src/KOKKOS/angle_charmm_kokkos.cpp
--- lammps-19May17/src/KOKKOS/angle_charmm_kokkos.cpp	2017-03-10 14:51:50.000000000 -0700
+++ lammps-20Jun17/src/KOKKOS/angle_charmm_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -111,7 +111,6 @@
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleCharmmCompute<0,0> >(0,nanglelist),*this);
     }
   }
-  DeviceType::fence();
 
   if (eflag_global) energy += ev.evdwl;
   if (vflag_global) {
diff -Naur lammps-19May17/src/KOKKOS/bond_class2_kokkos.cpp lammps-20Jun17/src/KOKKOS/bond_class2_kokkos.cpp
--- lammps-19May17/src/KOKKOS/bond_class2_kokkos.cpp	2017-03-10 14:51:50.000000000 -0700
+++ lammps-20Jun17/src/KOKKOS/bond_class2_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -110,7 +110,6 @@
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagBondClass2Compute<0,0> >(0,nbondlist),*this);
     }
   }
-  //DeviceType::fence();
 
   if (eflag_global) energy += ev.evdwl;
   if (vflag_global) {
diff -Naur lammps-19May17/src/KOKKOS/bond_fene_kokkos.cpp lammps-20Jun17/src/KOKKOS/bond_fene_kokkos.cpp
--- lammps-19May17/src/KOKKOS/bond_fene_kokkos.cpp	2017-03-10 14:51:50.000000000 -0700
+++ lammps-20Jun17/src/KOKKOS/bond_fene_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -125,7 +125,6 @@
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagBondFENECompute<0,0> >(0,nbondlist),*this);
     }
   }
-  DeviceType::fence();
 
   k_warning_flag.template modify<DeviceType>();
   k_warning_flag.template sync<LMPHostType>();
diff -Naur lammps-19May17/src/KOKKOS/bond_harmonic_kokkos.cpp lammps-20Jun17/src/KOKKOS/bond_harmonic_kokkos.cpp
--- lammps-19May17/src/KOKKOS/bond_harmonic_kokkos.cpp	2017-03-10 14:51:50.000000000 -0700
+++ lammps-20Jun17/src/KOKKOS/bond_harmonic_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -111,7 +111,6 @@
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagBondHarmonicCompute<0,0> >(0,nbondlist),*this);
     }
   }
-  //DeviceType::fence();
 
   if (eflag_global) energy += ev.evdwl;
   if (vflag_global) {
diff -Naur lammps-19May17/src/KOKKOS/compute_temp_kokkos.cpp lammps-20Jun17/src/KOKKOS/compute_temp_kokkos.cpp
--- lammps-19May17/src/KOKKOS/compute_temp_kokkos.cpp	2016-03-18 08:50:28.000000000 -0600
+++ lammps-20Jun17/src/KOKKOS/compute_temp_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -63,7 +63,6 @@
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempScalar<1> >(0,nlocal),*this,t_kk);
   else
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempScalar<0> >(0,nlocal),*this,t_kk);
-  DeviceType::fence();
   copymode = 0;
 
   t = t_kk.t0; // could make this more efficient
@@ -118,7 +117,6 @@
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempVector<1> >(0,nlocal),*this,t_kk);
   else
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempVector<0> >(0,nlocal),*this,t_kk);
-  DeviceType::fence();
   copymode = 0;
 
   t[0] = t_kk.t0;
diff -Naur lammps-19May17/src/KOKKOS/dihedral_charmm_kokkos.cpp lammps-20Jun17/src/KOKKOS/dihedral_charmm_kokkos.cpp
--- lammps-19May17/src/KOKKOS/dihedral_charmm_kokkos.cpp	2017-03-10 14:51:50.000000000 -0700
+++ lammps-20Jun17/src/KOKKOS/dihedral_charmm_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -132,7 +132,6 @@
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralCharmmCompute<0,0> >(0,ndihedrallist),*this);
     }
   }
-  DeviceType::fence();
 
   // error check
 
diff -Naur lammps-19May17/src/KOKKOS/dihedral_class2_kokkos.cpp lammps-20Jun17/src/KOKKOS/dihedral_class2_kokkos.cpp
--- lammps-19May17/src/KOKKOS/dihedral_class2_kokkos.cpp	2017-03-10 14:51:50.000000000 -0700
+++ lammps-20Jun17/src/KOKKOS/dihedral_class2_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -159,7 +159,6 @@
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralClass2Compute<0,0> >(0,ndihedrallist),*this);
     }
   }
-  DeviceType::fence();
 
   // error check
 
diff -Naur lammps-19May17/src/KOKKOS/dihedral_opls_kokkos.cpp lammps-20Jun17/src/KOKKOS/dihedral_opls_kokkos.cpp
--- lammps-19May17/src/KOKKOS/dihedral_opls_kokkos.cpp	2017-03-10 14:51:50.000000000 -0700
+++ lammps-20Jun17/src/KOKKOS/dihedral_opls_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -121,7 +121,6 @@
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralOPLSCompute<0,0> >(0,ndihedrallist),*this);
     }
   }
-  DeviceType::fence();
 
   // error check
 
diff -Naur lammps-19May17/src/KOKKOS/fix_langevin_kokkos.cpp lammps-20Jun17/src/KOKKOS/fix_langevin_kokkos.cpp
--- lammps-19May17/src/KOKKOS/fix_langevin_kokkos.cpp	2017-01-26 13:54:58.000000000 -0700
+++ lammps-20Jun17/src/KOKKOS/fix_langevin_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -506,7 +506,6 @@
               Kokkos::parallel_for(nlocal,post_functor);
             }
 
-  DeviceType::fence();
 
   if(tbiasflag == BIAS){
     atomKK->sync(temperature->execution_space,temperature->datamask_read);
@@ -531,7 +530,6 @@
     // set total force zero in parallel on the device
     FixLangevinKokkosZeroForceFunctor<DeviceType> zero_functor(this);
     Kokkos::parallel_for(nlocal,zero_functor);
-    DeviceType::fence();
   }
   // f is modified by both post_force and zero_force functors
   atomKK->modified(execution_space,datamask_modify);
@@ -726,7 +724,6 @@
     k_flangevin.template sync<DeviceType>();
     FixLangevinKokkosTallyEnergyFunctor<DeviceType> scalar_functor(this);
     Kokkos::parallel_reduce(nlocal,scalar_functor,energy_onestep);
-    DeviceType::fence();
     energy = 0.5*energy_onestep*update->dt;
   }
 
@@ -770,7 +767,6 @@
   k_flangevin.template sync<DeviceType>();
   FixLangevinKokkosTallyEnergyFunctor<DeviceType> tally_functor(this);
   Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep);
-  DeviceType::fence();
 
   energy += energy_onestep*update->dt;
 }
diff -Naur lammps-19May17/src/KOKKOS/fix_nh_kokkos.cpp lammps-20Jun17/src/KOKKOS/fix_nh_kokkos.cpp
--- lammps-19May17/src/KOKKOS/fix_nh_kokkos.cpp	2016-10-06 13:48:28.000000000 -0600
+++ lammps-20Jun17/src/KOKKOS/fix_nh_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -495,7 +495,6 @@
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nh_v_press<1> >(0,nlocal),*this);
   else
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nh_v_press<0> >(0,nlocal),*this);
-  DeviceType::fence();
   copymode = 0;
 
   atomKK->modified(execution_space,V_MASK);
@@ -550,7 +549,6 @@
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nve_v<1> >(0,nlocal),*this);
   else
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nve_v<0> >(0,nlocal),*this);
-  DeviceType::fence();
   copymode = 0;
 }
 
@@ -595,7 +593,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nve_x>(0,nlocal),*this);
-  DeviceType::fence();
   copymode = 0;
 }
 
@@ -631,7 +628,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nh_v_temp>(0,nlocal),*this);
-  DeviceType::fence();
   copymode = 0;
 
   atomKK->modified(execution_space,V_MASK);
diff -Naur lammps-19May17/src/KOKKOS/fix_nve_kokkos.cpp lammps-20Jun17/src/KOKKOS/fix_nve_kokkos.cpp
--- lammps-19May17/src/KOKKOS/fix_nve_kokkos.cpp	2016-10-06 13:48:28.000000000 -0600
+++ lammps-20Jun17/src/KOKKOS/fix_nve_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -76,7 +76,6 @@
     FixNVEKokkosInitialIntegrateFunctor<DeviceType,0> functor(this);
     Kokkos::parallel_for(nlocal,functor);
   }
-  DeviceType::fence();
 }
 
 template<class DeviceType>
@@ -133,7 +132,6 @@
     FixNVEKokkosFinalIntegrateFunctor<DeviceType,0> functor(this);
     Kokkos::parallel_for(nlocal,functor);
   }
-  DeviceType::fence();
 
   // debug
   //atomKK->sync(Host,datamask_read);
diff -Naur lammps-19May17/src/KOKKOS/fix_qeq_reax_kokkos.cpp lammps-20Jun17/src/KOKKOS/fix_qeq_reax_kokkos.cpp
--- lammps-19May17/src/KOKKOS/fix_qeq_reax_kokkos.cpp	2017-05-04 14:10:25.000000000 -0600
+++ lammps-20Jun17/src/KOKKOS/fix_qeq_reax_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -234,12 +234,10 @@
   // compute_H
   FixQEqReaxKokkosComputeHFunctor<DeviceType> computeH_functor(this);
   Kokkos::parallel_scan(inum,computeH_functor);
-  DeviceType::fence();
 
   // init_matvec
   FixQEqReaxKokkosMatVecFunctor<DeviceType> matvec_functor(this);
   Kokkos::parallel_for(inum,matvec_functor);
-  DeviceType::fence();
 
   // comm->forward_comm_fix(this); //Dist_vector( s );
   pack_flag = 2;
@@ -259,15 +257,12 @@
 
   // 1st cg solve over b_s, s
   cg_solve1();
-  DeviceType::fence();
 
   // 2nd cg solve over b_t, t
   cg_solve2();
-  DeviceType::fence();
 
   // calculate_Q();
   calculate_q();
-  DeviceType::fence();
 
   copymode = 0;
 
@@ -354,7 +349,6 @@
   const int ignum = atom->nlocal + atom->nghost;
   FixQEqReaxKokkosZeroFunctor<DeviceType> zero_functor(this);
   Kokkos::parallel_for(ignum,zero_functor);
-  DeviceType::fence();
 
 }
 /* ---------------------------------------------------------------------- */
@@ -499,10 +493,8 @@
   // sparse_matvec( &H, x, q );
   FixQEqReaxKokkosSparse12Functor<DeviceType> sparse12_functor(this);
   Kokkos::parallel_for(inum,sparse12_functor);
-  DeviceType::fence();
   if (neighflag != FULL) {
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
-    DeviceType::fence();
     if (neighflag == HALF) {
       FixQEqReaxKokkosSparse13Functor<DeviceType,HALF> sparse13_functor(this);
       Kokkos::parallel_for(inum,sparse13_functor);
@@ -513,7 +505,6 @@
   } else {
     Kokkos::parallel_for(Kokkos::TeamPolicy <DeviceType, TagSparseMatvec1> (inum, teamsize), *this);
   }
-  DeviceType::fence();
 
   if (neighflag != FULL) {
     k_o.template modify<DeviceType>();
@@ -529,21 +520,17 @@
   F_FLOAT my_norm = 0.0;
   FixQEqReaxKokkosNorm1Functor<DeviceType> norm1_functor(this);
   Kokkos::parallel_reduce(inum,norm1_functor,my_norm);
-  DeviceType::fence();
   F_FLOAT norm_sqr = 0.0;
   MPI_Allreduce( &my_norm, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
   b_norm = sqrt(norm_sqr);
-  DeviceType::fence();
 
   // sig_new = parallel_dot( r, d, nn);
   F_FLOAT my_dot = 0.0;
   FixQEqReaxKokkosDot1Functor<DeviceType> dot1_functor(this);
   Kokkos::parallel_reduce(inum,dot1_functor,my_dot);
-  DeviceType::fence();
   F_FLOAT dot_sqr = 0.0;
   MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
   F_FLOAT sig_new = dot_sqr;
-  DeviceType::fence();
 
   int loop;
   const int loopmax = 200;
@@ -560,10 +547,8 @@
     // sparse_matvec( &H, d, q );
     FixQEqReaxKokkosSparse22Functor<DeviceType> sparse22_functor(this);
     Kokkos::parallel_for(inum,sparse22_functor);
-    DeviceType::fence();
     if (neighflag != FULL) {
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
-      DeviceType::fence();
       if (neighflag == HALF) {
         FixQEqReaxKokkosSparse23Functor<DeviceType,HALF> sparse23_functor(this);
         Kokkos::parallel_for(inum,sparse23_functor);
@@ -574,7 +559,6 @@
     } else {
       Kokkos::parallel_for(Kokkos::TeamPolicy <DeviceType, TagSparseMatvec2> (inum, teamsize), *this);
     }
-    DeviceType::fence();
 
 
     if (neighflag != FULL) {
@@ -589,7 +573,6 @@
     my_dot = dot_sqr = 0.0;
     FixQEqReaxKokkosDot2Functor<DeviceType> dot2_functor(this);
     Kokkos::parallel_reduce(inum,dot2_functor,my_dot);
-    DeviceType::fence();
     MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
     tmp = dot_sqr;
 
@@ -602,12 +585,10 @@
     my_dot = dot_sqr = 0.0;
     FixQEqReaxKokkosPrecon1Functor<DeviceType> precon1_functor(this);
     Kokkos::parallel_for(inum,precon1_functor);
-    DeviceType::fence();
     // preconditioning: p[j] = r[j] * Hdia_inv[j];
     // sig_new = parallel_dot( r, p, nn);
     FixQEqReaxKokkosPreconFunctor<DeviceType> precon_functor(this);
     Kokkos::parallel_reduce(inum,precon_functor,my_dot);
-    DeviceType::fence();
     MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
     sig_new = dot_sqr;
 
@@ -616,7 +597,6 @@
     // vector_sum( d, 1., p, beta, d, nn );
     FixQEqReaxKokkosVecSum2Functor<DeviceType> vecsum2_functor(this);
     Kokkos::parallel_for(inum,vecsum2_functor);
-    DeviceType::fence();
   }
 
   if (loop >= loopmax && comm->me == 0) {
@@ -644,10 +624,8 @@
   // sparse_matvec( &H, x, q );
   FixQEqReaxKokkosSparse32Functor<DeviceType> sparse32_functor(this);
   Kokkos::parallel_for(inum,sparse32_functor);
-  DeviceType::fence();
   if (neighflag != FULL) {
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
-    DeviceType::fence();
     if (neighflag == HALF) {
       FixQEqReaxKokkosSparse33Functor<DeviceType,HALF> sparse33_functor(this);
       Kokkos::parallel_for(inum,sparse33_functor);
@@ -658,7 +636,6 @@
   } else {
     Kokkos::parallel_for(Kokkos::TeamPolicy <DeviceType, TagSparseMatvec3> (inum, teamsize), *this);
   }
-  DeviceType::fence();
 
   if (neighflag != FULL) {
     k_o.template modify<DeviceType>();
@@ -674,21 +651,17 @@
   F_FLOAT my_norm = 0.0;
   FixQEqReaxKokkosNorm2Functor<DeviceType> norm2_functor(this);
   Kokkos::parallel_reduce(inum,norm2_functor,my_norm);
-  DeviceType::fence();
   F_FLOAT norm_sqr = 0.0;
   MPI_Allreduce( &my_norm, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
   b_norm = sqrt(norm_sqr);
-  DeviceType::fence();
 
   // sig_new = parallel_dot( r, d, nn);
   F_FLOAT my_dot = 0.0;
   FixQEqReaxKokkosDot1Functor<DeviceType> dot1_functor(this);
   Kokkos::parallel_reduce(inum,dot1_functor,my_dot);
-  DeviceType::fence();
   F_FLOAT dot_sqr = 0.0;
   MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
   F_FLOAT sig_new = dot_sqr;
-  DeviceType::fence();
 
   int loop;
   const int loopmax = 200;
@@ -705,10 +678,8 @@
     // sparse_matvec( &H, d, q );
     FixQEqReaxKokkosSparse22Functor<DeviceType> sparse22_functor(this);
     Kokkos::parallel_for(inum,sparse22_functor);
-    DeviceType::fence();
     if (neighflag != FULL) {
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
-      DeviceType::fence();
       if (neighflag == HALF) {
         FixQEqReaxKokkosSparse23Functor<DeviceType,HALF> sparse23_functor(this);
         Kokkos::parallel_for(inum,sparse23_functor);
@@ -719,7 +690,6 @@
     } else {
       Kokkos::parallel_for(Kokkos::TeamPolicy <DeviceType, TagSparseMatvec2> (inum, teamsize), *this);
     }
-    DeviceType::fence();
 
     if (neighflag != FULL) {
       k_o.template modify<DeviceType>();
@@ -733,10 +703,8 @@
     my_dot = dot_sqr = 0.0;
     FixQEqReaxKokkosDot2Functor<DeviceType> dot2_functor(this);
     Kokkos::parallel_reduce(inum,dot2_functor,my_dot);
-    DeviceType::fence();
     MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
     tmp = dot_sqr;
-    DeviceType::fence();
 
     alpha = sig_new / tmp;
 
@@ -747,12 +715,10 @@
     my_dot = dot_sqr = 0.0;
     FixQEqReaxKokkosPrecon2Functor<DeviceType> precon2_functor(this);
     Kokkos::parallel_for(inum,precon2_functor);
-    DeviceType::fence();
     // preconditioning: p[j] = r[j] * Hdia_inv[j];
     // sig_new = parallel_dot( r, p, nn);
     FixQEqReaxKokkosPreconFunctor<DeviceType> precon_functor(this);
     Kokkos::parallel_reduce(inum,precon_functor,my_dot);
-    DeviceType::fence();
     MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
     sig_new = dot_sqr;
 
@@ -761,7 +727,6 @@
     // vector_sum( d, 1., p, beta, d, nn );
     FixQEqReaxKokkosVecSum2Functor<DeviceType> vecsum2_functor(this);
     Kokkos::parallel_for(inum,vecsum2_functor);
-    DeviceType::fence();
   }
 
   if (loop >= loopmax && comm->me == 0) {
@@ -786,7 +751,6 @@
   sum = sum_all = 0.0;
   FixQEqReaxKokkosVecAcc1Functor<DeviceType> vecacc1_functor(this);
   Kokkos::parallel_reduce(inum,vecacc1_functor,sum);
-  DeviceType::fence();
   MPI_Allreduce(&sum, &sum_all, 1, MPI_DOUBLE, MPI_SUM, world );
   const F_FLOAT s_sum = sum_all;
 
@@ -794,7 +758,6 @@
   sum = sum_all = 0.0;
   FixQEqReaxKokkosVecAcc2Functor<DeviceType> vecacc2_functor(this);
   Kokkos::parallel_reduce(inum,vecacc2_functor,sum);
-  DeviceType::fence();
   MPI_Allreduce(&sum, &sum_all, 1, MPI_DOUBLE, MPI_SUM, world );
   const F_FLOAT t_sum = sum_all;
 
@@ -804,7 +767,6 @@
   // q[i] = s[i] - u * t[i];
   FixQEqReaxKokkosCalculateQFunctor<DeviceType> calculateQ_functor(this);
   Kokkos::parallel_for(inum,calculateQ_functor);
-  DeviceType::fence();
 
   pack_flag = 4;
   //comm->forward_comm_fix( this ); //Dist_vector( atom->q );
diff -Naur lammps-19May17/src/KOKKOS/fix_reaxc_species_kokkos.cpp lammps-20Jun17/src/KOKKOS/fix_reaxc_species_kokkos.cpp
--- lammps-19May17/src/KOKKOS/fix_reaxc_species_kokkos.cpp	2017-05-04 14:41:38.000000000 -0600
+++ lammps-20Jun17/src/KOKKOS/fix_reaxc_species_kokkos.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -48,7 +48,7 @@
 {
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
-  
+
   // NOTE: Could improve performance if a Kokkos version of ComputeSpecAtom is added
 
   datamask_read = X_MASK | V_MASK | Q_MASK | MASK_MASK;
@@ -116,35 +116,30 @@
       done = 1;
 
       for (ii = 0; ii < inum; ii++) {
-      	i = ilist[ii];
-      	if (!(mask[i] & groupbit)) continue;
+        i = ilist[ii];
+        if (!(mask[i] & groupbit)) continue;
 
-      	itype = atom->type[i];
+        itype = atom->type[i];
 
         for (jj = 0; jj < MAXSPECBOND; jj++) {
-      	  j = reaxc->tmpid[i][jj];
+          j = reaxc->tmpid[i][jj];
 
-      	  if (j < i) continue;
-      	  if (!(mask[j] & groupbit)) continue;
+          if ((j == 0) && (j < i)) continue;
+          if (!(mask[j] & groupbit)) continue;
 
-      	  if (clusterID[i] == clusterID[j] && PBCconnected[i] == PBCconnected[j]
-	    && x0[i].x == x0[j].x && x0[i].y == x0[j].y && x0[i].z == x0[j].z) continue;
+          if (clusterID[i] == clusterID[j]
+            && x0[i].x == x0[j].x && x0[i].y == x0[j].y && x0[i].z == x0[j].z) continue;
 
           jtype = atom->type[j];
-      	  bo_cut = BOCut[itype][jtype];
-      	  bo_tmp = spec_atom[i][jj+7];
+          bo_cut = BOCut[itype][jtype];
+          bo_tmp = spec_atom[i][jj+7];
 
-      	  if (bo_tmp > bo_cut) {
+          if (bo_tmp > bo_cut) {
             clusterID[i] = clusterID[j] = MIN(clusterID[i], clusterID[j]);
-            PBCconnected[i] = PBCconnected[j] = MAX(PBCconnected[i], PBCconnected[j]);
             x0[i] = x0[j] = chAnchor(x0[i], x0[j]);
-            if ((fabs(spec_atom[i][1] - spec_atom[j][1]) > reaxc->control->bond_cut)
-             || (fabs(spec_atom[i][2] - spec_atom[j][2]) > reaxc->control->bond_cut)
-             || (fabs(spec_atom[i][3] - spec_atom[j][3]) > reaxc->control->bond_cut))
-              PBCconnected[i] = PBCconnected[j] = 1;
-      	    done = 0;
-      	  }
-      	}
+            done = 0;
+          }
+        }
       }
       if (!done) change = 1;
       if (done) break;
diff -Naur lammps-19May17/src/KOKKOS/fix_setforce_kokkos.cpp lammps-20Jun17/src/KOKKOS/fix_setforce_kokkos.cpp
--- lammps-19May17/src/KOKKOS/fix_setforce_kokkos.cpp	2016-10-06 13:48:28.000000000 -0600
+++ lammps-20Jun17/src/KOKKOS/fix_setforce_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -108,7 +108,6 @@
   if (varflag == CONSTANT) {
     copymode = 1;
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixSetForceConstant>(0,nlocal),*this,foriginal_kk);
-    DeviceType::fence();
     copymode = 0;
 
   // variable force, wrap with clear/add
@@ -138,7 +137,6 @@
 
     copymode = 1;
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixSetForceNonConstant>(0,nlocal),*this,foriginal_kk);
-    DeviceType::fence();
     copymode = 0;
   }
 
diff -Naur lammps-19May17/src/KOKKOS/fix_wall_reflect_kokkos.cpp lammps-20Jun17/src/KOKKOS/fix_wall_reflect_kokkos.cpp
--- lammps-19May17/src/KOKKOS/fix_wall_reflect_kokkos.cpp	2016-10-06 13:48:28.000000000 -0600
+++ lammps-20Jun17/src/KOKKOS/fix_wall_reflect_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -79,7 +79,6 @@
 
     copymode = 1;
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixWallReflectPostIntegrate>(0,nlocal),*this);
-    DeviceType::fence();
     copymode = 0;
   }
 
diff -Naur lammps-19May17/src/KOKKOS/improper_class2_kokkos.cpp lammps-20Jun17/src/KOKKOS/improper_class2_kokkos.cpp
--- lammps-19May17/src/KOKKOS/improper_class2_kokkos.cpp	2017-03-10 14:51:50.000000000 -0700
+++ lammps-20Jun17/src/KOKKOS/improper_class2_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -140,7 +140,6 @@
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagImproperClass2Compute<0,0> >(0,nimproperlist),*this);
     }
   }
-  DeviceType::fence();
   if (eflag_global) energy += ev.evdwl;
 
   // error check
@@ -165,7 +164,6 @@
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagImproperClass2AngleAngle<0,0> >(0,nimproperlist),*this);
     }
   }
-  DeviceType::fence();
   if (eflag_global) energy += ev.evdwl;
 
   if (vflag_global) {
diff -Naur lammps-19May17/src/KOKKOS/improper_harmonic_kokkos.cpp lammps-20Jun17/src/KOKKOS/improper_harmonic_kokkos.cpp
--- lammps-19May17/src/KOKKOS/improper_harmonic_kokkos.cpp	2017-03-10 14:51:50.000000000 -0700
+++ lammps-20Jun17/src/KOKKOS/improper_harmonic_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -128,7 +128,6 @@
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagImproperHarmonicCompute<0,0> >(0,nimproperlist),*this);
     }
   }
-  //DeviceType::fence();
 
   // error check
 
diff -Naur lammps-19May17/src/KOKKOS/npair_kokkos.cpp lammps-20Jun17/src/KOKKOS/npair_kokkos.cpp
--- lammps-19May17/src/KOKKOS/npair_kokkos.cpp	2017-03-01 19:53:09.000000000 -0700
+++ lammps-20Jun17/src/KOKKOS/npair_kokkos.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -287,12 +287,12 @@
 
   if (nex_mol) {
     for (m = 0; m < nex_mol; m++)
-      if (ex_mol_intra[m]) { // intra-chain: exclude i-j pair if on same molecule 
+      if (ex_mol_intra[m]) { // intra-chain: exclude i-j pair if on same molecule
         if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
-	    molecule[i] == molecule[j]) return 1;
-      } else                 // exclude i-j pair if on different molecules 
-	if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
-	    molecule[i] != molecule[j]) return 1;
+            molecule[i] == molecule[j]) return 1;
+      } else                 // exclude i-j pair if on different molecules
+        if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
+            molecule[i] != molecule[j]) return 1;
   }
 
   return 0;
diff -Naur lammps-19May17/src/KOKKOS/npair_kokkos.h lammps-20Jun17/src/KOKKOS/npair_kokkos.h
--- lammps-19May17/src/KOKKOS/npair_kokkos.h	2017-03-01 19:53:09.000000000 -0700
+++ lammps-20Jun17/src/KOKKOS/npair_kokkos.h	2017-06-15 11:13:46.229555000 -0600
@@ -385,7 +385,7 @@
   }
 #ifdef KOKKOS_HAVE_CUDA
   __device__ inline
-  
+
   void operator() (typename Kokkos::TeamPolicy<DeviceType>::member_type dev) const {
     c.template build_ItemCuda<HALF_NEIGH,GHOST_NEWTON,TRI>(dev);
   }
diff -Naur lammps-19May17/src/KOKKOS/pair_eam_alloy_kokkos.cpp lammps-20Jun17/src/KOKKOS/pair_eam_alloy_kokkos.cpp
--- lammps-19May17/src/KOKKOS/pair_eam_alloy_kokkos.cpp	2017-03-10 14:51:50.000000000 -0700
+++ lammps-20Jun17/src/KOKKOS/pair_eam_alloy_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -409,7 +409,6 @@
   iswap = iswap_in;
   v_buf = buf.view<DeviceType>();
   Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMAlloyPackForwardComm>(0,n),*this);
-  DeviceType::fence();
   return n;
 }
 
@@ -428,7 +427,6 @@
   first = first_in;
   v_buf = buf.view<DeviceType>();
   Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMAlloyUnpackForwardComm>(0,n),*this);
-  DeviceType::fence();
 }
 
 template<class DeviceType>
diff -Naur lammps-19May17/src/KOKKOS/pair_eam_fs_kokkos.cpp lammps-20Jun17/src/KOKKOS/pair_eam_fs_kokkos.cpp
--- lammps-19May17/src/KOKKOS/pair_eam_fs_kokkos.cpp	2017-03-10 14:51:50.000000000 -0700
+++ lammps-20Jun17/src/KOKKOS/pair_eam_fs_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -133,7 +133,6 @@
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMFSInitialize>(0,nall),*this);
   else
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMFSInitialize>(0,nlocal),*this);
-  DeviceType::fence();
 
   // loop over neighbors of my atoms
 
@@ -156,7 +155,6 @@
         Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMFSKernelA<HALFTHREAD,0> >(0,inum),*this);
       }
     }
-    DeviceType::fence();
 
     // communicate and sum densities (on the host)
 
@@ -174,7 +172,6 @@
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMFSKernelB<1> >(0,inum),*this,ev);
     else
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMFSKernelB<0> >(0,inum),*this);
-    DeviceType::fence();
 
   } else if (neighflag == FULL) {
 
@@ -184,7 +181,6 @@
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMFSKernelAB<1> >(0,inum),*this,ev);
     else
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMFSKernelAB<0> >(0,inum),*this);
-    DeviceType::fence();
   }
 
   if (eflag) {
@@ -239,7 +235,6 @@
       }
     }
   }
-  DeviceType::fence();
 
   if (eflag_global) eng_vdwl += ev.evdwl;
   if (vflag_global) {
@@ -414,7 +409,6 @@
   iswap = iswap_in;
   v_buf = buf.view<DeviceType>();
   Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMFSPackForwardComm>(0,n),*this);
-  DeviceType::fence();
   return n;
 }
 
@@ -433,7 +427,6 @@
   first = first_in;
   v_buf = buf.view<DeviceType>();
   Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMFSUnpackForwardComm>(0,n),*this);
-  DeviceType::fence();
 }
 
 template<class DeviceType>
diff -Naur lammps-19May17/src/KOKKOS/pair_eam_kokkos.cpp lammps-20Jun17/src/KOKKOS/pair_eam_kokkos.cpp
--- lammps-19May17/src/KOKKOS/pair_eam_kokkos.cpp	2017-03-10 14:51:50.000000000 -0700
+++ lammps-20Jun17/src/KOKKOS/pair_eam_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -409,7 +409,6 @@
   iswap = iswap_in;
   v_buf = buf.view<DeviceType>();
   Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMPackForwardComm>(0,n),*this);
-  DeviceType::fence();
   return n;
 }
 
@@ -428,7 +427,6 @@
   first = first_in;
   v_buf = buf.view<DeviceType>();
   Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMUnpackForwardComm>(0,n),*this);
-  DeviceType::fence();
 }
 
 template<class DeviceType>
diff -Naur lammps-19May17/src/KOKKOS/pair_reaxc_kokkos.cpp lammps-20Jun17/src/KOKKOS/pair_reaxc_kokkos.cpp
--- lammps-19May17/src/KOKKOS/pair_reaxc_kokkos.cpp	2017-05-04 14:41:38.000000000 -0600
+++ lammps-20Jun17/src/KOKKOS/pair_reaxc_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -731,7 +731,6 @@
     else
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputePolar<HALFTHREAD,0> >(0,inum),*this);
   }
-  DeviceType::fence();
   ev_all += ev;
   pvector[13] = ev.ecoul;
 
@@ -771,7 +770,6 @@
         Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeLJCoulomb<FULL,0> >(0,inum),*this);
     }
   }
-  DeviceType::fence();
   ev_all += ev;
   pvector[10] = ev.evdwl;
   pvector[11] = ev.ecoul;
@@ -800,7 +798,6 @@
 
     // zero
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxZero>(0,nmax),*this);
-    DeviceType::fence();
 
     if (neighflag == HALF)
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsHalf<HALF> >(0,ignum),*this);
@@ -808,7 +805,6 @@
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsHalf_LessAtomics<HALFTHREAD> >(0,ignum),*this);
     else //(neighflag == FULL)
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsFull>(0,ignum),*this);
-    DeviceType::fence();
 
     k_resize_bo.modify<DeviceType>();
     k_resize_bo.sync<LMPHostType>();
@@ -827,15 +823,11 @@
   // Bond order
   if (neighflag == HALF) {
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder1>(0,ignum),*this);
-    DeviceType::fence();
   } else if (neighflag == HALFTHREAD) {
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder1_LessAtomics>(0,ignum),*this);
-    DeviceType::fence();
   }
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder2>(0,ignum),*this);
-  DeviceType::fence();
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder3>(0,ignum),*this);
-  DeviceType::fence();
 
   // Bond energy
   if (neighflag == HALF) {
@@ -843,7 +835,6 @@
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond1<HALF,1> >(0,inum),*this,ev);
     else
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond1<HALF,0> >(0,inum),*this);
-    DeviceType::fence();
     ev_all += ev;
     pvector[0] = ev.evdwl;
   } else { //if (neighflag == HALFTHREAD) {
@@ -851,7 +842,6 @@
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond1<HALFTHREAD,1> >(0,inum),*this,ev);
     else
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond1<HALFTHREAD,0> >(0,inum),*this);
-    DeviceType::fence();
     ev_all += ev;
     pvector[0] = ev.evdwl;
   }
@@ -859,21 +849,17 @@
   // Multi-body corrections
   if (neighflag == HALF) {
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeMulti1<HALF,0> >(0,inum),*this);
-    DeviceType::fence();
     if (evflag)
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeMulti2<HALF,1> >(0,inum),*this,ev);
     else
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeMulti2<HALF,0> >(0,inum),*this);
-    DeviceType::fence();
     ev_all += ev;
   } else { //if (neighflag == HALFTHREAD) {
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeMulti1<HALFTHREAD,0> >(0,inum),*this);
-    DeviceType::fence();
     if (evflag)
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeMulti2<HALFTHREAD,1> >(0,inum),*this,ev);
     else
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeMulti2<HALFTHREAD,0> >(0,inum),*this);
-    DeviceType::fence();
     ev_all += ev;
   }
   pvector[2] = ev.ereax[0];
@@ -887,14 +873,12 @@
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeAngular<HALF,1> >(0,inum),*this,ev);
     else
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeAngular<HALF,0> >(0,inum),*this);
-    DeviceType::fence();
     ev_all += ev;
   } else { //if (neighflag == HALFTHREAD) {
     if (evflag)
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeAngular<HALFTHREAD,1> >(0,inum),*this,ev);
     else
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeAngular<HALFTHREAD,0> >(0,inum),*this);
-    DeviceType::fence();
     ev_all += ev;
   }
   pvector[4] = ev.ereax[3];
@@ -908,14 +892,12 @@
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeTorsion<HALF,1> >(0,inum),*this,ev);
     else
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeTorsion<HALF,0> >(0,inum),*this);
-    DeviceType::fence();
     ev_all += ev;
   } else { //if (neighflag == HALFTHREAD) {
     if (evflag)
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeTorsion<HALFTHREAD,1> >(0,inum),*this,ev);
     else
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeTorsion<HALFTHREAD,0> >(0,inum),*this);
-    DeviceType::fence();
     ev_all += ev;
   }
   pvector[8] = ev.ereax[6];
@@ -929,14 +911,12 @@
         Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeHydrogen<HALF,1> >(0,inum),*this,ev);
       else
         Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeHydrogen<HALF,0> >(0,inum),*this);
-      DeviceType::fence();
       ev_all += ev;
     } else { //if (neighflag == HALFTHREAD) {
       if (evflag)
         Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeHydrogen<HALFTHREAD,1> >(0,inum),*this,ev);
       else
         Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeHydrogen<HALFTHREAD,0> >(0,inum),*this);
-      DeviceType::fence();
       ev_all += ev;
     }
   }
@@ -946,22 +926,18 @@
   // Bond force
   if (neighflag == HALF) {
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxUpdateBond<HALF> >(0,ignum),*this);
-    DeviceType::fence();
     if (evflag)
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond2<HALF,1> >(0,ignum),*this,ev);
     else
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond2<HALF,0> >(0,ignum),*this);
-    DeviceType::fence();
     ev_all += ev;
     pvector[0] += ev.evdwl;
   } else { //if (neighflag == HALFTHREAD) {
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxUpdateBond<HALFTHREAD> >(0,ignum),*this);
-    DeviceType::fence();
     if (evflag)
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond2<HALFTHREAD,1> >(0,ignum),*this,ev);
     else
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond2<HALFTHREAD,0> >(0,ignum),*this);
-    DeviceType::fence();
     ev_all += ev;
     pvector[0] += ev.evdwl;
   }
@@ -3945,11 +3921,9 @@
   if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0;
   if (eflag_atom) {
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxZeroEAtom>(0,maxeatom),*this);
-    DeviceType::fence();
   }
   if (vflag_atom) {
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxZeroVAtom>(0,maxvatom),*this);
-    DeviceType::fence();
   }
 
   // if vflag_global = 2 and pair::compute() calls virial_fdotr_compute()
@@ -4002,7 +3976,6 @@
 {
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxFindBondZero>(0,nmax),*this);
-  DeviceType::fence();
 
   bo_cut_bond = control->bg_cut;
 
@@ -4017,7 +3990,6 @@
   numbonds = 0;
   PairReaxCKokkosFindBondFunctor<DeviceType> find_bond_functor(this);
   Kokkos::parallel_reduce(inum,find_bond_functor,numbonds);
-  DeviceType::fence();
   copymode = 0;
 }
 
@@ -4076,7 +4048,6 @@
   nlocal = atomKK->nlocal;
   PairReaxCKokkosPackBondBufferFunctor<DeviceType> pack_bond_buffer_functor(this);
   Kokkos::parallel_scan(nlocal,pack_bond_buffer_functor);
-  DeviceType::fence();
   copymode = 0;
 
   k_buf.modify<DeviceType>();
@@ -4135,11 +4106,9 @@
 {
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxFindBondSpeciesZero>(0,nmax),*this);
-  DeviceType::fence();
 
   nlocal = atomKK->nlocal;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxFindBondSpecies>(0,nlocal),*this);
-  DeviceType::fence();
   copymode = 0;
 
   // NOTE: Could improve performance if a Kokkos version of ComputeSpecAtom is added
diff -Naur lammps-19May17/src/KOKKOS/pppm_kokkos.cpp lammps-20Jun17/src/KOKKOS/pppm_kokkos.cpp
--- lammps-19May17/src/KOKKOS/pppm_kokkos.cpp	2017-03-28 12:53:42.000000000 -0600
+++ lammps-20Jun17/src/KOKKOS/pppm_kokkos.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -403,17 +403,14 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_setup1>(nxlo_fft,nxhi_fft+1),*this);
-  DeviceType::fence();
   copymode = 0;
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_setup2>(nylo_fft,nyhi_fft+1),*this);
-  DeviceType::fence();
   copymode = 0;
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_setup3>(nzlo_fft,nzhi_fft+1),*this);
-  DeviceType::fence();
   copymode = 0;
 
   // merge three outer loops into one for better threading
@@ -425,7 +422,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_setup4>(0,inum_fft),*this);
-  DeviceType::fence();
   copymode = 0;
 
   compute_gf_ik();
@@ -753,7 +749,6 @@
     if (eflag_atom) {
       copymode = 1;
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_self1>(0,nlocal),*this);
-      DeviceType::fence();
       copymode = 0;
       //for (i = nlocal; i < ntotal; i++) d_eatom[i] *= 0.5*qscale;
     }
@@ -761,7 +756,6 @@
     if (vflag_atom) {
       copymode = 1;
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_self2>(0,ntotal),*this);
-      DeviceType::fence();
       copymode = 0;
     }
   }
@@ -1415,7 +1409,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_compute_gf_ik>(0,inum_fft),*this);
-  DeviceType::fence();
   copymode = 0;
 }
 
@@ -1495,7 +1488,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_compute_gf_ik_triclinic>(nzlo_fft,nzhi_fft+1),*this);
-  DeviceType::fence();
   copymode = 0;
 }
 
@@ -1588,7 +1580,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_particle_map>(0,nlocal),*this);
-  DeviceType::fence();
   copymode = 0;
 
   k_flag.template modify<DeviceType>();
@@ -1641,7 +1632,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_make_rho_zero>(0,inum_out),*this);
-  DeviceType::fence();
   copymode = 0;
 
   // loop over my charges, add their contribution to nearby grid points
@@ -1654,7 +1644,6 @@
 #ifdef KOKKOS_HAVE_CUDA
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_make_rho_atomic>(0,nlocal),*this);
-  DeviceType::fence();
   copymode = 0;
 #else
   ix = nxhi_out-nxlo_out + 1;
@@ -1663,7 +1652,6 @@
   copymode = 1;
   Kokkos::TeamPolicy<DeviceType, TagPPPM_make_rho> config(lmp->kokkos->num_threads,1);
   Kokkos::parallel_for(config,*this);
-  DeviceType::fence();
   copymode = 0;
 #endif
 }
@@ -1794,7 +1782,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_brick2fft>(0,inum_inout),*this);
-  DeviceType::fence();
   copymode = 0;
 
   k_density_fft.template modify<DeviceType>();
@@ -1842,7 +1829,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik1>(0,nfft),*this);
-  DeviceType::fence();
   copymode = 0;
 
   k_work1.template modify<DeviceType>();
@@ -1862,14 +1848,12 @@
     if (vflag_global) {
       copymode = 1;
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik2>(0,nfft),*this,ev);
-      DeviceType::fence();
       copymode = 0;
       for (j = 0; j < 6; j++) virial[j] += ev.v[j];
       energy += ev.ecoul;
     } else {
       copymode = 1;
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik3>(0,nfft),*this,ev);
-      DeviceType::fence();
       copymode = 0;
       energy += ev.ecoul;
     }
@@ -1880,7 +1864,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik4>(0,nfft),*this);
-  DeviceType::fence();
   copymode = 0;
 
   // extra FFTs for per-atomKK energy/virial
@@ -1914,7 +1897,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik5>(0,inum_fft),*this);
-  DeviceType::fence();
   copymode = 0;
 
   k_work2.template modify<DeviceType>();
@@ -1926,7 +1908,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik6>(0,inum_inout),*this);
-  DeviceType::fence();
   copymode = 0;
 
 
@@ -1934,7 +1915,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik7>(0,inum_fft),*this);
-  DeviceType::fence();
   copymode = 0;
 
   k_work2.template modify<DeviceType>();
@@ -1946,14 +1926,12 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik8>(0,inum_inout),*this);
-  DeviceType::fence();
   copymode = 0;
 
   // z direction gradient
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik9>(0,inum_fft),*this);
-  DeviceType::fence();
   copymode = 0;
 
   k_work2.template modify<DeviceType>();
@@ -1965,7 +1943,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik10>(0,inum_inout),*this);
-  DeviceType::fence();
   copymode = 0;
 
 }
@@ -2215,7 +2192,6 @@
   if (eflag_atom) {
     copymode = 1;
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom1>(0,nfft),*this);
-    DeviceType::fence();
     copymode = 0;
 
     k_work2.template modify<DeviceType>();
@@ -2227,7 +2203,6 @@
 
     copymode = 1;
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom2>(0,inum_inout),*this);
-    DeviceType::fence();
     copymode = 0;
 
   }
@@ -2238,7 +2213,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom3>(0,nfft),*this);
-  DeviceType::fence();
   copymode = 0;
 
   k_work2.template modify<DeviceType>();
@@ -2250,13 +2224,11 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom4>(0,inum_inout),*this);
-  DeviceType::fence();
   copymode = 0;
 
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom5>(0,nfft),*this);
-  DeviceType::fence();
   copymode = 0;
 
   k_work2.template modify<DeviceType>();
@@ -2268,13 +2240,11 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom6>(0,inum_inout),*this);
-  DeviceType::fence();
   copymode = 0;
 
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom7>(0,nfft),*this);
-  DeviceType::fence();
   copymode = 0;
 
   k_work2.template modify<DeviceType>();
@@ -2286,12 +2256,10 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom8>(0,inum_inout),*this);
-  DeviceType::fence();
   copymode = 0;
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom9>(0,nfft),*this);
-  DeviceType::fence();
   copymode = 0;
 
   k_work2.template modify<DeviceType>();
@@ -2303,13 +2271,11 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom10>(0,inum_inout),*this);
-  DeviceType::fence();
   copymode = 0;
 
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom11>(0,nfft),*this);
-  DeviceType::fence();
   copymode = 0;
 
   k_work2.template modify<DeviceType>();
@@ -2321,13 +2287,11 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom12>(0,inum_inout),*this);
-  DeviceType::fence();
   copymode = 0;
 
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom13>(0,nfft),*this);
-  DeviceType::fence();
   copymode = 0;
 
   k_work2.template modify<DeviceType>();
@@ -2339,7 +2303,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom14>(0,inum_inout),*this);
-  DeviceType::fence();
   copymode = 0;
 
 }
@@ -2545,7 +2508,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_fieldforce_ik>(0,nlocal),*this);
-  DeviceType::fence();
   copymode = 0;
 }
 
@@ -2606,7 +2568,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_fieldforce_peratom>(0,nlocal),*this);
-  DeviceType::fence();
   copymode = 0;
 }
 
@@ -2682,12 +2643,10 @@
   if (flag == FORWARD_IK) {
     copymode = 1;
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_pack_forward1>(0,nlist),*this);
-    DeviceType::fence();
     copymode = 0;
   } else if (flag == FORWARD_IK_PERATOM) {
     copymode = 1;
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_pack_forward2>(0,nlist),*this);
-    DeviceType::fence();
     copymode = 0;
   }
 }
@@ -2740,12 +2699,10 @@
   if (flag == FORWARD_IK) {
     copymode = 1;
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_unpack_forward1>(0,nlist),*this);
-    DeviceType::fence();
     copymode = 0;
   } else if (flag == FORWARD_IK_PERATOM) {
     copymode = 1;
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_unpack_forward2>(0,nlist),*this);
-    DeviceType::fence();
     copymode = 0;
   }
 }
@@ -2798,7 +2755,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_pack_reverse>(0,nlist),*this);
-  DeviceType::fence();
   copymode = 0;
 }
 
@@ -2829,7 +2785,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_unpack_reverse>(0,nlist),*this);
-  DeviceType::fence();
   copymode = 0;
 }
 
@@ -2989,7 +2944,6 @@
   double dipole = 0.0;
   copymode = 1;
   Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPPPM_slabcorr1>(0,nlocal),*this,dipole);
-  DeviceType::fence();
   copymode = 0;
 
   // sum local contributions to get global dipole moment
@@ -3003,7 +2957,6 @@
   if (eflag_atom || fabs(qsum) > SMALL) {
     copymode = 1;
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPPPM_slabcorr2>(0,nlocal),*this,dipole_r2);
-    DeviceType::fence();
     copymode = 0;
 
     // sum local contributions
@@ -3027,7 +2980,6 @@
     efact = qscale * MY_2PI/volume;
     copymode = 1;
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_slabcorr3>(0,nlocal),*this);
-    DeviceType::fence();
     copymode = 0;
   }
 
@@ -3037,7 +2989,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_slabcorr4>(0,nlocal),*this);
-  DeviceType::fence();
   copymode = 0;
 }
 
@@ -3081,7 +3032,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_timing_zero>(0,2*nfft_both),*this);
-  DeviceType::fence();
   copymode = 0;
 
   MPI_Barrier(world);
@@ -3119,7 +3069,6 @@
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_timing_zero>(0,2*nfft_both),*this);
-  DeviceType::fence();
   copymode = 0;
 
   MPI_Barrier(world);
diff -Naur lammps-19May17/src/KSPACE/pair_lj_long_tip4p_long.cpp lammps-20Jun17/src/KSPACE/pair_lj_long_tip4p_long.cpp
--- lammps-19May17/src/KSPACE/pair_lj_long_tip4p_long.cpp	2017-05-18 09:16:05.000000000 -0600
+++ lammps-20Jun17/src/KSPACE/pair_lj_long_tip4p_long.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -126,7 +126,7 @@
 
   int order1 = ewald_order&(1<<1), order6 = ewald_order&(1<<6);
   int ni;
-  double  *lj1i, *lj2i, *lj3i, *lj4i, *offseti;
+  double *lj1i, *lj2i, *lj3i, *lj4i, *offseti;
   double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2;
 
   inum = list->inum;
@@ -158,7 +158,6 @@
         hneigh[i][0] = iH1;
         hneigh[i][1] = iH2;
         hneigh[i][2] = 1;
-
       } else {
         iH1 = hneigh[i][0];
         iH2 = hneigh[i][1];
@@ -191,22 +190,22 @@
         r2inv = 1.0/rsq;
        	if (order6) {					// long-range lj
           if (!ndisptablebits || rsq <= tabinnerdispsq) {
-	    register double rn = r2inv*r2inv*r2inv;
-	    register double x2 = g2*rsq, a2 = 1.0/x2;
-	    x2 = a2*exp(-x2)*lj4i[jtype];
-	    if (ni == 0) {
-	      forcelj =
-	        (rn*=rn)*lj1i[jtype]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
-	      if (eflag)
-	        evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2;
-	    }
-	    else {					// special case
-	      register double f = special_lj[ni], t = rn*(1.0-f);
-	      forcelj = f*(rn *= rn)*lj1i[jtype]-
-	        g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype];
-	      if (eflag)
-	        evdwl = f*rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[jtype];
-	    }
+            register double rn = r2inv*r2inv*r2inv;
+            register double x2 = g2*rsq, a2 = 1.0/x2;
+            x2 = a2*exp(-x2)*lj4i[jtype];
+            if (ni == 0) {
+              forcelj =
+                (rn*=rn)*lj1i[jtype]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
+              if (eflag)
+                evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2;
+            }
+            else {					// special case
+              register double f = special_lj[ni], t = rn*(1.0-f);
+              forcelj = f*(rn *= rn)*lj1i[jtype]-
+                g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype];
+              if (eflag)
+                evdwl = f*rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[jtype];
+            }
           }
           else {                                        // table real space
             register union_int_float_t disp_t;
@@ -224,31 +223,31 @@
               if (eflag) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype];
             }
           }
-	}
-	else {						// cut lj
-	  register double rn = r2inv*r2inv*r2inv;
-	  if (ni == 0) {
-	    forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
-	    if (eflag) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype];
-	  }
-	  else {					// special case
-	    register double f = special_lj[ni];
-	    forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
-	    if (eflag)
-	      evdwl = f * (rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]);
-	  }
+        }
+        else {						// cut lj
+          register double rn = r2inv*r2inv*r2inv;
+          if (ni == 0) {
+            forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
+            if (eflag) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype];
+          }
+          else {					// special case
+            register double f = special_lj[ni];
+            forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
+            if (eflag)
+              evdwl = f * (rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]);
+          }
         }
 
         forcelj *= r2inv;
-	f[i][0] += delx*forcelj;
-	f[i][1] += dely*forcelj;
-	f[i][2] += delz*forcelj;
-	f[j][0] -= delx*forcelj;
-	f[j][1] -= dely*forcelj;
-	f[j][2] -= delz*forcelj;
+        f[i][0] += delx*forcelj;
+        f[i][1] += dely*forcelj;
+        f[i][2] += delz*forcelj;
+        f[j][0] -= delx*forcelj;
+        f[j][1] -= dely*forcelj;
+        f[j][2] -= delz*forcelj;
 
         if (evflag) ev_tally(i,j,nlocal,newton_pair,
-	      	             evdwl,0.0,forcelj,delx,dely,delz);
+                             evdwl,0.0,forcelj,delx,dely,delz);
       }
 
 
@@ -257,7 +256,7 @@
 
       if (rsq < cut_coulsqplus) {
         if (itype == typeO || jtype == typeO) {
-	  if (jtype == typeO) {
+          if (jtype == typeO) {
             if (hneigh[j][0] < 0) {
               jH1 = atom->map(tag[j] + 1);
               jH2 = atom->map(tag[j] + 2);
@@ -272,7 +271,6 @@
               hneigh[j][0] = jH1;
               hneigh[j][1] = jH2;
               hneigh[j][2] = 1;
-
             } else {
               jH1 = hneigh[j][0];
               jH2 = hneigh[j][1];
@@ -282,63 +280,63 @@
               }
             }
             x2 = newsite[j];
-	  } else x2 = x[j];
-	  delx = x1[0] - x2[0];
-	  dely = x1[1] - x2[1];
-	  delz = x1[2] - x2[2];
-	  rsq = delx*delx + dely*dely + delz*delz;
+          } else x2 = x[j];
+          delx = x1[0] - x2[0];
+          dely = x1[1] - x2[1];
+          delz = x1[2] - x2[2];
+          rsq = delx*delx + dely*dely + delz*delz;
         }
 
-	// test current rsq against cutoff and compute Coulombic force
+        // test current rsq against cutoff and compute Coulombic force
 
         if (rsq < cut_coulsq && order1) {
-	  r2inv = 1.0 / rsq;
-	  if (!ncoultablebits || rsq <= tabinnersq) {
-	    r = sqrt(rsq);
-	    grij = g_ewald * r;
-	    expm2 = exp(-grij*grij);
-	    t = 1.0 / (1.0 + EWALD_P*grij);
-	    erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-	    prefactor = qqrd2e * qtmp*q[j]/r;
-	    forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
-	    if (factor_coul < 1.0) {
-	      forcecoul -= (1.0-factor_coul)*prefactor;
-	    }
-	  } else {
-	    union_int_float_t rsq_lookup;
-	    rsq_lookup.f = rsq;
-	    itable = rsq_lookup.i & ncoulmask;
-	    itable >>= ncoulshiftbits;
-	    fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
-	    table = ftable[itable] + fraction*dftable[itable];
-	    forcecoul = qtmp*q[j] * table;
-	    if (factor_coul < 1.0) {
-	      table = ctable[itable] + fraction*dctable[itable];
-	      prefactor = qtmp*q[j] * table;
-	      forcecoul -= (1.0-factor_coul)*prefactor;
-	    }
-	  }
+          r2inv = 1.0 / rsq;
+          if (!ncoultablebits || rsq <= tabinnersq) {
+            r = sqrt(rsq);
+            grij = g_ewald * r;
+            expm2 = exp(-grij*grij);
+            t = 1.0 / (1.0 + EWALD_P*grij);
+            erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+            prefactor = qqrd2e * qtmp*q[j]/r;
+            forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+            if (factor_coul < 1.0) {
+              forcecoul -= (1.0-factor_coul)*prefactor;
+            }
+          } else {
+            union_int_float_t rsq_lookup;
+            rsq_lookup.f = rsq;
+            itable = rsq_lookup.i & ncoulmask;
+            itable >>= ncoulshiftbits;
+            fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
+            table = ftable[itable] + fraction*dftable[itable];
+            forcecoul = qtmp*q[j] * table;
+            if (factor_coul < 1.0) {
+              table = ctable[itable] + fraction*dctable[itable];
+              prefactor = qtmp*q[j] * table;
+              forcecoul -= (1.0-factor_coul)*prefactor;
+            }
+          }
 
-	  cforce = forcecoul * r2inv;
+          cforce = forcecoul * r2inv;
 
-	  //if (evflag) ev_tally(i,j,nlocal,newton_pair,
+          //if (evflag) ev_tally(i,j,nlocal,newton_pair,
           //		       evdwl,0.0,cforce,delx,dely,delz);
 
-	  // if i,j are not O atoms, force is applied directly
-	  // if i or j are O atoms, force is on fictitious atom & partitioned
-	  // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
-	  // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
-	  // preserves total force and torque on water molecule
-	  // virial = sum(r x F) where each water's atoms are near xi and xj
-	  // vlist stores 2,4,6 atoms whose forces contribute to virial
+          // if i,j are not O atoms, force is applied directly
+          // if i or j are O atoms, force is on fictitious atom & partitioned
+          // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+          // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+          // preserves total force and torque on water molecule
+          // virial = sum(r x F) where each water's atoms are near xi and xj
+          // vlist stores 2,4,6 atoms whose forces contribute to virial
 
-	  n = 0;
+          n = 0;
           key = 0;
 
-	  if (itype != typeO) {
-	    f[i][0] += delx * cforce;
-	    f[i][1] += dely * cforce;
-	    f[i][2] += delz * cforce;
+          if (itype != typeO) {
+            f[i][0] += delx * cforce;
+            f[i][1] += dely * cforce;
+            f[i][2] += delz * cforce;
 
             if (vflag) {
               v[0] = x[i][0] * delx * cforce;
@@ -348,9 +346,9 @@
               v[4] = x[i][0] * delz * cforce;
               v[5] = x[i][1] * delz * cforce;
             }
-          vlist[n++] = i;
+            vlist[n++] = i;
 
-	  } else {
+          } else {
             key += 1;
             fd[0] = delx*cforce;
             fd[1] = dely*cforce;
@@ -376,42 +374,42 @@
             f[iH2][1] += fH[1];
             f[iH2][2] += fH[2];
 
-	    if (vflag) {
+            if (vflag) {
               xH1 = x[iH1];
               xH2 = x[iH2];
-	      v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
-	      v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
-	      v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
-	      v[3] = x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
-	      v[4] = x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
-	      v[5] = x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
-	    }
-	    vlist[n++] = i;
-	    vlist[n++] = iH1;
-	    vlist[n++] = iH2;
-  	  }
-
-	  if (jtype != typeO) {
-	    f[j][0] -= delx * cforce;
-	    f[j][1] -= dely * cforce;
-	    f[j][2] -= delz * cforce;
-
-	    if (vflag) {
-	      v[0] -= x[j][0] * delx * cforce;
-	      v[1] -= x[j][1] * dely * cforce;
-	      v[2] -= x[j][2] * delz * cforce;
-	      v[3] -= x[j][0] * dely * cforce;
-	      v[4] -= x[j][0] * delz * cforce;
-	      v[5] -= x[j][1] * delz * cforce;
+              v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
+              v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
+              v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
+              v[3] = x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
+              v[4] = x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
+              v[5] = x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
+            }
+            vlist[n++] = i;
+            vlist[n++] = iH1;
+            vlist[n++] = iH2;
+          }
+
+          if (jtype != typeO) {
+            f[j][0] -= delx * cforce;
+            f[j][1] -= dely * cforce;
+            f[j][2] -= delz * cforce;
+
+            if (vflag) {
+              v[0] -= x[j][0] * delx * cforce;
+              v[1] -= x[j][1] * dely * cforce;
+              v[2] -= x[j][2] * delz * cforce;
+              v[3] -= x[j][0] * dely * cforce;
+              v[4] -= x[j][0] * delz * cforce;
+              v[5] -= x[j][1] * delz * cforce;
             }
-	    vlist[n++] = j;
+            vlist[n++] = j;
 
-	  } else {
+          } else {
             key += 2;
 
-	    fd[0] = -delx*cforce;
-	    fd[1] = -dely*cforce;
-	    fd[2] = -delz*cforce;
+            fd[0] = -delx*cforce;
+            fd[1] = -dely*cforce;
+            fd[2] = -delz*cforce;
 
             fO[0] = fd[0]*(1 - alpha);
             fO[1] = fd[1]*(1 - alpha);
@@ -421,45 +419,45 @@
             fH[1] = 0.5 * alpha * fd[1];
             fH[2] = 0.5 * alpha * fd[2];
 
-	    f[j][0] += fO[0];
-	    f[j][1] += fO[1];
-	    f[j][2] += fO[2];
-
-	    f[jH1][0] += fH[0];
-	    f[jH1][1] += fH[1];
-	    f[jH1][2] += fH[2];
-
-	    f[jH2][0] += fH[0];
-	    f[jH2][1] += fH[1];
-	    f[jH2][2] += fH[2];
+            f[j][0] += fO[0];
+            f[j][1] += fO[1];
+            f[j][2] += fO[2];
+
+            f[jH1][0] += fH[0];
+            f[jH1][1] += fH[1];
+            f[jH1][2] += fH[2];
+
+            f[jH2][0] += fH[0];
+            f[jH2][1] += fH[1];
+            f[jH2][2] += fH[2];
 
-	    if (vflag) {
+            if (vflag) {
               xH1 = x[jH1];
               xH2 = x[jH2];
-	      v[0] += x[j][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
-	      v[1] += x[j][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
-	      v[2] += x[j][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
-	      v[3] += x[j][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
-	      v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
-	      v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
+              v[0] += x[j][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
+              v[1] += x[j][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
+              v[2] += x[j][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
+              v[3] += x[j][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
+              v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
+              v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
             }
       	    vlist[n++] = j;
-	    vlist[n++] = jH1;
-	    vlist[n++] = jH2;
-	  }
-
-	  if (eflag) {
-	    if (!ncoultablebits || rsq <= tabinnersq)
-	      ecoul = prefactor*erfc;
-	    else {
-	      table = etable[itable] + fraction*detable[itable];
-	      ecoul = qtmp*q[j] * table;
-	    }
-	    if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+            vlist[n++] = jH1;
+            vlist[n++] = jH2;
+          }
+
+          if (eflag) {
+            if (!ncoultablebits || rsq <= tabinnersq)
+              ecoul = prefactor*erfc;
+            else {
+              table = etable[itable] + fraction*detable[itable];
+              ecoul = qtmp*q[j] * table;
+            }
+            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
           } else ecoul = 0.0;
 
           if (evflag) ev_tally_tip4p(key,vlist,v,ecoul,alpha);
-	}
+        }
       }
     }
   }
@@ -473,7 +471,7 @@
   int iH1,iH2,jH1,jH2;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
   double r2inv,forcecoul,forcelj,cforce;
-  double fO[3],fH[3],fd[3];// f1[3];
+  double fO[3],fH[3],fd[3];
   double *x1,*x2;
   int *ilist,*jlist,*numneigh,**firstneigh;
   double rsq, qri;
@@ -534,14 +532,19 @@
     itype = type[i];
     if (itype == typeO && order1) {
       if (hneigh[i][0] < 0) {
-        hneigh[i][0] = iH1 = atom->map(tag[i] + 1);
-        hneigh[i][1] = iH2 = atom->map(tag[i] + 2);
-        hneigh[i][2] = 1;
+        iH1 = atom->map(tag[i] + 1);
+        iH2 = atom->map(tag[i] + 2);
         if (iH1 == -1 || iH2 == -1)
           error->one(FLERR,"TIP4P hydrogen is missing");
         if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
           error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+        // set iH1,iH2 to closest image to O
+        iH1 = domain->closest_image(i,iH1);
+        iH2 = domain->closest_image(i,iH2);
         compute_newsite(x[i],x[iH1],x[iH2],newsite[i]);
+        hneigh[i][0] = iH1;
+        hneigh[i][1] = iH2;
+        hneigh[i][2] = 1;
       } else {
         iH1 = hneigh[i][0];
         iH2 = hneigh[i][1];
@@ -570,12 +573,12 @@
 
       if (rsq < cut_ljsq[itype][jtype] && rsq < cut_out_off_sq ) {  // lj
         r2inv = 1.0/rsq;
-	register double rn = r2inv*r2inv*r2inv;
-	if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
-	else {					// special case
-	  register double f = special_lj[ni];
-	  forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
-	 }
+        register double rn = r2inv*r2inv*r2inv;
+        if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
+        else {					// special case
+          register double f = special_lj[ni];
+          forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
+        }
 
         if (rsq > cut_out_on_sq) {                        // switching
           register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
@@ -583,12 +586,12 @@
         }
 
         forcelj *= r2inv;
-	f[i][0] += delx*forcelj;
-	f[i][1] += dely*forcelj;
-	f[i][2] += delz*forcelj;
-	f[j][0] -= delx*forcelj;
-	f[j][1] -= dely*forcelj;
-	f[j][2] -= delz*forcelj;
+        f[i][0] += delx*forcelj;
+        f[i][1] += dely*forcelj;
+        f[i][2] += delz*forcelj;
+        f[j][0] -= delx*forcelj;
+        f[j][1] -= dely*forcelj;
+        f[j][2] -= delz*forcelj;
       }
 
 
@@ -597,16 +600,21 @@
 
       if (rsq < cut_coulsqplus && order1) {
         if (itype == typeO || jtype == typeO) {
-	  if (jtype == typeO) {
+          if (jtype == typeO) {
             if (hneigh[j][0] < 0) {
-              hneigh[j][0] = jH1 = atom->map(tag[j] + 1);
-              hneigh[j][1] = jH2 = atom->map(tag[j] + 2);
-              hneigh[j][2] = 1;
+              jH1 = atom->map(tag[j] + 1);
+              jH2 = atom->map(tag[j] + 2);
               if (jH1 == -1 || jH2 == -1)
                 error->one(FLERR,"TIP4P hydrogen is missing");
               if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
                 error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+              // set jH1,jH2 to closest image to O
+              jH1 = domain->closest_image(j,jH1);
+              jH2 = domain->closest_image(j,jH2);
               compute_newsite(x[j],x[jH1],x[jH2],newsite[j]);
+              hneigh[j][0] = jH1;
+              hneigh[j][1] = jH2;
+              hneigh[j][2] = 1;
             } else {
               jH1 = hneigh[j][0];
               jH2 = hneigh[j][1];
@@ -616,17 +624,17 @@
               }
             }
             x2 = newsite[j];
-	  } else x2 = x[j];
-	  delx = x1[0] - x2[0];
-	  dely = x1[1] - x2[1];
-	  delz = x1[2] - x2[2];
-	  rsq = delx*delx + dely*dely + delz*delz;
+          } else x2 = x[j];
+          delx = x1[0] - x2[0];
+          dely = x1[1] - x2[1];
+          delz = x1[2] - x2[2];
+          rsq = delx*delx + dely*dely + delz*delz;
         }
 
-	// test current rsq against cutoff and compute Coulombic force
+        // test current rsq against cutoff and compute Coulombic force
 
         if (rsq < cut_coulsq && rsq < cut_out_off_sq) {
-	  r2inv = 1.0 / rsq;
+          r2inv = 1.0 / rsq;
           qri = qqrd2e*qtmp;
           if (ni == 0) forcecoul = qri*q[j]*sqrt(r2inv);
           else {
@@ -638,25 +646,25 @@
             forcecoul  *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
           }
 
-	  cforce = forcecoul * r2inv;
+          cforce = forcecoul * r2inv;
 
-	  //if (evflag) ev_tally(i,j,nlocal,newton_pair,
+          //if (evflag) ev_tally(i,j,nlocal,newton_pair,
           //		       evdwl,0.0,cforce,delx,dely,delz);
 
-	  // if i,j are not O atoms, force is applied directly
-	  // if i or j are O atoms, force is on fictitious atom & partitioned
-	  // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
-	  // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
-	  // preserves total force and torque on water molecule
-	  // virial = sum(r x F) where each water's atoms are near xi and xj
-	  // vlist stores 2,4,6 atoms whose forces contribute to virial
-
-	  if (itype != typeO) {
-	    f[i][0] += delx * cforce;
-	    f[i][1] += dely * cforce;
-	    f[i][2] += delz * cforce;
+          // if i,j are not O atoms, force is applied directly
+          // if i or j are O atoms, force is on fictitious atom & partitioned
+          // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+          // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+          // preserves total force and torque on water molecule
+          // virial = sum(r x F) where each water's atoms are near xi and xj
+          // vlist stores 2,4,6 atoms whose forces contribute to virial
+
+          if (itype != typeO) {
+            f[i][0] += delx * cforce;
+            f[i][1] += dely * cforce;
+            f[i][2] += delz * cforce;
 
-	  } else {
+          } else {
             fd[0] = delx*cforce;
             fd[1] = dely*cforce;
             fd[2] = delz*cforce;
@@ -682,15 +690,15 @@
             f[iH2][2] += fH[2];
           }
 
-	  if (jtype != typeO) {
-	    f[j][0] -= delx * cforce;
-	    f[j][1] -= dely * cforce;
-	    f[j][2] -= delz * cforce;
-
-	  } else {
-	    fd[0] = -delx*cforce;
-	    fd[1] = -dely*cforce;
-	    fd[2] = -delz*cforce;
+          if (jtype != typeO) {
+            f[j][0] -= delx * cforce;
+            f[j][1] -= dely * cforce;
+            f[j][2] -= delz * cforce;
+
+          } else {
+            fd[0] = -delx*cforce;
+            fd[1] = -dely*cforce;
+            fd[2] = -delz*cforce;
 
             fO[0] = fd[0]*(1 - alpha);
             fO[1] = fd[1]*(1 - alpha);
@@ -700,19 +708,19 @@
             fH[1] = 0.5 * alpha * fd[1];
             fH[2] = 0.5 * alpha * fd[2];
 
-	    f[j][0] += fO[0];
-	    f[j][1] += fO[1];
-	    f[j][2] += fO[2];
-
-	    f[jH1][0] += fH[0];
-	    f[jH1][1] += fH[1];
-	    f[jH1][2] += fH[2];
-
-	    f[jH2][0] += fH[0];
-	    f[jH2][1] += fH[1];
-	    f[jH2][2] += fH[2];
+            f[j][0] += fO[0];
+            f[j][1] += fO[1];
+            f[j][2] += fO[2];
+
+            f[jH1][0] += fH[0];
+            f[jH1][1] += fH[1];
+            f[jH1][2] += fH[2];
+
+            f[jH2][0] += fH[0];
+            f[jH2][1] += fH[1];
+            f[jH2][2] += fH[2];
           }
-	}
+        }
       }
     }
   }
@@ -777,14 +785,19 @@
     itype = type[i];
     if (itype == typeO && order1) {
       if (hneigh[i][0] < 0) {
-        hneigh[i][0] = iH1 = atom->map(tag[i] + 1);
-        hneigh[i][1] = iH2 = atom->map(tag[i] + 2);
-        hneigh[i][2] = 1;
+        iH1 = atom->map(tag[i] + 1);
+        iH2 = atom->map(tag[i] + 2);
         if (iH1 == -1 || iH2 == -1)
           error->one(FLERR,"TIP4P hydrogen is missing");
         if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
           error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+        // set iH1,iH2 to closest image to O
+        iH1 = domain->closest_image(i,iH1);
+        iH2 = domain->closest_image(i,iH2);
         compute_newsite(x[i],x[iH1],x[iH2],newsite[i]);
+        hneigh[i][0] = iH1;
+        hneigh[i][1] = iH2;
+        hneigh[i][2] = 1;
       } else {
         iH1 = hneigh[i][0];
         iH2 = hneigh[i][1];
@@ -813,12 +826,12 @@
 
       if (rsq < cut_ljsq[itype][jtype] && rsq >= cut_in_off_sq && rsq <= cut_out_off_sq ) {  // lj
         r2inv = 1.0/rsq;
-	register double rn = r2inv*r2inv*r2inv;
-	if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
-	else {					// special case
-	  register double f = special_lj[ni];
-	  forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
-	 }
+        register double rn = r2inv*r2inv*r2inv;
+        if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
+        else {					// special case
+          register double f = special_lj[ni];
+          forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
+        }
 
         if (rsq < cut_in_on_sq) {                                // switching
           register double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
@@ -830,12 +843,12 @@
         }
 
         forcelj *= r2inv;
-	f[i][0] += delx*forcelj;
-	f[i][1] += dely*forcelj;
-	f[i][2] += delz*forcelj;
-	f[j][0] -= delx*forcelj;
-	f[j][1] -= dely*forcelj;
-	f[j][2] -= delz*forcelj;
+        f[i][0] += delx*forcelj;
+        f[i][1] += dely*forcelj;
+        f[i][2] += delz*forcelj;
+        f[j][0] -= delx*forcelj;
+        f[j][1] -= dely*forcelj;
+        f[j][2] -= delz*forcelj;
       }
 
 
@@ -844,16 +857,21 @@
 
       if (rsq < cut_coulsqplus && order1) {
         if (itype == typeO || jtype == typeO) {
-	  if (jtype == typeO) {
+          if (jtype == typeO) {
             if (hneigh[j][0] < 0) {
-              hneigh[j][0] = jH1 = atom->map(tag[j] + 1);
-              hneigh[j][1] = jH2 = atom->map(tag[j] + 2);
-              hneigh[j][2] = 1;
+              jH1 = atom->map(tag[j] + 1);
+              jH2 = atom->map(tag[j] + 2);
               if (jH1 == -1 || jH2 == -1)
                 error->one(FLERR,"TIP4P hydrogen is missing");
               if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
                 error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+              // set jH1,jH2 to closest image to O
+              jH1 = domain->closest_image(j,jH1);
+              jH2 = domain->closest_image(j,jH2);
               compute_newsite(x[j],x[jH1],x[jH2],newsite[j]);
+              hneigh[j][0] = jH1;
+              hneigh[j][1] = jH2;
+              hneigh[j][2] = 1;
             } else {
               jH1 = hneigh[j][0];
               jH2 = hneigh[j][1];
@@ -863,17 +881,17 @@
               }
             }
             x2 = newsite[j];
-	  } else x2 = x[j];
-	  delx = x1[0] - x2[0];
-	  dely = x1[1] - x2[1];
-	  delz = x1[2] - x2[2];
-	  rsq = delx*delx + dely*dely + delz*delz;
+          } else x2 = x[j];
+          delx = x1[0] - x2[0];
+          dely = x1[1] - x2[1];
+          delz = x1[2] - x2[2];
+          rsq = delx*delx + dely*dely + delz*delz;
         }
 
-	// test current rsq against cutoff and compute Coulombic force
+        // test current rsq against cutoff and compute Coulombic force
 
         if (rsq < cut_coulsq &&  rsq >= cut_in_off_sq && rsq <= cut_out_off_sq) {
-	  r2inv = 1.0 / rsq;
+          r2inv = 1.0 / rsq;
           qri = qqrd2e*qtmp;
           if (ni == 0) forcecoul = qri*q[j]*sqrt(r2inv);
           else {
@@ -889,25 +907,25 @@
             forcecoul  *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
           }
 
-	  cforce = forcecoul * r2inv;
+          cforce = forcecoul * r2inv;
 
-	  //if (evflag) ev_tally(i,j,nlocal,newton_pair,
+          //if (evflag) ev_tally(i,j,nlocal,newton_pair,
           //		       evdwl,0.0,cforce,delx,dely,delz);
 
-	  // if i,j are not O atoms, force is applied directly
-	  // if i or j are O atoms, force is on fictitious atom & partitioned
-	  // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
-	  // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
-	  // preserves total force and torque on water molecule
-	  // virial = sum(r x F) where each water's atoms are near xi and xj
-	  // vlist stores 2,4,6 atoms whose forces contribute to virial
-
-	  if (itype != typeO) {
-	    f[i][0] += delx * cforce;
-	    f[i][1] += dely * cforce;
-	    f[i][2] += delz * cforce;
+          // if i,j are not O atoms, force is applied directly
+          // if i or j are O atoms, force is on fictitious atom & partitioned
+          // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+          // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+          // preserves total force and torque on water molecule
+          // virial = sum(r x F) where each water's atoms are near xi and xj
+          // vlist stores 2,4,6 atoms whose forces contribute to virial
 
-	  } else {
+          if (itype != typeO) {
+            f[i][0] += delx * cforce;
+            f[i][1] += dely * cforce;
+            f[i][2] += delz * cforce;
+
+          } else {
             fd[0] = delx*cforce;
             fd[1] = dely*cforce;
             fd[2] = delz*cforce;
@@ -933,15 +951,15 @@
             f[iH2][2] += fH[2];
           }
 
-	  if (jtype != typeO) {
-	    f[j][0] -= delx * cforce;
-	    f[j][1] -= dely * cforce;
-	    f[j][2] -= delz * cforce;
-
-	  } else {
-	    fd[0] = -delx*cforce;
-	    fd[1] = -dely*cforce;
-	    fd[2] = -delz*cforce;
+          if (jtype != typeO) {
+            f[j][0] -= delx * cforce;
+            f[j][1] -= dely * cforce;
+            f[j][2] -= delz * cforce;
+
+          } else {
+            fd[0] = -delx*cforce;
+            fd[1] = -dely*cforce;
+            fd[2] = -delz*cforce;
 
             fO[0] = fd[0]*(1 - alpha);
             fO[1] = fd[1]*(1 - alpha);
@@ -951,19 +969,19 @@
             fH[1] = 0.5 * alpha * fd[1];
             fH[2] = 0.5 * alpha * fd[2];
 
-	    f[j][0] += fO[0];
-	    f[j][1] += fO[1];
-	    f[j][2] += fO[2];
-
-	    f[jH1][0] += fH[0];
-	    f[jH1][1] += fH[1];
-	    f[jH1][2] += fH[2];
-
-	    f[jH2][0] += fH[0];
-	    f[jH2][1] += fH[1];
-	    f[jH2][2] += fH[2];
+            f[j][0] += fO[0];
+            f[j][1] += fO[1];
+            f[j][2] += fO[2];
+
+            f[jH1][0] += fH[0];
+            f[jH1][1] += fH[1];
+            f[jH1][2] += fH[2];
+
+            f[jH2][0] += fH[0];
+            f[jH2][1] += fH[1];
+            f[jH2][2] += fH[2];
           }
-	}
+        }
       }
     }
   }
@@ -979,8 +997,8 @@
   int iH1,iH2,jH1,jH2;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul;
   double r2inv,forcecoul,forcelj,cforce, respa_coul, respa_lj, frespa,fvirial;
-  double fO[3],fH[3],fd[3],v[6],xH1[3],xH2[3];// f1[3];
-  double *x1,*x2;
+  double fO[3],fH[3],fd[3],v[6];
+  double *x1,*x2,*xH1,*xH2;
   int *ilist,*jlist,*numneigh,**firstneigh;
   double rsq,qri;
   int respa_flag;
@@ -1048,14 +1066,19 @@
     itype = type[i];
     if (itype == typeO) {
       if (hneigh[i][0] < 0) {
-        hneigh[i][0] = iH1 = atom->map(tag[i] + 1);
-        hneigh[i][1] = iH2 = atom->map(tag[i] + 2);
-        hneigh[i][2] = 1;
+        iH1 = atom->map(tag[i] + 1);
+        iH2 = atom->map(tag[i] + 2);
         if (iH1 == -1 || iH2 == -1)
           error->one(FLERR,"TIP4P hydrogen is missing");
         if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
           error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+        // set iH1,iH2 to closest image to O
+        iH1 = domain->closest_image(i,iH1);
+        iH2 = domain->closest_image(i,iH2);
         compute_newsite(x[i],x[iH1],x[iH2],newsite[i]);
+        hneigh[i][0] = iH1;
+        hneigh[i][1] = iH2;
+        hneigh[i][2] = 1;
       } else {
         iH1 = hneigh[i][0];
         iH2 = hneigh[i][1];
@@ -1096,8 +1119,8 @@
         r2inv = 1.0/rsq;
         register double rn = r2inv*r2inv*r2inv;
         if (respa_flag) respa_lj = ni == 0 ?                 // correct for respa
-            frespa*rn*(rn*lj1i[jtype]-lj2i[jtype]) :
-            frespa*rn*(rn*lj1i[jtype]-lj2i[jtype])*special_lj[ni];
+                          frespa*rn*(rn*lj1i[jtype]-lj2i[jtype]) :
+                          frespa*rn*(rn*lj1i[jtype]-lj2i[jtype])*special_lj[ni];
         if (order6) {                                        // long-range form
           if (!ndisptablebits || rsq <= tabinnerdispsq) {
             register double x2 = g2*rsq, a2 = 1.0/x2;
@@ -1145,17 +1168,17 @@
         }
 
         forcelj *= r2inv;
-	f[i][0] += delx*forcelj;
-	f[i][1] += dely*forcelj;
-	f[i][2] += delz*forcelj;
-	f[j][0] -= delx*forcelj;
-	f[j][1] -= dely*forcelj;
-	f[j][2] -= delz*forcelj;
+        f[i][0] += delx*forcelj;
+        f[i][1] += dely*forcelj;
+        f[i][2] += delz*forcelj;
+        f[j][0] -= delx*forcelj;
+        f[j][1] -= dely*forcelj;
+        f[j][2] -= delz*forcelj;
 
         if (evflag) {
           fvirial = forcelj + respa_lj*r2inv;
           ev_tally(i,j,nlocal,newton_pair,
-	           evdwl,0.0,fvirial,delx,dely,delz);
+                   evdwl,0.0,fvirial,delx,dely,delz);
         }
       }
 
@@ -1165,16 +1188,21 @@
 
       if (rsq < cut_coulsqplus) {
         if (itype == typeO || jtype == typeO) {
-	  if (jtype == typeO) {
+          if (jtype == typeO) {
             if (hneigh[j][0] < 0) {
-              hneigh[j][0] = jH1 = atom->map(tag[j] + 1);
-              hneigh[j][1] = jH2 = atom->map(tag[j] + 2);
-              hneigh[j][2] = 1;
+              jH1 = atom->map(tag[j] + 1);
+              jH2 = atom->map(tag[j] + 2);
               if (jH1 == -1 || jH2 == -1)
                 error->one(FLERR,"TIP4P hydrogen is missing");
               if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
                 error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+              // set jH1,jH2 to closest image to O
+              jH1 = domain->closest_image(j,jH1);
+              jH2 = domain->closest_image(j,jH2);
               compute_newsite(x[j],x[jH1],x[jH2],newsite[j]);
+              hneigh[j][0] = jH1;
+              hneigh[j][1] = jH2;
+              hneigh[j][2] = 1;
             } else {
               jH1 = hneigh[j][0];
               jH2 = hneigh[j][1];
@@ -1184,14 +1212,14 @@
               }
             }
             x2 = newsite[j];
-	  } else x2 = x[j];
-	  delx = x1[0] - x2[0];
-	  dely = x1[1] - x2[1];
-	  delz = x1[2] - x2[2];
-	  rsq = delx*delx + dely*dely + delz*delz;
+          } else x2 = x[j];
+          delx = x1[0] - x2[0];
+          dely = x1[1] - x2[1];
+          delz = x1[2] - x2[2];
+          rsq = delx*delx + dely*dely + delz*delz;
         }
 
-	// test current rsq against cutoff and compute Coulombic force
+        // test current rsq against cutoff and compute Coulombic force
         if ((rsq < cut_coulsq) && order1) {
 
           frespa = 1.0;                                       // check whether and how to compute respa corrections
@@ -1245,20 +1273,20 @@
           fvirial = (forcecoul + respa_coul) * r2inv;
 
           // if i,j are not O atoms, force is applied directly
-	  // if i or j are O atoms, force is on fictitious atom & partitioned
-	  // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
-	  // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
-	  // preserves total force and torque on water molecule
-	  // virial = sum(r x F) where each water's atoms are near xi and xj
-	  // vlist stores 2,4,6 atoms whose forces contribute to virial
+          // if i or j are O atoms, force is on fictitious atom & partitioned
+          // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+          // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+          // preserves total force and torque on water molecule
+          // virial = sum(r x F) where each water's atoms are near xi and xj
+          // vlist stores 2,4,6 atoms whose forces contribute to virial
 
-	  n = 0;
+          n = 0;
           key = 0;
 
-	  if (itype != typeO) {
-	    f[i][0] += delx * cforce;
+          if (itype != typeO) {
+            f[i][0] += delx * cforce;
             f[i][1] += dely * cforce;
-	    f[i][2] += delz * cforce;
+            f[i][2] += delz * cforce;
 
             if (vflag) {
               v[0] = x[i][0] * delx * fvirial;
@@ -1268,9 +1296,9 @@
               v[4] = x[i][0] * delz * fvirial;
               v[5] = x[i][1] * delz * fvirial;
             }
-          vlist[n++] = i;
+            vlist[n++] = i;
 
-	  } else {
+          } else {
             key += 1;
             fd[0] = delx*cforce;
             fd[1] = dely*cforce;
@@ -1296,7 +1324,7 @@
             f[iH2][1] += fH[1];
             f[iH2][2] += fH[2];
 
-	    if (vflag) {
+            if (vflag) {
               fd[0] = delx*fvirial;
               fd[1] = dely*fvirial;
               fd[2] = delz*fvirial;
@@ -1309,42 +1337,41 @@
               fH[1] = 0.5 * alpha * fd[1];
               fH[2] = 0.5 * alpha * fd[2];
 
-	      domain->closest_image(x[i],x[iH1],xH1);
-	      domain->closest_image(x[i],x[iH2],xH2);
+              xH1 = x[jH1];
+              xH2 = x[jH2];
+              v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
+              v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
+              v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
+              v[3] = x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
+              v[4] = x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
+              v[5] = x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
+            }
+            vlist[n++] = i;
+            vlist[n++] = iH1;
+            vlist[n++] = iH2;
+          }
+
+          if (jtype != typeO) {
+            f[j][0] -= delx * cforce;
+            f[j][1] -= dely * cforce;
+            f[j][2] -= delz * cforce;
 
-	      v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
-	      v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
-	      v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
-	      v[3] = x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
-	      v[4] = x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
-	      v[5] = x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
-	    }
-	    vlist[n++] = i;
-	    vlist[n++] = iH1;
-	    vlist[n++] = iH2;
-  	  }
-
-	  if (jtype != typeO) {
-	    f[j][0] -= delx * cforce;
-	    f[j][1] -= dely * cforce;
-	    f[j][2] -= delz * cforce;
-
-	    if (vflag) {
-	      v[0] -= x[j][0] * delx * fvirial;
-	      v[1] -= x[j][1] * dely * fvirial;
-	      v[2] -= x[j][2] * delz * fvirial;
-	      v[3] -= x[j][0] * dely * fvirial;
-	      v[4] -= x[j][0] * delz * fvirial;
-	      v[5] -= x[j][1] * delz * fvirial;
+            if (vflag) {
+              v[0] -= x[j][0] * delx * fvirial;
+              v[1] -= x[j][1] * dely * fvirial;
+              v[2] -= x[j][2] * delz * fvirial;
+              v[3] -= x[j][0] * dely * fvirial;
+              v[4] -= x[j][0] * delz * fvirial;
+              v[5] -= x[j][1] * delz * fvirial;
             }
-	    vlist[n++] = j;
+            vlist[n++] = j;
 
-	  } else {
+          } else {
             key += 2;
 
-	    fd[0] = -delx*cforce;
-	    fd[1] = -dely*cforce;
-	    fd[2] = -delz*cforce;
+            fd[0] = -delx*cforce;
+            fd[1] = -dely*cforce;
+            fd[2] = -delz*cforce;
 
             fO[0] = fd[0]*(1 - alpha);
             fO[1] = fd[1]*(1 - alpha);
@@ -1354,23 +1381,23 @@
             fH[1] = 0.5 * alpha * fd[1];
             fH[2] = 0.5 * alpha * fd[2];
 
-	    f[j][0] += fO[0];
-	    f[j][1] += fO[1];
-	    f[j][2] += fO[2];
-
-	    f[jH1][0] += fH[0];
-	    f[jH1][1] += fH[1];
-	    f[jH1][2] += fH[2];
-
-	    f[jH2][0] += fH[0];
-	    f[jH2][1] += fH[1];
-	    f[jH2][2] += fH[2];
-
-	    if (vflag) {
-
-	      fd[0] = -delx*fvirial;
-	      fd[1] = -dely*fvirial;
-	      fd[2] = -delz*fvirial;
+            f[j][0] += fO[0];
+            f[j][1] += fO[1];
+            f[j][2] += fO[2];
+
+            f[jH1][0] += fH[0];
+            f[jH1][1] += fH[1];
+            f[jH1][2] += fH[2];
+
+            f[jH2][0] += fH[0];
+            f[jH2][1] += fH[1];
+            f[jH2][2] += fH[2];
+
+            if (vflag) {
+
+              fd[0] = -delx*fvirial;
+              fd[1] = -dely*fvirial;
+              fd[2] = -delz*fvirial;
 
               fO[0] = fd[0]*(1 - alpha);
               fO[1] = fd[1]*(1 - alpha);
@@ -1380,20 +1407,20 @@
               fH[1] = 0.5 * alpha * fd[1];
               fH[2] = 0.5 * alpha * fd[2];
 
-	      domain->closest_image(x[j],x[jH1],xH1);
-	      domain->closest_image(x[j],x[jH2],xH2);
+              xH1 = x[jH1];
+              xH2 = x[jH2];
 
-	      v[0] += x[j][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
-	      v[1] += x[j][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
-	      v[2] += x[j][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
-	      v[3] += x[j][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
-	      v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
-	      v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
+              v[0] += x[j][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
+              v[1] += x[j][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
+              v[2] += x[j][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
+              v[3] += x[j][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
+              v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
+              v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
             }
       	    vlist[n++] = j;
-	    vlist[n++] = jH1;
-	    vlist[n++] = jH2;
-	  }
+            vlist[n++] = jH1;
+            vlist[n++] = jH2;
+          }
 
           if (evflag) ev_tally_tip4p(key,vlist,v,ecoul,alpha);
         }
diff -Naur lammps-19May17/src/KSPACE/pppm.cpp lammps-20Jun17/src/KSPACE/pppm.cpp
--- lammps-19May17/src/KSPACE/pppm.cpp	2017-03-28 12:53:42.000000000 -0600
+++ lammps-20Jun17/src/KSPACE/pppm.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -82,6 +82,7 @@
 
   pppmflag = 1;
   group_group_enable = 1;
+  triclinic = domain->triclinic;
 
   accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
 
diff -Naur lammps-19May17/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi lammps-20Jun17/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
--- lammps-19May17/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi	2017-06-16 16:53:34.045346000 -0600
@@ -8,7 +8,7 @@
 
 CC =		mpiicpc 
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
-CCFLAGS =	-g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload \
+CCFLAGS =	-qopenmp -DLAMMPS_MEMALIGN=64 -qno-offload \
                 -fno-alias -ansi-alias -restrict $(OPTFLAGS)
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
diff -Naur lammps-19May17/src/MAKE/OPTIONS/Makefile.intel_knl_coprocessor lammps-20Jun17/src/MAKE/OPTIONS/Makefile.intel_knl_coprocessor
--- lammps-19May17/src/MAKE/OPTIONS/Makefile.intel_knl_coprocessor	2016-12-13 17:00:07.000000000 -0700
+++ lammps-20Jun17/src/MAKE/OPTIONS/Makefile.intel_knl_coprocessor	2017-06-16 16:53:34.045346000 -0600
@@ -8,7 +8,7 @@
 
 CC =		mpiicpc 
 MIC_OPT =       -qoffload-arch=mic-avx512 -fp-model fast=2
-CCFLAGS =	-g -O3 -qopenmp -DLMP_INTEL_OFFLOAD -DLAMMPS_MEMALIGN=64 \
+CCFLAGS =	-O3 -qopenmp -DLMP_INTEL_OFFLOAD -DLAMMPS_MEMALIGN=64 \
                 -xHost -fno-alias -ansi-alias -restrict \
                 -qoverride-limits $(MIC_OPT)
 SHFLAGS =	-fPIC
diff -Naur lammps-19May17/src/MAKE/OPTIONS/Makefile.knl lammps-20Jun17/src/MAKE/OPTIONS/Makefile.knl
--- lammps-19May17/src/MAKE/OPTIONS/Makefile.knl	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/src/MAKE/OPTIONS/Makefile.knl	2017-06-16 16:53:34.045346000 -0600
@@ -8,7 +8,7 @@
 
 CC =		mpiicpc
 OPTFLAGS =      -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
-CCFLAGS =	-g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload \
+CCFLAGS =	-qopenmp -DLAMMPS_MEMALIGN=64 -qno-offload \
                 -fno-alias -ansi-alias -restrict $(OPTFLAGS)
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
diff -Naur lammps-19May17/src/MANYBODY/pair_airebo.cpp lammps-20Jun17/src/MANYBODY/pair_airebo.cpp
--- lammps-19May17/src/MANYBODY/pair_airebo.cpp	2017-05-18 09:16:05.000000000 -0600
+++ lammps-20Jun17/src/MANYBODY/pair_airebo.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -1615,6 +1615,10 @@
 
       if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);
 
+      // due to kronecker(ktype, 0) term in contribution
+      // to NconjtmpI and later Nijconj
+      if (ktype != 0) continue;
+
       tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)/rikmag;
       f[atomi][0] -= tmp2*rik[0];
       f[atomi][1] -= tmp2*rik[1];
@@ -1678,6 +1682,10 @@
 
       if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);
 
+      // due to kronecker(ltype, 0) term in contribution
+      // to NconjtmpJ and later Nijconj
+      if (ltype != 0) continue;
+
       tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)/rjlmag;
       f[atomj][0] -= tmp2*rjl[0];
       f[atomj][1] -= tmp2*rjl[1];
@@ -1960,6 +1968,10 @@
 
         if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);
 
+        // due to kronecker(ktype, 0) term in contribution
+        // to NconjtmpI and later Nijconj
+        if (ktype != 0) continue;
+
         tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)*Etmp/rikmag;
         f[atomi][0] -= tmp2*rik[0];
         f[atomi][1] -= tmp2*rik[1];
@@ -2023,6 +2035,10 @@
 
         if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);
 
+        // due to kronecker(ltype, 0) term in contribution
+        // to NconjtmpJ and later Nijconj
+        if (ltype != 0) continue;
+
         tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)*Etmp/rjlmag;
         f[atomj][0] -= tmp2*rjl[0];
         f[atomj][1] -= tmp2*rjl[1];
@@ -2560,6 +2576,10 @@
 
         if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);
 
+        // due to kronecker(ktype, 0) term in contribution
+        // to NconjtmpI and later Nijconj
+        if (ktype != 0) continue;
+
         tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)/rikmag;
         f[atomi][0] -= tmp2*rik[0];
         f[atomi][1] -= tmp2*rik[1];
@@ -2623,6 +2643,10 @@
 
         if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);
 
+        // due to kronecker(ltype, 0) term in contribution
+        // to NconjtmpJ and later Nijconj
+        if (ltype != 0) continue;
+
         tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)/rjlmag;
         f[atomj][0] -= tmp2*rjl[0];
         f[atomj][1] -= tmp2*rjl[1];
@@ -2895,6 +2919,10 @@
 
           if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);
 
+          // due to kronecker(ktype, 0) term in contribution
+          // to NconjtmpI and later Nijconj
+          if (ktype != 0) continue;
+
           tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)*Etmp/rikmag;
           f[atomi][0] -= tmp2*rik[0];
           f[atomi][1] -= tmp2*rik[1];
@@ -2958,6 +2986,10 @@
 
           if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);
 
+          // due to kronecker(ltype, 0) term in contribution
+          // to NconjtmpJ and later Nijconj
+          if (ltype != 0) continue;
+
           tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)*Etmp/rjlmag;
           f[atomj][0] -= tmp2*rjl[0];
           f[atomj][1] -= tmp2*rjl[1];
diff -Naur lammps-19May17/src/MANYBODY/pair_comb3.cpp lammps-20Jun17/src/MANYBODY/pair_comb3.cpp
--- lammps-19May17/src/MANYBODY/pair_comb3.cpp	2016-03-22 07:45:31.000000000 -0600
+++ lammps-20Jun17/src/MANYBODY/pair_comb3.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -161,6 +161,8 @@
 void PairComb3::settings(int narg, char **arg)
 {
 
+  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
+
   if (strcmp(arg[0],"polar_on") == 0) {
     pol_flag = 1;
     if (comm->me == 0 && screen) fprintf(screen,
diff -Naur lammps-19May17/src/MANYBODY/pair_eam.cpp lammps-20Jun17/src/MANYBODY/pair_eam.cpp
--- lammps-19May17/src/MANYBODY/pair_eam.cpp	2016-11-04 11:01:14.000000000 -0600
+++ lammps-20Jun17/src/MANYBODY/pair_eam.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -429,6 +429,7 @@
   // for funcfl could be multiple files
   // for setfl or fs, just one file
 
+  if (setflag[i][j] == 0) scale[i][j] = 1.0;
   scale[j][i] = scale[i][j];
 
   if (funcfl) {
diff -Naur lammps-19May17/src/MC/fix_gcmc.cpp lammps-20Jun17/src/MC/fix_gcmc.cpp
--- lammps-19May17/src/MC/fix_gcmc.cpp	2017-04-12 12:45:29.000000000 -0600
+++ lammps-20Jun17/src/MC/fix_gcmc.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -501,7 +501,7 @@
     if (ifix < 0) error->all(FLERR,"Fix gcmc rigid fix does not exist");
     fixrigid = modify->fix[ifix];
     int tmp;
-    if (onemols != (Molecule **) fixrigid->extract("onemol",tmp))
+    if (&onemols[imol] != (Molecule **) fixrigid->extract("onemol",tmp))
       error->all(FLERR,
                  "Fix gcmc and fix rigid/small not using "
                  "same molecule template ID");
@@ -516,7 +516,7 @@
     if (ifix < 0) error->all(FLERR,"Fix gcmc shake fix does not exist");
     fixshake = modify->fix[ifix];
     int tmp;
-    if (onemols != (Molecule **) fixshake->extract("onemol",tmp))
+    if (&onemols[imol] != (Molecule **) fixshake->extract("onemol",tmp))
       error->all(FLERR,"Fix gcmc and fix shake not using "
                  "same molecule template ID");
   }
@@ -595,6 +595,9 @@
       onemols[imol]->x[i][1] -= onemols[imol]->com[1];
       onemols[imol]->x[i][2] -= onemols[imol]->com[2];
     }
+    onemols[imol]->com[0] = 0;
+    onemols[imol]->com[1] = 0;
+    onemols[imol]->com[2] = 0;
 
   } else gas_mass = atom->mass[ngcmc_type];
 
@@ -1023,10 +1026,9 @@
   com_displace[1] = displace*ry;
   com_displace[2] = displace*rz;
 
-  int nlocal = atom->nlocal;
   if (regionflag) {
     int *mask = atom->mask;
-    for (int i = 0; i < nlocal; i++) {
+    for (int i = 0; i < atom->nlocal; i++) {
       if (atom->molecule[i] == translation_molecule) {
         mask[i] |= molecule_group_bit;
       } else {
@@ -1057,7 +1059,7 @@
   }
 
   double energy_after = 0.0;
-  for (int i = 0; i < nlocal; i++) {
+  for (int i = 0; i < atom->nlocal; i++) {
     if (atom->molecule[i] == translation_molecule) {
       coord[0] = x[i][0] + com_displace[0];
       coord[1] = x[i][1] + com_displace[1];
@@ -1074,7 +1076,7 @@
   if (energy_after_sum < MAXENERGYTEST &&
       random_equal->uniform() <
       exp(beta*(energy_before_sum - energy_after_sum))) {
-    for (int i = 0; i < nlocal; i++) {
+    for (int i = 0; i < atom->nlocal; i++) {
       if (atom->molecule[i] == translation_molecule) {
         x[i][0] += com_displace[0];
         x[i][1] += com_displace[1];
@@ -1109,9 +1111,8 @@
     error->warning(FLERR,"Energy of old configuration in "
                    "fix gcmc is > MAXENERGYTEST.");
 
-  int nlocal = atom->nlocal;
   int *mask = atom->mask;
-  for (int i = 0; i < nlocal; i++) {
+  for (int i = 0; i < atom->nlocal; i++) {
     if (atom->molecule[i] == rotation_molecule) {
       mask[i] |= molecule_group_bit;
     } else {
@@ -1144,7 +1145,7 @@
   imageint *image = atom->image;
   double energy_after = 0.0;
   int n = 0;
-  for (int i = 0; i < nlocal; i++) {
+  for (int i = 0; i < atom->nlocal; i++) {
     if (mask[i] & molecule_group_bit) {
       double xtmp[3];
       domain->unmap(x[i],image[i],xtmp);
@@ -1173,7 +1174,7 @@
       random_equal->uniform() <
       exp(beta*(energy_before_sum - energy_after_sum))) {
     int n = 0;
-    for (int i = 0; i < nlocal; i++) {
+    for (int i = 0; i < atom->nlocal; i++) {
       if (mask[i] & molecule_group_bit) {
         image[i] = imagezero;
         x[i][0] = atom_coord[n][0];
@@ -1396,12 +1397,13 @@
 
     // FixRigidSmall::set_molecule stores rigid body attributes
     // FixShake::set_molecule stores shake info for molecule
-    
-    if (rigidflag)
-      fixrigid->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
-    else if (shakeflag)
-      fixshake->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
 
+    for (int submol = 0; submol < nmol; ++submol) {
+      if (rigidflag)
+        fixrigid->set_molecule(nlocalprev,maxtag_all,submol,com_coord,vnew,quat);
+      else if (shakeflag)
+        fixshake->set_molecule(nlocalprev,maxtag_all,submol,com_coord,vnew,quat);
+    }
     atom->natoms += natoms_per_molecule;
     if (atom->natoms < 0)
       error->all(FLERR,"Too many total atoms");
@@ -1689,10 +1691,9 @@
   com_displace[1] = displace*ry;
   com_displace[2] = displace*rz;
 
-  int nlocal = atom->nlocal;
   if (regionflag) {
     int *mask = atom->mask;
-    for (int i = 0; i < nlocal; i++) {
+    for (int i = 0; i < atom->nlocal; i++) {
       if (atom->molecule[i] == translation_molecule) {
         mask[i] |= molecule_group_bit;
       } else {
@@ -1722,7 +1723,7 @@
     com_displace[2] = displace*rz;
   }
 
-  for (int i = 0; i < nlocal; i++) {
+  for (int i = 0; i < atom->nlocal; i++) {
     if (atom->molecule[i] == translation_molecule) {
       x[i][0] += com_displace[0];
       x[i][1] += com_displace[1];
@@ -1741,7 +1742,7 @@
     energy_stored = energy_after;
   } else {
     energy_stored = energy_before;
-    for (int i = 0; i < nlocal; i++) {
+    for (int i = 0; i < atom->nlocal; i++) {
       if (atom->molecule[i] == translation_molecule) {
         x[i][0] -= com_displace[0];
         x[i][1] -= com_displace[1];
@@ -1766,9 +1767,8 @@
 
   double energy_before = energy_stored;
 
-  int nlocal = atom->nlocal;
   int *mask = atom->mask;
-  for (int i = 0; i < nlocal; i++) {
+  for (int i = 0; i < atom->nlocal; i++) {
     if (atom->molecule[i] == rotation_molecule) {
       mask[i] |= molecule_group_bit;
     } else {
@@ -1801,7 +1801,7 @@
   imageint *image = atom->image;
   imageint image_orig[natoms_per_molecule];
   int n = 0;
-  for (int i = 0; i < nlocal; i++) {
+  for (int i = 0; i < atom->nlocal; i++) {
     if (mask[i] & molecule_group_bit) {
       atom_coord[n][0] = x[i][0];
       atom_coord[n][1] = x[i][1];
@@ -1834,7 +1834,7 @@
   } else {
     energy_stored = energy_before;
     int n = 0;
-    for (int i = 0; i < nlocal; i++) {
+    for (int i = 0; i < atom->nlocal; i++) {
       if (mask[i] & molecule_group_bit) {
         x[i][0] = atom_coord[n][0];
         x[i][1] = atom_coord[n][1];
@@ -2059,11 +2059,12 @@
   // FixRigidSmall::set_molecule stores rigid body attributes
   // FixShake::set_molecule stores shake info for molecule
 
-  if (rigidflag)
-    fixrigid->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
-  else if (shakeflag)
-    fixshake->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
-
+  for (int submol = 0; submol < nmol; ++submol) {
+    if (rigidflag)
+      fixrigid->set_molecule(nlocalprev,maxtag_all,submol,com_coord,vnew,quat);
+    else if (shakeflag)
+      fixshake->set_molecule(nlocalprev,maxtag_all,submol,com_coord,vnew,quat);
+  }
   atom->natoms += natoms_per_molecule;
   if (atom->natoms < 0)
     error->all(FLERR,"Too many total atoms");
diff -Naur lammps-19May17/src/MC/pair_dsmc.cpp lammps-20Jun17/src/MC/pair_dsmc.cpp
--- lammps-19May17/src/MC/pair_dsmc.cpp	2017-05-18 09:16:05.000000000 -0600
+++ lammps-20Jun17/src/MC/pair_dsmc.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -93,9 +93,9 @@
     int ycell = static_cast<int>((x[i][1] - domain->boxlo[1])/celly);
     int zcell = static_cast<int>((x[i][2] - domain->boxlo[2])/cellz);
 
-    if ((xcell < 0) or (xcell > ncellsx-1) or
-        (ycell < 0) or (ycell > ncellsy-1) or
-        (zcell < 0) or (zcell > ncellsz-1)) continue;
+    if ((xcell < 0) || (xcell > ncellsx-1) ||
+        (ycell < 0) || (ycell > ncellsy-1) ||
+        (zcell < 0) || (zcell > ncellsz-1)) continue;
 
     int icell = xcell + ycell*ncellsx + zcell*ncellsx*ncellsy;
     itype = type[i];
@@ -146,7 +146,7 @@
         double num_of_collisions_double = number_of_A * number_of_B *
           weighting * Vs_max * update->dt / vol;
 
-        if ((itype == jtype) and number_of_B)
+        if ((itype == jtype) && number_of_B)
           num_of_collisions_double *=
             0.5 * double(number_of_B - 1) / double(number_of_B);
 
@@ -161,8 +161,8 @@
         // perform collisions on pairs of particles in icell
 
         for (int k = 0; k < num_of_collisions; k++) {
-          if ((number_of_A < 1) or (number_of_B < 1)) break;
-          if ((itype == jtype) and (number_of_A < 2)) break;
+          if ((number_of_A < 1) || (number_of_B < 1)) break;
+          if ((itype == jtype) && (number_of_A < 2)) break;
           int ith_A = static_cast<int>(random->uniform()*number_of_A);
           int jth_B = static_cast<int>(random->uniform()*number_of_B);
           int i = particle_list[itype][ith_A];
diff -Naur lammps-19May17/src/PYTHON/fix_python.cpp lammps-20Jun17/src/PYTHON/fix_python.cpp
--- lammps-19May17/src/PYTHON/fix_python.cpp	2017-05-18 11:16:39.000000000 -0600
+++ lammps-20Jun17/src/PYTHON/fix_python.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -47,6 +47,8 @@
     selected_callback = POST_FORCE;
   } else if (strcmp(arg[4],"end_of_step") == 0) {
     selected_callback = END_OF_STEP;
+  } else {
+    error->all(FLERR,"Unsupported callback name for fix/python");
   }
 
   // get Python function
diff -Naur lammps-19May17/src/PYTHON/pair_python.cpp lammps-20Jun17/src/PYTHON/pair_python.cpp
--- lammps-19May17/src/PYTHON/pair_python.cpp	2017-05-18 11:16:39.000000000 -0600
+++ lammps-20Jun17/src/PYTHON/pair_python.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -41,6 +41,7 @@
   restartinfo = 0;
   one_coeff = 1;
   reinitflag = 0;
+  cut_global = 0.0;
 
   py_potential = NULL;
   skip_types = NULL;
diff -Naur lammps-19May17/src/PYTHON/python_impl.cpp lammps-20Jun17/src/PYTHON/python_impl.cpp
--- lammps-19May17/src/PYTHON/python_impl.cpp	2017-05-18 11:16:39.000000000 -0600
+++ lammps-20Jun17/src/PYTHON/python_impl.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -35,6 +35,12 @@
 
 PythonImpl::PythonImpl(LAMMPS *lmp) : Pointers(lmp)
 {
+  ninput = noutput = 0;
+  istr = NULL;
+  ostr = NULL;
+  format = NULL;
+  length_longstr = 0;
+
   // pfuncs stores interface info for each Python function
 
   nfunc = 0;
@@ -307,6 +313,9 @@
       }
     } else if (itype == PTR) {
       pValue = PY_VOID_POINTER(lmp);
+    } else {
+      PyGILState_Release(gstate);
+      error->all(FLERR,"Unsupported variable type");
     }
     PyTuple_SetItem(pArgs,i,pValue);
   }
diff -Naur lammps-19May17/src/Purge.list lammps-20Jun17/src/Purge.list
--- lammps-19May17/src/Purge.list	2017-05-11 09:27:36.000000000 -0600
+++ lammps-20Jun17/src/Purge.list	2017-06-15 11:13:46.229555000 -0600
@@ -16,6 +16,11 @@
 style_neigh_bin.h
 style_neigh_pair.h
 style_neigh_stencil.h
+# deleted on 6 June 2017
+pair_lj_sf.cpp
+pair_lj_sf.h
+pair_lj_sf_omp.cpp
+pair_lj_sf_omp.h
 # deleted on 4 May 2017
 dump_custom_vtk.cpp
 dump_custom_vtk.h
diff -Naur lammps-19May17/src/REPLICA/fix_neb.cpp lammps-20Jun17/src/REPLICA/fix_neb.cpp
--- lammps-19May17/src/REPLICA/fix_neb.cpp	2017-01-03 16:36:00.000000000 -0700
+++ lammps-20Jun17/src/REPLICA/fix_neb.cpp	2017-06-20 08:07:49.294097000 -0600
@@ -27,25 +27,91 @@
 #include "memory.h"
 #include "error.h"
 #include "force.h"
+#include "math_const.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
+using namespace MathConst;
 
 enum{SINGLE_PROC_DIRECT,SINGLE_PROC_MAP,MULTI_PROC};
 
+#define BUFSIZE 8
+
 /* ---------------------------------------------------------------------- */
 
 FixNEB::FixNEB(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg), id_pe(NULL), pe(NULL), xprev(NULL), xnext(NULL), 
-  tangent(NULL), xsend(NULL), xrecv(NULL), tagsend(NULL), tagrecv(NULL), 
-  xsendall(NULL), xrecvall(NULL), tagsendall(NULL), tagrecvall(NULL), 
-  counts(NULL), displacements(NULL)
+  Fix(lmp, narg, arg),
+  id_pe(NULL), pe(NULL), nlenall(NULL), xprev(NULL), xnext(NULL),
+  fnext(NULL), springF(NULL), tangent(NULL), xsend(NULL), xrecv(NULL),
+  fsend(NULL), frecv(NULL), tagsend(NULL), tagrecv(NULL),
+  xsendall(NULL), xrecvall(NULL), fsendall(NULL), frecvall(NULL),
+  tagsendall(NULL), tagrecvall(NULL), counts(NULL),
+  displacements(NULL)
 {
-  if (narg != 4) error->all(FLERR,"Illegal fix neb command");
+
+  if (narg < 4) error->all(FLERR,"Illegal fix neb command");
 
   kspring = force->numeric(FLERR,arg[3]);
   if (kspring <= 0.0) error->all(FLERR,"Illegal fix neb command");
 
+  // optional params
+
+  NEBLongRange = false;
+  StandardNEB = true;
+  PerpSpring = FreeEndIni = FreeEndFinal = false;
+  FreeEndFinalWithRespToEIni = FinalAndInterWithRespToEIni = false;
+  kspringPerp = 0.0;
+  kspringIni = 1.0;
+  kspringFinal = 1.0;
+
+  int iarg = 4;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"parallel") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix neb command");
+      if (strcmp(arg[iarg+1],"ideal") == 0) {
+        NEBLongRange = true;
+        StandardNEB = false;
+      } else if (strcmp(arg[iarg+1],"neigh") == 0) {
+        NEBLongRange = false;
+        StandardNEB = true;
+      } else error->all(FLERR,"Illegal fix neb command");
+      iarg += 2;
+
+    } else if (strcmp(arg[iarg],"perp") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix neb command");
+      PerpSpring = true;
+      kspringPerp = force->numeric(FLERR,arg[iarg+1]);
+      if (kspringPerp == 0.0) PerpSpring = false;
+      if (kspringPerp < 0.0) error->all(FLERR,"Illegal fix neb command");
+      iarg += 2;
+
+    } else if (strcmp (arg[iarg],"end") == 0) {
+      if (iarg+3 > narg) error->all(FLERR,"Illegal fix neb command");
+      if (strcmp(arg[iarg+1],"first") == 0) {
+        FreeEndIni = true;
+	kspringIni = force->numeric(FLERR,arg[iarg+2]);
+      } else if (strcmp(arg[iarg+1],"last") == 0) {
+        FreeEndFinal = true;
+        FinalAndInterWithRespToEIni = false;
+        FreeEndFinalWithRespToEIni = false;
+	kspringFinal = force->numeric(FLERR,arg[iarg+2]);
+      } else if (strcmp(arg[iarg+1],"last/efirst") == 0) {
+        FreeEndFinal = false;
+        FinalAndInterWithRespToEIni = false;
+        FreeEndFinalWithRespToEIni = true;
+	kspringFinal = force->numeric(FLERR,arg[iarg+2]);
+      } else if (strcmp(arg[iarg+1],"last/efirst/middle") == 0) {
+        FreeEndFinal = false;
+        FinalAndInterWithRespToEIni = true;
+        FreeEndFinalWithRespToEIni = true;
+	kspringFinal = force->numeric(FLERR,arg[iarg+2]);
+      } else error->all(FLERR,"Illegal fix neb command");
+
+      iarg += 3;
+    
+    } else error->all(FLERR,"Illegal fix neb command");
+  }
+
   // nreplica = number of partitions
   // ireplica = which world I am in universe
   // nprocs_universe = # of procs in all replicase
@@ -62,7 +128,18 @@
   else procprev = -1;
   if (ireplica < nreplica-1) procnext = universe->root_proc[ireplica+1];
   else procnext = -1;
+
   uworld = universe->uworld;
+  int *iroots = new int[nreplica];
+  MPI_Group uworldgroup,rootgroup;
+  if (NEBLongRange) {
+    for (int i=0; i<nreplica; i++)
+      iroots[i] = universe->root_proc[i];
+    MPI_Comm_group(uworld, &uworldgroup);
+    MPI_Group_incl(uworldgroup, nreplica, iroots, &rootgroup);
+    MPI_Comm_create(uworld, rootgroup, &rootworld);
+  }
+  delete [] iroots;
 
   // create a new compute pe style
   // id = fix-ID + pe, compute group = all
@@ -81,15 +158,8 @@
 
   // initialize local storage
 
-  maxlocal = 0;
-  ntotal = 0;
-
-  xprev = xnext = tangent = NULL;
-  xsend = xrecv = NULL;
-  tagsend = tagrecv = NULL;
-  xsendall = xrecvall = NULL;
-  tagsendall = tagrecvall = NULL;
-  counts = displacements = NULL;
+  maxlocal = -1;
+  ntotal = -1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -102,19 +172,29 @@
   memory->destroy(xprev);
   memory->destroy(xnext);
   memory->destroy(tangent);
-
+  memory->destroy(fnext);
+  memory->destroy(springF);
   memory->destroy(xsend);
   memory->destroy(xrecv);
+  memory->destroy(fsend);
+  memory->destroy(frecv);
   memory->destroy(tagsend);
   memory->destroy(tagrecv);
 
   memory->destroy(xsendall);
   memory->destroy(xrecvall);
+  memory->destroy(fsendall);
+  memory->destroy(frecvall);
   memory->destroy(tagsendall);
   memory->destroy(tagrecvall);
 
   memory->destroy(counts);
   memory->destroy(displacements);
+
+  if (NEBLongRange) {
+    if (rootworld != MPI_COMM_NULL) MPI_Comm_free(&rootworld);
+    memory->destroy(nlenall);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -148,7 +228,7 @@
   // comm mode for inter-replica exchange of coords
 
   if (nreplica == nprocs_universe &&
-      nebatoms == atom->natoms && atom->sortfreq == 0) 
+      nebatoms == atom->natoms && atom->sortfreq == 0)
     cmode = SINGLE_PROC_DIRECT;
   else if (nreplica == nprocs_universe) cmode = SINGLE_PROC_MAP;
   else cmode = MULTI_PROC;
@@ -158,11 +238,13 @@
   if (atom->natoms > MAXSMALLINT) error->all(FLERR,"Too many atoms for NEB");
   ntotal = atom->natoms;
 
-  if (atom->nlocal > maxlocal) reallocate();
+  if (atom->nmax > maxlocal) reallocate();
 
   if (MULTI_PROC && counts == NULL) {
     memory->create(xsendall,ntotal,3,"neb:xsendall");
     memory->create(xrecvall,ntotal,3,"neb:xrecvall");
+    memory->create(fsendall,ntotal,3,"neb:fsendall");
+    memory->create(frecvall,ntotal,3,"neb:frecvall");
     memory->create(tagsendall,ntotal,"neb:tagsendall");
     memory->create(tagrecvall,ntotal,"neb:tagrecvall");
     memory->create(counts,nprocs,"neb:counts");
@@ -185,19 +267,15 @@
 
 void FixNEB::min_post_force(int vflag)
 {
-  double vprev,vnext,vmax,vmin;
-  double delx,dely,delz;
-  double delta1[3],delta2[3];
-
-  // veng = PE of this replica
-  // vprev,vnext = PEs of adjacent replicas
-  // only proc 0 in each replica communicates
+  double vprev,vnext;
+  double delxp,delyp,delzp,delxn,delyn,delzn;
+  double vIni=0.0;
 
   vprev = vnext = veng = pe->compute_scalar();
 
-  if (ireplica < nreplica-1 && me == 0) 
+  if (ireplica < nreplica-1 && me == 0)
     MPI_Send(&veng,1,MPI_DOUBLE,procnext,0,uworld);
-  if (ireplica > 0 && me == 0) 
+  if (ireplica > 0 && me == 0)
     MPI_Recv(&vprev,1,MPI_DOUBLE,procprev,0,uworld,MPI_STATUS_IGNORE);
 
   if (ireplica > 0 && me == 0)
@@ -210,6 +288,31 @@
     MPI_Bcast(&vnext,1,MPI_DOUBLE,0,world);
   }
 
+  if (FreeEndFinal && ireplica == nreplica-1 && (update->ntimestep == 0)) EFinalIni = veng;
+
+  if (ireplica == 0) vIni=veng;
+
+  if (FreeEndFinalWithRespToEIni) {
+    if (me == 0) {
+      int procFirst;
+      procFirst=universe->root_proc[0];
+      MPI_Bcast(&vIni,1,MPI_DOUBLE,procFirst,uworld);
+    }
+    if (cmode == MULTI_PROC) {
+      MPI_Bcast(&vIni,1,MPI_DOUBLE,0,world);
+    }
+  }
+
+  if (FreeEndIni && ireplica == 0 && (update->ntimestep == 0)) EIniIni = veng;
+  /*  if (FreeEndIni && ireplica == 0) {
+    //    if (me == 0 )
+      if (update->ntimestep == 0) {
+        EIniIni = veng;
+	//	if (cmode == MULTI_PROC)
+	// MPI_Bcast(&EIniIni,1,MPI_DOUBLE,0,world);
+      }
+      }*/
+
   // communicate atoms to/from adjacent replicas to fill xprev,xnext
 
   inter_replica_comm();
@@ -218,108 +321,146 @@
 
   pe->addstep(update->ntimestep+1);
 
-  // compute norm of GradV for log output
+  double **x = atom->x;
+  int *mask = atom->mask;
+  double dot = 0.0;
+  double prefactor = 0.0;
 
   double **f = atom->f;
   int nlocal = atom->nlocal;
 
-  double fsq = 0.0;
-  for (int i = 0; i < nlocal; i++)
-    fsq += f[i][0]*f[i][0] + f[i][1]*f[i][1] + f[i][2]*f[i][2];
-
-  MPI_Allreduce(&fsq,&gradvnorm,1,MPI_DOUBLE,MPI_SUM,world);
-  gradvnorm = sqrt(gradvnorm);
-
-  // first or last replica has no change to forces, just return
+  //calculating separation between images
 
-  if (ireplica == 0 || ireplica == nreplica-1) {
-    plen = nlen = 0.0;
-    return;
-  }
+  plen = 0.0;
+  nlen = 0.0;
+  double tlen = 0.0;
+  double gradnextlen = 0.0;
 
-  // tangent = unit tangent vector in 3N space
-  // based on delta vectors between atoms and their images in adjacent replicas
-  // use one or two delta vecs to compute tangent,
-  // depending on relative PEs of 3 replicas
-  // see Henkelman & Jonsson 2000 paper, eqs 8-11
+  dotgrad = gradlen = dotpath = dottangrad = 0.0;
 
-  double **x = atom->x;
-  int *mask = atom->mask;
+  if (ireplica == nreplica-1) {
 
-  if (vnext > veng && veng > vprev) {
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit) {
-        tangent[i][0] = xnext[i][0] - x[i][0];
-        tangent[i][1] = xnext[i][1] - x[i][1];
-        tangent[i][2] = xnext[i][2] - x[i][2];
-        domain->minimum_image(tangent[i]);
+        delxp = x[i][0] - xprev[i][0];
+        delyp = x[i][1] - xprev[i][1];
+        delzp = x[i][2] - xprev[i][2];
+        domain->minimum_image(delxp,delyp,delzp);
+        plen += delxp*delxp + delyp*delyp + delzp*delzp;
+        dottangrad += delxp* f[i][0]+ delyp*f[i][1]+delzp*f[i][2];
+        gradlen += f[i][0]*f[i][0] + f[i][1]*f[i][1] + f[i][2]*f[i][2];
+        if (FreeEndFinal||FreeEndFinalWithRespToEIni) {
+          tangent[i][0]=delxp;
+          tangent[i][1]=delyp;
+          tangent[i][2]=delzp;
+          tlen += tangent[i][0]*tangent[i][0] +
+            tangent[i][1]*tangent[i][1] + tangent[i][2]*tangent[i][2];
+          dot += f[i][0]*tangent[i][0] + f[i][1]*tangent[i][1] + 
+            f[i][2]*tangent[i][2];
+        }
       }
-  } else if (vnext < veng && veng < vprev) {
+
+  } else if (ireplica == 0) {
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit) {
-        tangent[i][0] = x[i][0] - xprev[i][0];
-        tangent[i][1] = x[i][1] - xprev[i][1];
-        tangent[i][2] = x[i][2] - xprev[i][2];
-        domain->minimum_image(tangent[i]);
+        delxn = xnext[i][0] - x[i][0];
+        delyn = xnext[i][1] - x[i][1];
+        delzn = xnext[i][2] - x[i][2];
+        domain->minimum_image(delxn,delyn,delzn);
+        nlen += delxn*delxn + delyn*delyn + delzn*delzn;
+        gradnextlen += fnext[i][0]*fnext[i][0]
+          + fnext[i][1]*fnext[i][1] +fnext[i][2] * fnext[i][2];
+        dotgrad += f[i][0]*fnext[i][0]
+          + f[i][1]*fnext[i][1] + f[i][2]*fnext[i][2];
+        dottangrad += delxn*f[i][0]+ delyn*f[i][1] + delzn*f[i][2];
+        gradlen += f[i][0]*f[i][0] + f[i][1]*f[i][1] + f[i][2]*f[i][2];
+        if (FreeEndIni) {
+          tangent[i][0]=delxn;
+          tangent[i][1]=delyn;
+          tangent[i][2]=delzn;
+          tlen += tangent[i][0]*tangent[i][0] + 
+            tangent[i][1]*tangent[i][1] + tangent[i][2]*tangent[i][2];
+          dot += f[i][0]*tangent[i][0] + f[i][1]*tangent[i][1] + 
+            f[i][2]*tangent[i][2];
+        }
       }
   } else {
-    vmax = MAX(fabs(vnext-veng),fabs(vprev-veng));
-    vmin = MIN(fabs(vnext-veng),fabs(vprev-veng));
+
+    // not the first or last replica
+
+    double vmax = MAX(fabs(vnext-veng),fabs(vprev-veng));
+    double vmin = MIN(fabs(vnext-veng),fabs(vprev-veng));
+
+
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit) {
-        delta1[0] = xnext[i][0] - x[i][0];
-        delta1[1] = xnext[i][1] - x[i][1];
-        delta1[2] = xnext[i][2] - x[i][2];
-        domain->minimum_image(delta1);
-        delta2[0] = x[i][0] - xprev[i][0];
-        delta2[1] = x[i][1] - xprev[i][1];
-        delta2[2] = x[i][2] - xprev[i][2];
-        domain->minimum_image(delta2);
-        if (vnext > vprev) {
-          tangent[i][0] = vmax*delta1[0] + vmin*delta2[0];
-          tangent[i][1] = vmax*delta1[1] + vmin*delta2[1];
-          tangent[i][2] = vmax*delta1[2] + vmin*delta2[2];
+        delxp = x[i][0] - xprev[i][0];
+        delyp = x[i][1] - xprev[i][1];
+        delzp = x[i][2] - xprev[i][2];
+        domain->minimum_image(delxp,delyp,delzp);
+        plen += delxp*delxp + delyp*delyp + delzp*delzp;
+
+        delxn = xnext[i][0] - x[i][0];
+        delyn = xnext[i][1] - x[i][1];
+        delzn = xnext[i][2] - x[i][2];
+        domain->minimum_image(delxn,delyn,delzn);
+
+        if (vnext > veng && veng > vprev) {
+          tangent[i][0] = delxn;
+          tangent[i][1] = delyn;
+          tangent[i][2] = delzn;
+        } else if (vnext < veng && veng < vprev) {
+          tangent[i][0] = delxp;
+          tangent[i][1] = delyp;
+          tangent[i][2] = delzp;
         } else {
-          tangent[i][0] = vmin*delta1[0] + vmax*delta2[0];
-          tangent[i][1] = vmin*delta1[1] + vmax*delta2[1];
-          tangent[i][2] = vmin*delta1[2] + vmax*delta2[2];
+          if (vnext > vprev) {
+            tangent[i][0] = vmax*delxn + vmin*delxp;
+            tangent[i][1] = vmax*delyn + vmin*delyp;
+            tangent[i][2] = vmax*delzn + vmin*delzp;
+          } else {
+            tangent[i][0] = vmin*delxn + vmax*delxp;
+            tangent[i][1] = vmin*delyn + vmax*delyp;
+            tangent[i][2] = vmin*delzn + vmax*delzp;
+          }
         }
+
+        nlen += delxn*delxn + delyn*delyn + delzn*delzn;
+        tlen += tangent[i][0]*tangent[i][0] + 
+          tangent[i][1]*tangent[i][1] + tangent[i][2]*tangent[i][2];
+        gradlen += f[i][0]*f[i][0] + f[i][1]*f[i][1] + f[i][2]*f[i][2];
+        dotpath += delxp*delxn + delyp*delyn + delzp*delzn;
+        dottangrad += tangent[i][0]*f[i][0] + 
+          tangent[i][1]*f[i][1] + tangent[i][2]*f[i][2];
+        gradnextlen += fnext[i][0]*fnext[i][0] + 
+          fnext[i][1]*fnext[i][1] +fnext[i][2] * fnext[i][2];
+        dotgrad += f[i][0]*fnext[i][0] + f[i][1]*fnext[i][1] + 
+          f[i][2]*fnext[i][2];
+
+        springF[i][0] = kspringPerp*(delxn-delxp);
+        springF[i][1] = kspringPerp*(delyn-delyp);
+        springF[i][2] = kspringPerp*(delzn-delzp);
       }
   }
 
-  // tlen,plen,nlen = lengths of tangent, prev, next vectors
-
-  double tlen = 0.0;
-  plen = 0.0;
-  nlen = 0.0;
-
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      tlen += tangent[i][0]*tangent[i][0] + tangent[i][1]*tangent[i][1] +
-        tangent[i][2]*tangent[i][2];
-
-      delx = x[i][0] - xprev[i][0];
-      dely = x[i][1] - xprev[i][1];
-      delz = x[i][2] - xprev[i][2];
-      domain->minimum_image(delx,dely,delz);
-      plen += delx*delx + dely*dely + delz*delz;
-
-      delx = xnext[i][0] - x[i][0];
-      dely = xnext[i][1] - x[i][1];
-      delz = xnext[i][2] - x[i][2];
-      domain->minimum_image(delx,dely,delz);
-      nlen += delx*delx + dely*dely + delz*delz;
-    }
-
-  double lenall;
-  MPI_Allreduce(&tlen,&lenall,1,MPI_DOUBLE,MPI_SUM,world);
-  tlen = sqrt(lenall);
-
-  MPI_Allreduce(&plen,&lenall,1,MPI_DOUBLE,MPI_SUM,world);
-  plen = sqrt(lenall);
-
-  MPI_Allreduce(&nlen,&lenall,1,MPI_DOUBLE,MPI_SUM,world);
-  nlen = sqrt(lenall);
+  double bufin[BUFSIZE], bufout[BUFSIZE];
+  bufin[0] = nlen;
+  bufin[1] = plen;
+  bufin[2] = tlen;
+  bufin[3] = gradlen;
+  bufin[4] = gradnextlen;
+  bufin[5] = dotpath;
+  bufin[6] = dottangrad;
+  bufin[7] = dotgrad;
+  MPI_Allreduce(bufin,bufout,BUFSIZE,MPI_DOUBLE,MPI_SUM,world);
+  nlen = sqrt(bufout[0]);
+  plen = sqrt(bufout[1]);
+  tlen = sqrt(bufout[2]);
+  gradlen = sqrt(bufout[3]);
+  gradnextlen = sqrt(bufout[4]);
+  dotpath = bufout[5];
+  dottangrad = bufout[6];
+  dotgrad = bufout[7];
 
   // normalize tangent vector
 
@@ -333,37 +474,158 @@
       }
   }
 
-  // reset force on each atom in this replica
-  // regular NEB for all replicas except rclimber does hill-climbing NEB
-  // currently have F = -Grad(V) = -Grad(V)_perp - Grad(V)_parallel
-  // want F = -Grad(V)_perp + Fspring for regular NEB
-  // thus Fdelta = Grad(V)_parallel + Fspring for regular NEB
-  // want F = -Grad(V) + 2 Grad(V)_parallel for hill-climbing NEB
-  // thus Fdelta = 2 Grad(V)_parallel for hill-climbing NEB
-  // Grad(V)_parallel = (Grad(V) . utan) * utangent = -(F . utan) * utangent
-  // Fspring = k (nlen - plen) * utangent
-  // see Henkelman & Jonsson 2000 paper, eqs 3,4,12
-  // see Henkelman & Jonsson 2000a paper, eq 5
+  // first or last replica has no change to forces, just return
+
+  if (ireplica > 0 && ireplica < nreplica-1)
+    dottangrad = dottangrad/(tlen*gradlen);
+  if (ireplica == 0)
+    dottangrad = dottangrad/(nlen*gradlen);
+  if (ireplica == nreplica-1)
+    dottangrad = dottangrad/(plen*gradlen);
+  if (ireplica < nreplica-1)
+    dotgrad = dotgrad /(gradlen*gradnextlen);
+
+  if (FreeEndIni && ireplica == 0) {
+    if (tlen > 0.0) {
+      double dotall;
+      MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);
+      dot=dotall/tlen;
+
+      if (dot<0) prefactor = -dot - kspringIni*(veng-EIniIni);
+      else prefactor = -dot + kspringIni*(veng-EIniIni);
+
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          f[i][0] += prefactor *tangent[i][0];
+          f[i][1] += prefactor *tangent[i][1];
+          f[i][2] += prefactor *tangent[i][2];
+        }
+    }
+  }
+
+  if (FreeEndFinal && ireplica == nreplica -1) {
+    if (tlen > 0.0) {
+      double dotall;
+      MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);
+      dot=dotall/tlen;
+
+      if (dot<0) prefactor = -dot - kspringFinal*(veng-EFinalIni);
+      else prefactor = -dot + kspringFinal*(veng-EFinalIni);
+
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          f[i][0] += prefactor *tangent[i][0];
+          f[i][1] += prefactor *tangent[i][1];
+          f[i][2] += prefactor *tangent[i][2];
+        }
+    }
+  }
+
+  if (FreeEndFinalWithRespToEIni&&ireplica == nreplica -1) {
+    if (tlen > 0.0) {
+      double dotall;
+      MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);
+      dot=dotall/tlen;
+
+      if (dot<0) prefactor = -dot - kspringFinal*(veng-vIni);
+      else prefactor = -dot + kspringFinal*(veng-vIni);
+
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          f[i][0] += prefactor *tangent[i][0];
+          f[i][1] += prefactor *tangent[i][1];
+          f[i][2] += prefactor *tangent[i][2];
+        }
+    }
+  }
+
+  double lentot = 0;
+  double meanDist,idealPos,lenuntilIm,lenuntilClimber;
+  lenuntilClimber=0;
+  if (NEBLongRange) {
+    if (cmode == SINGLE_PROC_DIRECT || cmode == SINGLE_PROC_MAP) {
+      MPI_Allgather(&nlen,1,MPI_DOUBLE,&nlenall[0],1,MPI_DOUBLE,uworld);
+    } else {
+      if (me == 0)
+        MPI_Allgather(&nlen,1,MPI_DOUBLE,&nlenall[0],1,MPI_DOUBLE,rootworld);
+      MPI_Bcast(nlenall,nreplica,MPI_DOUBLE,0,world);
+    }
+
+    lenuntilIm = 0;
+    for (int i = 0; i < ireplica; i++)
+      lenuntilIm += nlenall[i];
+
+    for (int i = 0; i < nreplica; i++)
+      lentot += nlenall[i];
+
+    meanDist = lentot/(nreplica -1);
+
+    if (rclimber>0) {
+      for (int i = 0; i < rclimber; i++)
+        lenuntilClimber += nlenall[i];
+      double meanDistBeforeClimber = lenuntilClimber/rclimber;
+      double meanDistAfterClimber =
+        (lentot-lenuntilClimber)/(nreplica-rclimber-1);
+      if (ireplica<rclimber)
+        idealPos = ireplica * meanDistBeforeClimber;
+      else
+        idealPos = lenuntilClimber+ (ireplica-rclimber)*meanDistAfterClimber;
+    } else idealPos = ireplica * meanDist;
+  }
+
+  if (ireplica == 0 || ireplica == nreplica-1) return ;
+
+  double AngularContr;
+  dotpath = dotpath/(plen*nlen);
+  AngularContr = 0.5 *(1+cos(MY_PI * dotpath));
+
+  double dotSpringTangent;
+  dotSpringTangent=0;
 
-  double dot = 0.0;
   for (int i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit)
-      dot += f[i][0]*tangent[i][0] + f[i][1]*tangent[i][1] +
+    if (mask[i] & groupbit) {
+      dot += f[i][0]*tangent[i][0] + f[i][1]*tangent[i][1] + 
         f[i][2]*tangent[i][2];
+      dotSpringTangent += springF[i][0]*tangent[i][0] +
+        springF[i][1]*tangent[i][1] + springF[i][2]*tangent[i][2];}
   }
 
+  double dotSpringTangentall;
+  MPI_Allreduce(&dotSpringTangent,&dotSpringTangentall,1,
+                MPI_DOUBLE,MPI_SUM,world);
+  dotSpringTangent=dotSpringTangentall;
   double dotall;
   MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);
+  dot=dotall;
 
-  double prefactor;
-  if (ireplica == rclimber) prefactor = -2.0*dotall;
-  else prefactor = -dotall + kspring*(nlen-plen);
+  if (ireplica == rclimber) prefactor = -2.0*dot;
+  else {
+    if (NEBLongRange) {
+      prefactor = -dot - kspring*(lenuntilIm-idealPos)/(2*meanDist);
+    } else if (StandardNEB) {
+      prefactor = -dot + kspring*(nlen-plen);
+    }
+
+    if (FinalAndInterWithRespToEIni&& veng<vIni) {
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          f[i][0] = 0;
+          f[i][1] = 0;
+          f[i][2] = 0;
+        }
+      prefactor =  kspring*(nlen-plen);
+      AngularContr=0;
+    }
+  }
 
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
-      f[i][0] += prefactor*tangent[i][0];
-      f[i][1] += prefactor*tangent[i][1];
-      f[i][2] += prefactor*tangent[i][2];
+      f[i][0] += prefactor*tangent[i][0] + 
+        AngularContr*(springF[i][0] - dotSpringTangent*tangent[i][0]);
+      f[i][1] += prefactor*tangent[i][1] + 
+        AngularContr*(springF[i][1] - dotSpringTangent*tangent[i][1]);
+      f[i][2] += prefactor*tangent[i][2] + 
+        AngularContr*(springF[i][2] - dotSpringTangent*tangent[i][2]);
     }
 }
 
@@ -373,6 +635,7 @@
    replicas 0 and N-1 send but do not receive any atoms
 ------------------------------------------------------------------------- */
 
+
 void FixNEB::inter_replica_comm()
 {
   int i,m;
@@ -382,9 +645,10 @@
 
   // reallocate memory if necessary
 
-  if (atom->nlocal > maxlocal) reallocate();
+  if (atom->nmax > maxlocal) reallocate();
 
   double **x = atom->x;
+  double **f = atom->f;
   tagint *tag = atom->tag;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
@@ -395,7 +659,7 @@
   // -----------------------------------------------------
 
   // single proc per replica
-  // all atoms are NEB atoms and no atom sorting is enabled
+  // all atoms are NEB atoms and no atom sorting
   // direct comm of x -> xprev and x -> xnext
 
   if (cmode == SINGLE_PROC_DIRECT) {
@@ -404,13 +668,18 @@
     if (ireplica < nreplica-1)
       MPI_Send(x[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld);
     if (ireplica > 0) MPI_Wait(&request,MPI_STATUS_IGNORE);
-    
     if (ireplica < nreplica-1)
       MPI_Irecv(xnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&request);
     if (ireplica > 0)
       MPI_Send(x[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld);
     if (ireplica < nreplica-1) MPI_Wait(&request,MPI_STATUS_IGNORE);
 
+    if (ireplica < nreplica-1)
+      MPI_Irecv(fnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&request);
+    if (ireplica > 0)
+      MPI_Send(f[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld);
+    if (ireplica < nreplica-1) MPI_Wait(&request,MPI_STATUS_IGNORE);
+
     return;
   }
 
@@ -427,6 +696,9 @@
         xsend[m][0] = x[i][0];
         xsend[m][1] = x[i][1];
         xsend[m][2] = x[i][2];
+        fsend[m][0] = f[i][0];
+        fsend[m][1] = f[i][1];
+        fsend[m][2] = f[i][2];
         m++;
       }
 
@@ -448,13 +720,14 @@
         xprev[m][2] = xrecv[i][2];
       }
     }
-      
     if (ireplica < nreplica-1) {
       MPI_Irecv(xrecv[0],3*nebatoms,MPI_DOUBLE,procnext,0,uworld,&requests[0]);
+      MPI_Irecv(frecv[0],3*nebatoms,MPI_DOUBLE,procnext,0,uworld,&requests[0]);
       MPI_Irecv(tagrecv,nebatoms,MPI_LMP_TAGINT,procnext,0,uworld,&requests[1]);
     }
     if (ireplica > 0) {
       MPI_Send(xsend[0],3*nebatoms,MPI_DOUBLE,procprev,0,uworld);
+      MPI_Send(fsend[0],3*nebatoms,MPI_DOUBLE,procprev,0,uworld);
       MPI_Send(tagsend,nebatoms,MPI_LMP_TAGINT,procprev,0,uworld);
     }
 
@@ -465,6 +738,9 @@
         xnext[m][0] = xrecv[i][0];
         xnext[m][1] = xrecv[i][1];
         xnext[m][2] = xrecv[i][2];
+        fnext[m][0] = frecv[i][0];
+        fnext[m][1] = frecv[i][1];
+        fnext[m][2] = frecv[i][2];
       }
     }
 
@@ -484,6 +760,9 @@
       xsend[m][0] = x[i][0];
       xsend[m][1] = x[i][1];
       xsend[m][2] = x[i][2];
+      fsend[m][0] = f[i][0];
+      fsend[m][1] = f[i][1];
+      fsend[m][2] = f[i][2];
       m++;
     }
 
@@ -496,12 +775,17 @@
   for (i = 0; i < nprocs; i++) counts[i] *= 3;
   for (i = 0; i < nprocs-1; i++)
     displacements[i+1] = displacements[i] + counts[i];
-  if (xsend)
+  if (xsend) {
     MPI_Gatherv(xsend[0],3*m,MPI_DOUBLE,
                 xsendall[0],counts,displacements,MPI_DOUBLE,0,world);
-  else
+    MPI_Gatherv(fsend[0],3*m,MPI_DOUBLE,
+                fsendall[0],counts,displacements,MPI_DOUBLE,0,world);
+  } else {
     MPI_Gatherv(NULL,3*m,MPI_DOUBLE,
                 xsendall[0],counts,displacements,MPI_DOUBLE,0,world);
+    MPI_Gatherv(NULL,3*m,MPI_DOUBLE,
+                fsendall[0],counts,displacements,MPI_DOUBLE,0,world);
+  }
 
   if (ireplica > 0 && me == 0) {
     MPI_Irecv(xrecvall[0],3*nebatoms,MPI_DOUBLE,procprev,0,uworld,&requests[0]);
@@ -530,11 +814,13 @@
 
   if (ireplica < nreplica-1 && me == 0) {
     MPI_Irecv(xrecvall[0],3*nebatoms,MPI_DOUBLE,procnext,0,uworld,&requests[0]);
+    MPI_Irecv(frecvall[0],3*nebatoms,MPI_DOUBLE,procnext,0,uworld,&requests[0]);
     MPI_Irecv(tagrecvall,nebatoms,MPI_LMP_TAGINT,procnext,0,uworld,
               &requests[1]);
   }
   if (ireplica > 0 && me == 0) {
     MPI_Send(xsendall[0],3*nebatoms,MPI_DOUBLE,procprev,0,uworld);
+    MPI_Send(fsendall[0],3*nebatoms,MPI_DOUBLE,procprev,0,uworld);
     MPI_Send(tagsendall,nebatoms,MPI_LMP_TAGINT,procprev,0,uworld);
   }
 
@@ -543,6 +829,7 @@
 
     MPI_Bcast(tagrecvall,nebatoms,MPI_INT,0,world);
     MPI_Bcast(xrecvall[0],3*nebatoms,MPI_DOUBLE,0,world);
+    MPI_Bcast(frecvall[0],3*nebatoms,MPI_DOUBLE,0,world);
 
     for (i = 0; i < nebatoms; i++) {
       m = atom->map(tagrecvall[i]);
@@ -550,6 +837,9 @@
       xnext[m][0] = xrecvall[i][0];
       xnext[m][1] = xrecvall[i][1];
       xnext[m][2] = xrecvall[i][2];
+      fnext[m][0] = frecvall[i][0];
+      fnext[m][1] = frecvall[i][1];
+      fnext[m][2] = frecvall[i][2];
     }
   }
 }
@@ -561,27 +851,37 @@
 
 void FixNEB::reallocate()
 {
+  maxlocal = atom->nmax;
+
   memory->destroy(xprev);
   memory->destroy(xnext);
   memory->destroy(tangent);
-
-  if (cmode != SINGLE_PROC_DIRECT) {
-    memory->destroy(xsend);
-    memory->destroy(xrecv);
-    memory->destroy(tagsend);
-    memory->destroy(tagrecv);
-  }
-
-  maxlocal = atom->nmax;
+  memory->destroy(fnext);
+  memory->destroy(springF);
 
   memory->create(xprev,maxlocal,3,"neb:xprev");
   memory->create(xnext,maxlocal,3,"neb:xnext");
   memory->create(tangent,maxlocal,3,"neb:tangent");
+  memory->create(fnext,maxlocal,3,"neb:fnext");
+  memory->create(springF,maxlocal,3,"neb:springF");
 
   if (cmode != SINGLE_PROC_DIRECT) {
+    memory->destroy(xsend);
+    memory->destroy(fsend);
+    memory->destroy(xrecv);
+    memory->destroy(frecv);
+    memory->destroy(tagsend);
+    memory->destroy(tagrecv);
     memory->create(xsend,maxlocal,3,"neb:xsend");
+    memory->create(fsend,maxlocal,3,"neb:fsend");
     memory->create(xrecv,maxlocal,3,"neb:xrecv");
+    memory->create(frecv,maxlocal,3,"neb:frecv");
     memory->create(tagsend,maxlocal,"neb:tagsend");
     memory->create(tagrecv,maxlocal,"neb:tagrecv");
   }
+
+  if (NEBLongRange) {
+    memory->destroy(nlenall);
+    memory->create(nlenall,nreplica,"neb:nlenall");
+  }
 }
diff -Naur lammps-19May17/src/REPLICA/fix_neb.h lammps-20Jun17/src/REPLICA/fix_neb.h
--- lammps-19May17/src/REPLICA/fix_neb.h	2016-09-27 15:16:33.000000000 -0600
+++ lammps-20Jun17/src/REPLICA/fix_neb.h	2017-06-20 07:46:34.290563000 -0600
@@ -26,9 +26,8 @@
 
 class FixNEB : public Fix {
  public:
-  double veng,plen,nlen;
+  double veng,plen,nlen,dotpath,dottangrad,gradlen,dotgrad;
   int rclimber;
-  double gradvnorm;
 
   FixNEB(class LAMMPS *, int, char **);
   ~FixNEB();
@@ -39,27 +38,32 @@
 
  private:
   int me,nprocs,nprocs_universe;
-  double kspring;
+  double kspring,kspringIni,kspringFinal,kspringPerp,EIniIni,EFinalIni;
+  bool StandardNEB,NEBLongRange,PerpSpring,FreeEndIni,FreeEndFinal;
+  bool FreeEndFinalWithRespToEIni,FinalAndInterWithRespToEIni;
   int ireplica,nreplica;
   int procnext,procprev;
   int cmode;
   MPI_Comm uworld;
+  MPI_Comm rootworld;
+
 
   char *id_pe;
   class Compute *pe;
 
-  int nebatoms;                // # of active NEB atoms
+  int nebatoms;
   int ntotal;                  // total # of atoms, NEB or not
   int maxlocal;                // size of xprev,xnext,tangent arrays
-
-  double **xprev,**xnext;      // coords of my owned atoms in neighbor replicas
-  double **tangent;            // work vector for inter-replica forces
-
+  double *nlenall;
+  double **xprev,**xnext,**fnext,**springF;
+  double **tangent;
   double **xsend,**xrecv;      // coords to send/recv to/from other replica
+  double **fsend,**frecv;      // coords to send/recv to/from other replica
   tagint *tagsend,*tagrecv;    // ditto for atom IDs
 
                                  // info gathered from all procs in my replica
   double **xsendall,**xrecvall;    // coords to send/recv to/from other replica
+  double **fsendall,**frecvall;    // force to send/recv to/from other replica
   tagint *tagsendall,*tagrecvall;  // ditto for atom IDs
 
   int *counts,*displacements;   // used for MPI_Gather
diff -Naur lammps-19May17/src/REPLICA/neb.cpp lammps-20Jun17/src/REPLICA/neb.cpp
--- lammps-19May17/src/REPLICA/neb.cpp	2016-09-27 15:16:33.000000000 -0600
+++ lammps-20Jun17/src/REPLICA/neb.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -37,8 +37,10 @@
 #include "memory.h"
 #include "error.h"
 #include "force.h"
+#include "math_const.h"
 
 using namespace LAMMPS_NS;
+using namespace MathConst;
 
 #define MAXLINE 256
 #define CHUNK 1024
@@ -143,17 +145,19 @@
   // process file-style setting to setup initial configs for all replicas
 
   if (strcmp(arg[5],"final") == 0) {
-    if (narg != 7) error->universe_all(FLERR,"Illegal NEB command");
+    if (narg != 7 && narg !=8) error->universe_all(FLERR,"Illegal NEB command");
     infile = arg[6];
     readfile(infile,0);
   } else if (strcmp(arg[5],"each") == 0) {
-    if (narg != 7) error->universe_all(FLERR,"Illegal NEB command");
+    if (narg != 7 && narg !=8) error->universe_all(FLERR,"Illegal NEB command");
     infile = arg[6];
     readfile(infile,1);
   } else if (strcmp(arg[5],"none") == 0) {
-    if (narg != 6) error->universe_all(FLERR,"Illegal NEB command");
+    if (narg != 6 && narg !=7) error->universe_all(FLERR,"Illegal NEB command");
   } else error->universe_all(FLERR,"Illegal NEB command");
 
+  verbose=false;
+  if (strcmp(arg[narg-1],"verbose") == 0) verbose=true;
   // run the NEB calculation
 
   run();
@@ -178,8 +182,9 @@
   if (ineb == modify->nfix) error->all(FLERR,"NEB requires use of fix neb");
 
   fneb = (FixNEB *) modify->fix[ineb];
-  nall = 4;
-  memory->create(all,nreplica,nall,"neb:all");
+  if (verbose) numall =7;
+  else  numall = 4;
+  memory->create(all,nreplica,numall,"neb:all");
   rdist = new double[nreplica];
 
   // initialize LAMMPS
@@ -195,9 +200,11 @@
     error->all(FLERR,"NEB requires damped dynamics minimizer");
 
   // setup regular NEB minimization
+  FILE *uscreen = universe->uscreen;
+  FILE *ulogfile = universe->ulogfile;
 
-  if (me_universe == 0 && universe->uscreen)
-    fprintf(universe->uscreen,"Setting up regular NEB ...\n");
+  if (me_universe == 0 && uscreen)
+    fprintf(uscreen,"Setting up regular NEB ...\n");
 
   update->beginstep = update->firststep = update->ntimestep;
   update->endstep = update->laststep = update->firststep + n1steps;
@@ -209,16 +216,33 @@
   update->minimize->setup();
 
   if (me_universe == 0) {
-    if (universe->uscreen)
-      fprintf(universe->uscreen,"Step MaxReplicaForce MaxAtomForce "
-              "GradV0 GradV1 GradVc "
-              "EBF EBR RDT "
-              "RD1 PE1 RD2 PE2 ... RDN PEN\n");
-    if (universe->ulogfile)
-      fprintf(universe->ulogfile,"Step MaxReplicaForce MaxAtomForce "
-              "GradV0 GradV1 GradVc "
-              "EBF EBR RDT "
-              "RD1 PE1 RD2 PE2 ... RDN PEN\n");
+    if (uscreen) {
+      if (verbose) {
+        fprintf(uscreen,"Step MaxReplicaForce MaxAtomForce "
+                "GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
+                "RDN PEN pathangle1 angletangrad1 anglegrad1 gradV1 "
+                "ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 "
+                "... ReplicaForceN MaxAtomForceN\n");
+      } else {
+        fprintf(uscreen,"Step MaxReplicaForce MaxAtomForce "
+                "GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
+                "RDN PEN\n");
+      }
+    }
+    
+    if (ulogfile) {    
+      if (verbose) {
+        fprintf(ulogfile,"Step MaxReplicaForce MaxAtomForce "
+                "GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
+                "RDN PEN pathangle1 angletangrad1 anglegrad1 gradV1 "
+                "ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 "
+                "... ReplicaForceN MaxAtomForceN\n");
+      } else {
+        fprintf(ulogfile,"Step MaxReplicaForce MaxAtomForce "
+                "GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
+                "RDN PEN\n");
+      }
+    }
   }
   print_status();
 
@@ -257,14 +281,14 @@
   // setup climbing NEB minimization
   // must reinitialize minimizer so it re-creates its fix MINIMIZE
 
-  if (me_universe == 0 && universe->uscreen)
-    fprintf(universe->uscreen,"Setting up climbing ...\n");
+  if (me_universe == 0 && uscreen)
+    fprintf(uscreen,"Setting up climbing ...\n");
 
   if (me_universe == 0) {
-    if (universe->uscreen)
-      fprintf(universe->uscreen,"Climbing replica = %d\n",top+1);
-    if (universe->ulogfile)
-      fprintf(universe->ulogfile,"Climbing replica = %d\n",top+1);
+    if (uscreen)
+      fprintf(uscreen,"Climbing replica = %d\n",top+1);
+    if (ulogfile)
+      fprintf(ulogfile,"Climbing replica = %d\n",top+1);
   }
 
   update->beginstep = update->firststep = update->ntimestep;
@@ -279,16 +303,34 @@
   update->minimize->setup();
 
   if (me_universe == 0) {
-    if (universe->uscreen)
-      fprintf(universe->uscreen,"Step MaxReplicaForce MaxAtomForce "
-              "GradV0 GradV1 GradVc "
-              "EBF EBR RDT "
-              "RD1 PE1 RD2 PE2 ... RDN PEN\n");
-    if (universe->ulogfile)
-      fprintf(universe->ulogfile,"Step MaxReplicaForce MaxAtomForce "
-              "GradV0 GradV1 GradVc "
-              "EBF EBR RDT "
-              "RD1 PE1 RD2 PE2 ... RDN PEN\n");
+    if (uscreen)
+      if (verbose) {
+        fprintf(uscreen,"Step MaxReplicaForce MaxAtomForce "
+                "GradV0 GradV1 GradVc EBF EBR RDT "
+                "RD1 PE1 RD2 PE2 ... RDN PEN "
+                "pathangle1 angletangrad1 anglegrad1 gradV1 "
+                "ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 "
+                "... ReplicaForceN MaxAtomForceN\n");
+      } else {
+        fprintf(uscreen,"Step MaxReplicaForce MaxAtomForce "
+                "GradV0 GradV1 GradVc "
+                "EBF EBR RDT "
+                "RD1 PE1 RD2 PE2 ... RDN PEN\n");
+      }
+    if (ulogfile)
+      if (verbose) {
+        fprintf(ulogfile,"Step MaxReplicaForce MaxAtomForce "
+                "GradV0 GradV1 GradVc EBF EBR RDT "
+                "RD1 PE1 RD2 PE2 ... RDN PEN "
+                "pathangle1 angletangrad1 anglegrad1 gradV1 "
+                "ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 "
+                "... ReplicaForceN MaxAtomForceN\n");
+      } else {
+        fprintf(ulogfile,"Step MaxReplicaForce MaxAtomForce "
+                "GradV0 GradV1 GradVc "
+                "EBF EBR RDT "
+                "RD1 PE1 RD2 PE2 ... RDN PEN\n");
+      }
   }
   print_status();
 
@@ -321,16 +363,16 @@
 /* ----------------------------------------------------------------------
    read initial config atom coords from file
    flag = 0
-     only first replica opens file and reads it
-     first replica bcasts lines to all replicas
-     final replica stores coords
-     intermediate replicas interpolate from coords
-       new coord = replica fraction between current and final state
-     initial replica does nothing
+   only first replica opens file and reads it
+   first replica bcasts lines to all replicas
+   final replica stores coords
+   intermediate replicas interpolate from coords
+   new coord = replica fraction between current and final state
+   initial replica does nothing
    flag = 1
-     each replica (except first) opens file and reads it
-     each replica stores coords
-     initial replica does nothing
+   each replica (except first) opens file and reads it
+   each replica stores coords
+   initial replica does nothing
 ------------------------------------------------------------------------- */
 
 void NEB::readfile(char *file, int flag)
@@ -539,16 +581,29 @@
   double fmaxatom;
   MPI_Allreduce(&fnorminf,&fmaxatom,1,MPI_DOUBLE,MPI_MAX,roots);
 
-  double one[4];
+  if (verbose) {
+    freplica = new double[nreplica];
+    MPI_Allgather(&fnorm2,1,MPI_DOUBLE,&freplica[0],1,MPI_DOUBLE,roots);
+    fmaxatomInRepl = new double[nreplica];
+    MPI_Allgather(&fnorminf,1,MPI_DOUBLE,&fmaxatomInRepl[0],1,MPI_DOUBLE,roots);
+  }
+
+  double one[numall];
   one[0] = fneb->veng;
   one[1] = fneb->plen;
   one[2] = fneb->nlen;
-  one[nall-1] = fneb->gradvnorm;
+  one[3] = fneb->gradlen;
+
+  if (verbose) {
+    one[4] = fneb->dotpath;
+    one[5] = fneb->dottangrad;
+    one[6] = fneb->dotgrad;
+  }
 
   if (output->thermo->normflag) one[0] /= atom->natoms;
   if (me == 0)
-    MPI_Allgather(one,nall,MPI_DOUBLE,&all[0][0],nall,MPI_DOUBLE,roots);
-  MPI_Bcast(&all[0][0],nall*nreplica,MPI_DOUBLE,0,world);
+    MPI_Allgather(one,numall,MPI_DOUBLE,&all[0][0],numall,MPI_DOUBLE,roots);
+  MPI_Bcast(&all[0][0],numall*nreplica,MPI_DOUBLE,0,world);
 
   rdist[0] = 0.0;
   for (int i = 1; i < nreplica; i++)
@@ -588,26 +643,56 @@
   }
 
   if (me_universe == 0) {
-    if (universe->uscreen) {
-      fprintf(universe->uscreen,BIGINT_FORMAT " %12.8g %12.8g ",
+    const double todeg=180.0/MY_PI;
+    FILE *uscreen = universe->uscreen;
+    FILE *ulogfile = universe->ulogfile;
+    if (uscreen) {
+      fprintf(uscreen,BIGINT_FORMAT " %12.8g %12.8g ",
               update->ntimestep,fmaxreplica,fmaxatom);
-      fprintf(universe->uscreen,"%12.8g %12.8g %12.8g ",
+      fprintf(uscreen,"%12.8g %12.8g %12.8g ",
               gradvnorm0,gradvnorm1,gradvnormc);
-      fprintf(universe->uscreen,"%12.8g %12.8g %12.8g ",ebf,ebr,endpt);
+      fprintf(uscreen,"%12.8g %12.8g %12.8g ",ebf,ebr,endpt);
       for (int i = 0; i < nreplica; i++)
-        fprintf(universe->uscreen,"%12.8g %12.8g ",rdist[i],all[i][0]);
-      fprintf(universe->uscreen,"\n");
+        fprintf(uscreen,"%12.8g %12.8g ",rdist[i],all[i][0]);
+      if (verbose) {
+        fprintf(uscreen,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
+                NAN,180-acos(all[0][5])*todeg,180-acos(all[0][6])*todeg,
+                all[0][3],freplica[0],fmaxatomInRepl[0]);  
+        for (int i = 1; i < nreplica-1; i++)
+          fprintf(uscreen,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
+                  180-acos(all[i][4])*todeg,180-acos(all[i][5])*todeg,
+                  180-acos(all[i][6])*todeg,all[i][3],freplica[i],
+                  fmaxatomInRepl[i]);  
+        fprintf(uscreen,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
+                NAN,180-acos(all[nreplica-1][5])*todeg,NAN,all[nreplica-1][3],
+                freplica[nreplica-1],fmaxatomInRepl[nreplica-1]);  
+      }
+      fprintf(uscreen,"\n");
     }
-    if (universe->ulogfile) {
-      fprintf(universe->ulogfile,BIGINT_FORMAT " %12.8g %12.8g ",
+
+    if (ulogfile) {
+      fprintf(ulogfile,BIGINT_FORMAT " %12.8g %12.8g ",
               update->ntimestep,fmaxreplica,fmaxatom);
-      fprintf(universe->ulogfile,"%12.8g %12.8g %12.8g ",
+      fprintf(ulogfile,"%12.8g %12.8g %12.8g ",
               gradvnorm0,gradvnorm1,gradvnormc);
-      fprintf(universe->ulogfile,"%12.8g %12.8g %12.8g ",ebf,ebr,endpt);
+      fprintf(ulogfile,"%12.8g %12.8g %12.8g ",ebf,ebr,endpt);
       for (int i = 0; i < nreplica; i++)
-        fprintf(universe->ulogfile,"%12.8g %12.8g ",rdist[i],all[i][0]);
-      fprintf(universe->ulogfile,"\n");
-      fflush(universe->ulogfile);
+        fprintf(ulogfile,"%12.8g %12.8g ",rdist[i],all[i][0]);
+      if (verbose) {
+        fprintf(ulogfile,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
+                NAN,180-acos(all[0][5])*todeg,180-acos(all[0][6])*todeg,
+                all[0][3],freplica[0],fmaxatomInRepl[0]);  
+        for (int i = 1; i < nreplica-1; i++)
+          fprintf(ulogfile,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
+                  180-acos(all[i][4])*todeg,180-acos(all[i][5])*todeg,
+                  180-acos(all[i][6])*todeg,all[i][3],freplica[i],
+                  fmaxatomInRepl[i]);  
+        fprintf(ulogfile,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
+                NAN,180-acos(all[nreplica-1][5])*todeg,NAN,all[nreplica-1][3],
+                freplica[nreplica-1],fmaxatomInRepl[nreplica-1]);  
+      }
+      fprintf(ulogfile,"\n");
+      fflush(ulogfile);
     }
   }
 }
diff -Naur lammps-19May17/src/REPLICA/neb.h lammps-20Jun17/src/REPLICA/neb.h
--- lammps-19May17/src/REPLICA/neb.h	2017-03-07 09:48:20.000000000 -0700
+++ lammps-20Jun17/src/REPLICA/neb.h	2017-06-15 09:50:15.051966000 -0600
@@ -38,6 +38,7 @@
  private:
   int me,me_universe;          // my proc ID in world and universe
   int ireplica,nreplica;
+  bool verbose;
   MPI_Comm uworld;
   MPI_Comm roots;              // MPI comm with 1 root proc from each world
   FILE *fp;
@@ -49,9 +50,11 @@
   char *infile;                // name of file containing final state
 
   class FixNEB *fneb;
-  int nall;                    // per-replica dimension of array all
+  int numall;                  // per-replica dimension of array all
   double **all;                // PE,plen,nlen,gradvnorm from each replica
   double *rdist;               // normalize reaction distance, 0 to 1
+  double *freplica;            // force on an image
+  double *fmaxatomInRepl;      // force on an image
 
   void readfile(char *, int);
   void open(char *);
diff -Naur lammps-19May17/src/RIGID/fix_rigid.cpp lammps-20Jun17/src/RIGID/fix_rigid.cpp
--- lammps-19May17/src/RIGID/fix_rigid.cpp	2016-11-09 15:37:03.000000000 -0700
+++ lammps-20Jun17/src/RIGID/fix_rigid.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -50,7 +50,7 @@
 #define EPSILON 1.0e-7
 
 #define SINERTIA 0.4            // moment of inertia prefactor for sphere
-#define EINERTIA 0.4            // moment of inertia prefactor for ellipsoid
+#define EINERTIA 0.2            // moment of inertia prefactor for ellipsoid
 #define LINERTIA (1.0/12.0)     // moment of inertia prefactor for line segment
 
 /* ---------------------------------------------------------------------- */
@@ -267,6 +267,8 @@
 
   int seed;
   langflag = 0;
+  reinitflag = 1;
+
   tstat_flag = 0;
   pstat_flag = 0;
   allremap = 1;
@@ -501,6 +503,14 @@
       infile = new char[n];
       strcpy(infile,arg[iarg+1]);
       restart_file = 1;
+      reinitflag = 0;
+      iarg += 2;
+
+    } else if (strcmp(arg[iarg],"reinit") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
+      if (strcmp("yes",arg[iarg+1]) == 0) reinitflag = 1;
+      else if  (strcmp("no",arg[iarg+1]) == 0) reinitflag = 0;
+      else error->all(FLERR,"Illegal fix rigid command");
       iarg += 2;
 
     } else error->all(FLERR,"Illegal fix rigid command");
@@ -679,15 +689,15 @@
   if (strstr(update->integrate_style,"respa"))
     step_respa = ((Respa *) update->integrate)->step;
 
-  // setup rigid bodies, using current atom info
-  // only do initialization once, b/c properties may not be re-computable
-  //   especially if overlapping particles
-  // do not do dynamic init if read body properties from infile
-  //   this is b/c the infile defines the static and dynamic properties
-  //   and may not be computable if contain overlapping particles
+  // setup rigid bodies, using current atom info. if reinitflag is not set,
+  // do the initialization only once, b/c properties may not be re-computable
+  // especially if overlapping particles.
+  //   do not do dynamic init if read body properties from infile.
+  // this is b/c the infile defines the static and dynamic properties and may
+  // not be computable if contain overlapping particles.
   //   setup_bodies_static() reads infile itself
 
-  if (!setupflag) {
+  if (reinitflag || !setupflag) {
     setup_bodies_static();
     if (!infile) setup_bodies_dynamic();
     setupflag = 1;
diff -Naur lammps-19May17/src/RIGID/fix_rigid.h lammps-20Jun17/src/RIGID/fix_rigid.h
--- lammps-19May17/src/RIGID/fix_rigid.h	2016-06-17 14:56:22.000000000 -0600
+++ lammps-20Jun17/src/RIGID/fix_rigid.h	2017-06-15 09:50:15.051966000 -0600
@@ -104,6 +104,7 @@
   int extended;             // 1 if any particles have extended attributes
   int orientflag;           // 1 if particles store spatial orientation
   int dorientflag;          // 1 if particles store dipole orientation
+  int reinitflag;           // 1 if re-initialize rigid bodies between runs
 
   imageint *xcmimage;       // internal image flags for atoms in rigid bodies
                             // set relative to in-box xcm of each body
diff -Naur lammps-19May17/src/RIGID/fix_rigid_small.cpp lammps-20Jun17/src/RIGID/fix_rigid_small.cpp
--- lammps-19May17/src/RIGID/fix_rigid_small.cpp	2017-03-07 09:48:20.000000000 -0700
+++ lammps-20Jun17/src/RIGID/fix_rigid_small.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -41,10 +41,6 @@
 using namespace FixConst;
 using namespace MathConst;
 
-// allocate space for static class variable
-
-FixRigidSmall *FixRigidSmall::frsptr;
-
 #define MAXLINE 1024
 #define CHUNK 1024
 #define ATTRIBUTE_PERBODY 20
@@ -54,7 +50,7 @@
 #define BIG 1.0e20
 
 #define SINERTIA 0.4            // moment of inertia prefactor for sphere
-#define EINERTIA 0.4            // moment of inertia prefactor for ellipsoid
+#define EINERTIA 0.2            // moment of inertia prefactor for ellipsoid
 #define LINERTIA (1.0/12.0)     // moment of inertia prefactor for line segment
 
 #define DELTA_BODY 10000
@@ -138,6 +134,7 @@
   langflag = 0;
   infile = NULL;
   onemols = NULL;
+  reinitflag = 1;
 
   tstat_flag = 0;
   pstat_flag = 0;
@@ -173,6 +170,7 @@
         error->all(FLERR,"Fix rigid/small langevin period must be > 0.0");
       if (seed <= 0) error->all(FLERR,"Illegal fix rigid/small command");
       iarg += 5;
+
     } else if (strcmp(arg[iarg],"infile") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
       delete [] infile;
@@ -180,7 +178,16 @@
       infile = new char[n];
       strcpy(infile,arg[iarg+1]);
       restart_file = 1;
+      reinitflag = 0;
+      iarg += 2;
+
+    } else if (strcmp(arg[iarg],"reinit") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
+      if (strcmp("yes",arg[iarg+1]) == 0) reinitflag = 1;
+      else if  (strcmp("no",arg[iarg+1]) == 0) reinitflag = 0;
+      else error->all(FLERR,"Illegal fix rigid/small command");
       iarg += 2;
+
     } else if (strcmp(arg[iarg],"mol") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
       int imol = atom->find_molecule(arg[iarg+1]);
@@ -520,14 +527,15 @@
 }
 
 /* ----------------------------------------------------------------------
-   setup static/dynamic properties of rigid bodies, using current atom info
-   only do initialization once, b/c properties may not be re-computable
-     especially if overlapping particles or bodies inserted from mol template
-   do not do dynamic init if read body properties from infile
-     this is b/c the infile defines the static and dynamic properties
-     and may not be computable if contain overlapping particles
-     setup_bodies_static() reads infile itself
-   cannot do this until now, b/c requires comm->setup() to have setup stencil
+   setup static/dynamic properties of rigid bodies, using current atom info.
+   if reinitflag is not set, do the initialization only once, b/c properties
+   may not be re-computable especially if overlapping particles or bodies
+   are inserted from mol template.
+     do not do dynamic init if read body properties from infile. this
+   is b/c the infile defines the static and dynamic properties and may not
+   be computable if contain overlapping particles setup_bodies_static()
+   reads infile itself.
+     cannot do this until now, b/c requires comm->setup() to have setup stencil
    invoke pre_neighbor() to insure body xcmimage flags are reset
      needed if Verlet::setup::pbc() has remapped/migrated atoms for 2nd run
      setup_bodies_static() invokes pre_neighbor itself
@@ -535,9 +543,13 @@
 
 void FixRigidSmall::setup_pre_neighbor()
 {
-  if (!setupflag) setup_bodies_static();
+  if (reinitflag || !setupflag)
+    setup_bodies_static();
   else pre_neighbor();
-  if (!setupflag && !infile) setup_bodies_dynamic();
+
+  if ((reinitflag || !setupflag) && !infile)
+    setup_bodies_dynamic();
+
   setupflag = 1;
 }
 
@@ -1031,7 +1043,7 @@
     j = atom2body[i];
     counts[j][2]++;
     if (mask[i] & tgroupbit) {
-      if (extended && eflags[i]) counts[j][1]++;
+      if (extended && (eflags[i] & ~(POINT | DIPOLE))) counts[j][1]++;
       else counts[j][0]++;
     }
   }
@@ -1499,8 +1511,7 @@
   // func = update bbox with atom coords from every proc
   // when done, have full bbox for every rigid body my atoms are part of
 
-  frsptr = this;
-  comm->ring(m,sizeof(double),buf,1,ring_bbox,NULL);
+  comm->ring(m,sizeof(double),buf,1,ring_bbox,NULL,(void *)this);
 
   // check if any bbox is size 0.0, meaning rigid body is a single particle
 
@@ -1549,8 +1560,7 @@
   // func = update idclose,rsqclose with atom IDs from every proc
   // when done, have idclose for every rigid body my atoms are part of
 
-  frsptr = this;
-  comm->ring(m,sizeof(double),buf,2,ring_nearest,NULL);
+  comm->ring(m,sizeof(double),buf,2,ring_nearest,NULL,(void *)this);
 
   // set bodytag of all owned atoms, based on idclose
   // find max value of rsqclose across all procs
@@ -1581,8 +1591,7 @@
   // when done, have rsqfar for all atoms in bodies I own
 
   rsqfar = 0.0;
-  frsptr = this;
-  comm->ring(m,sizeof(double),buf,3,ring_farthest,NULL);
+  comm->ring(m,sizeof(double),buf,3,ring_farthest,NULL,(void *)this);
 
   // find maxextent of rsqfar across all procs
   // if defined, include molecule->maxextent
@@ -1609,8 +1618,9 @@
    update bounding box for rigid bodies my atoms are part of
 ------------------------------------------------------------------------- */
 
-void FixRigidSmall::ring_bbox(int n, char *cbuf)
+void FixRigidSmall::ring_bbox(int n, char *cbuf, void *ptr)
 {
+  FixRigidSmall *frsptr = (FixRigidSmall *) ptr;
   std::map<tagint,int> *hash = frsptr->hash;
   double **bbox = frsptr->bbox;
 
@@ -1641,8 +1651,9 @@
    update nearest atom to body center for rigid bodies my atoms are part of
 ------------------------------------------------------------------------- */
 
-void FixRigidSmall::ring_nearest(int n, char *cbuf)
+void FixRigidSmall::ring_nearest(int n, char *cbuf, void *ptr)
 {
+  FixRigidSmall *frsptr = (FixRigidSmall *) ptr;
   std::map<tagint,int> *hash = frsptr->hash;
   double **ctr = frsptr->ctr;
   tagint *idclose = frsptr->idclose;
@@ -1681,8 +1692,9 @@
    update rsqfar = distance from owning atom to other atom
 ------------------------------------------------------------------------- */
 
-void FixRigidSmall::ring_farthest(int n, char *cbuf)
+void FixRigidSmall::ring_farthest(int n, char *cbuf, void *ptr)
 {
+  FixRigidSmall *frsptr = (FixRigidSmall *) ptr;
   double **x = frsptr->atom->x;
   imageint *image = frsptr->atom->image;
   int nlocal = frsptr->atom->nlocal;
diff -Naur lammps-19May17/src/RIGID/fix_rigid_small.h lammps-20Jun17/src/RIGID/fix_rigid_small.h
--- lammps-19May17/src/RIGID/fix_rigid_small.h	2016-06-17 14:56:22.000000000 -0600
+++ lammps-20Jun17/src/RIGID/fix_rigid_small.h	2017-06-15 11:13:46.229555000 -0600
@@ -31,10 +31,6 @@
   friend class ComputeRigidLocal;
 
  public:
-  // static variable for ring communication callback to access class data
-
-  static FixRigidSmall *frsptr;
-
   FixRigidSmall(class LAMMPS *, int, char **);
   virtual ~FixRigidSmall();
   virtual int setmask();
@@ -131,6 +127,7 @@
   int extended;         // 1 if any particles have extended attributes
   int orientflag;       // 1 if particles store spatial orientation
   int dorientflag;      // 1 if particles store dipole orientation
+  int reinitflag;       // 1 if re-initialize rigid bodies between runs
 
   int POINT,SPHERE,ELLIPSOID,LINE,TRIANGLE,DIPOLE;   // bitmasks for eflags
   int OMEGA,ANGMOM,TORQUE;
@@ -199,9 +196,9 @@
 
   // callback functions for ring communication
 
-  static void ring_bbox(int, char *);
-  static void ring_nearest(int, char *);
-  static void ring_farthest(int, char *);
+  static void ring_bbox(int, char *, void *);
+  static void ring_nearest(int, char *, void *);
+  static void ring_farthest(int, char *, void *);
 
   // debug
 
diff -Naur lammps-19May17/src/RIGID/fix_shake.cpp lammps-20Jun17/src/RIGID/fix_shake.cpp
--- lammps-19May17/src/RIGID/fix_shake.cpp	2017-04-20 15:40:20.000000000 -0600
+++ lammps-20Jun17/src/RIGID/fix_shake.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -39,10 +39,6 @@
 using namespace FixConst;
 using namespace MathConst;
 
-// allocate space for static class variable
-
-FixShake *FixShake::fsptr;
-
 #define BIG 1.0e20
 #define MASSDELTA 0.1
 
@@ -844,8 +840,7 @@
 
   // cycle buffer around ring of procs back to self
 
-  fsptr = this;
-  comm->ring(size,sizeof(tagint),buf,1,ring_bonds,buf);
+  comm->ring(size,sizeof(tagint),buf,1,ring_bonds,buf,(void *)this);
 
   // store partner info returned to me
 
@@ -970,8 +965,7 @@
 
   // cycle buffer around ring of procs back to self
 
-  fsptr = this;
-  comm->ring(size,sizeof(tagint),buf,2,ring_nshake,buf);
+  comm->ring(size,sizeof(tagint),buf,2,ring_nshake,buf,(void *)this);
 
   // store partner info returned to me
   
@@ -1123,8 +1117,7 @@
 
   // cycle buffer around ring of procs back to self
 
-  fsptr = this;
-  comm->ring(size,sizeof(tagint),buf,3,ring_shake,NULL);
+  comm->ring(size,sizeof(tagint),buf,3,ring_shake,NULL,(void *)this);
 
   memory->destroy(buf);
 
@@ -1211,8 +1204,9 @@
      search for bond with 1st atom and fill in bondtype
 ------------------------------------------------------------------------- */
 
-void FixShake::ring_bonds(int ndatum, char *cbuf)
+void FixShake::ring_bonds(int ndatum, char *cbuf, void *ptr)
 {
+  FixShake *fsptr = (FixShake *)ptr;
   Atom *atom = fsptr->atom;
   double *rmass = atom->rmass;
   double *mass = atom->mass;
@@ -1248,8 +1242,9 @@
    if I own partner, fill in nshake value
 ------------------------------------------------------------------------- */
 
-void FixShake::ring_nshake(int ndatum, char *cbuf)
+void FixShake::ring_nshake(int ndatum, char *cbuf, void *ptr)
 {
+  FixShake *fsptr = (FixShake *)ptr;
   Atom *atom = fsptr->atom;
   int nlocal = atom->nlocal;
 
@@ -1269,8 +1264,9 @@
    if I own partner, fill in nshake value
 ------------------------------------------------------------------------- */
 
-void FixShake::ring_shake(int ndatum, char *cbuf)
+void FixShake::ring_shake(int ndatum, char *cbuf, void *ptr)
 {
+  FixShake *fsptr = (FixShake *)ptr;
   Atom *atom = fsptr->atom;
   int nlocal = atom->nlocal;
 
diff -Naur lammps-19May17/src/RIGID/fix_shake.h lammps-20Jun17/src/RIGID/fix_shake.h
--- lammps-19May17/src/RIGID/fix_shake.h	2017-03-07 09:48:20.000000000 -0700
+++ lammps-20Jun17/src/RIGID/fix_shake.h	2017-06-15 11:13:46.229555000 -0600
@@ -134,10 +134,9 @@
   // static variable for ring communication callback to access class data
   // callback functions for ring communication
 
-  static FixShake *fsptr;
-  static void ring_bonds(int, char *);
-  static void ring_nshake(int, char *);
-  static void ring_shake(int, char *);
+  static void ring_bonds(int, char *, void *);
+  static void ring_nshake(int, char *, void *);
+  static void ring_shake(int, char *, void *);
 };
 
 }
diff -Naur lammps-19May17/src/SNAP/compute_sna_atom.cpp lammps-20Jun17/src/SNAP/compute_sna_atom.cpp
--- lammps-19May17/src/SNAP/compute_sna_atom.cpp	2017-04-28 18:07:36.000000000 -0600
+++ lammps-20Jun17/src/SNAP/compute_sna_atom.cpp	2017-05-19 18:24:19.407362000 -0600
@@ -129,7 +129,7 @@
 
   ncoeff = snaptr[0]->ncoeff;
   size_peratom_cols = ncoeff;
-  if (quadraticflag) size_peratom_cols += ncoeff*ncoeff;
+  if (quadraticflag) size_peratom_cols += (ncoeff*(ncoeff+1))/2;
   peratom_flag = 1;
 
   nmax = 0;
@@ -275,7 +275,10 @@
         int ncount = ncoeff;
         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
           double bi = snaptr[tid]->bvec[icoeff];
-          for (int jcoeff = 0; jcoeff < ncoeff; jcoeff++)
+
+          // upper-triangular elements of quadratic matrix
+          
+          for (int jcoeff = icoeff; jcoeff < ncoeff; jcoeff++)
             sna[i][ncount++] = bi*snaptr[tid]->bvec[jcoeff];
         }
       }
diff -Naur lammps-19May17/src/SNAP/compute_snad_atom.cpp lammps-20Jun17/src/SNAP/compute_snad_atom.cpp
--- lammps-19May17/src/SNAP/compute_snad_atom.cpp	2017-04-28 18:07:36.000000000 -0600
+++ lammps-20Jun17/src/SNAP/compute_snad_atom.cpp	2017-05-19 18:24:19.407362000 -0600
@@ -125,11 +125,11 @@
   threencoeff = 3*ncoeff;
   size_peratom_cols = threencoeff*atom->ntypes;
   if (quadraticflag) {
-    ncoeffsq = ncoeff*ncoeff;
-    twoncoeffsq = 2*ncoeffsq;
-    threencoeffsq = 3*ncoeffsq;
+    ncoeffq = (ncoeff*(ncoeff+1))/2;
+    twoncoeffq = 2*ncoeffq;
+    threencoeffq = 3*ncoeffq;
     size_peratom_cols +=
-      threencoeffsq*atom->ntypes;
+      threencoeffq*atom->ntypes;
   }
   comm_reverse = size_peratom_cols;
   peratom_flag = 1;
@@ -250,7 +250,7 @@
 
       const int typeoffset = threencoeff*(atom->type[i]-1);
       const int quadraticoffset = threencoeff*atom->ntypes +
-        threencoeffsq*(atom->type[i]-1);
+        threencoeffq*(atom->type[i]-1);
 
       // insure rij, inside, and typej  are of size jnum
 
@@ -320,7 +320,10 @@
             double bix = snaptr[tid]->dbvec[icoeff][0];
             double biy = snaptr[tid]->dbvec[icoeff][1];
             double biz = snaptr[tid]->dbvec[icoeff][2];
-            for (int jcoeff = 0; jcoeff < ncoeff; jcoeff++) {
+
+            // upper-triangular elements of quadratic matrix
+          
+            for (int jcoeff = icoeff; jcoeff < ncoeff; jcoeff++) {
               double dbxtmp = bi*snaptr[tid]->dbvec[jcoeff][0]
                 + bix*snaptr[tid]->bvec[jcoeff];
               double dbytmp = bi*snaptr[tid]->dbvec[jcoeff][1]
@@ -328,11 +331,11 @@
               double dbztmp = bi*snaptr[tid]->dbvec[jcoeff][2]
                 + biz*snaptr[tid]->bvec[jcoeff];
               snadi[ncount] += dbxtmp;
-              snadi[ncount+ncoeffsq] += dbytmp;
-              snadi[ncount+twoncoeffsq] += dbztmp;
+              snadi[ncount+ncoeffq] += dbytmp;
+              snadi[ncount+twoncoeffq] += dbztmp;
               snadj[ncount] -= dbxtmp;
-              snadj[ncount+ncoeffsq] -= dbytmp;
-              snadj[ncount+twoncoeffsq] -= dbztmp;
+              snadj[ncount+ncoeffq] -= dbytmp;
+              snadj[ncount+twoncoeffq] -= dbztmp;
               ncount++;
             }
           }
@@ -385,7 +388,7 @@
   bytes += 3*njmax*sizeof(double);
   bytes += njmax*sizeof(int);
   bytes += threencoeff*atom->ntypes;
-  if (quadraticflag) bytes += threencoeffsq*atom->ntypes;
+  if (quadraticflag) bytes += threencoeffq*atom->ntypes;
   bytes += snaptr[0]->memory_usage()*comm->nthreads;
   return bytes;
 }
diff -Naur lammps-19May17/src/SNAP/compute_snad_atom.h lammps-20Jun17/src/SNAP/compute_snad_atom.h
--- lammps-19May17/src/SNAP/compute_snad_atom.h	2017-04-18 17:04:14.000000000 -0600
+++ lammps-20Jun17/src/SNAP/compute_snad_atom.h	2017-05-19 18:24:19.407362000 -0600
@@ -37,7 +37,7 @@
 
  private:
   int nmax, njmax, diagonalstyle;
-  int ncoeff, twoncoeff, threencoeff, ncoeffsq, twoncoeffsq, threencoeffsq;
+  int ncoeff, twoncoeff, threencoeff, ncoeffq, twoncoeffq, threencoeffq;
   double **cutsq;
   class NeighList *list;
   double **snad;
diff -Naur lammps-19May17/src/SNAP/compute_snav_atom.cpp lammps-20Jun17/src/SNAP/compute_snav_atom.cpp
--- lammps-19May17/src/SNAP/compute_snav_atom.cpp	2017-04-28 18:07:36.000000000 -0600
+++ lammps-20Jun17/src/SNAP/compute_snav_atom.cpp	2017-05-19 18:24:19.407362000 -0600
@@ -124,14 +124,14 @@
   sixncoeff = 6*ncoeff;
   size_peratom_cols = sixncoeff*atom->ntypes;
   if (quadraticflag) {
-    ncoeffsq = ncoeff*ncoeff;
-    twoncoeffsq = 2*ncoeffsq;
-    threencoeffsq = 3*ncoeffsq;
-    fourncoeffsq = 4*ncoeffsq;
-    fivencoeffsq = 5*ncoeffsq;
-    sixncoeffsq = 6*ncoeffsq;
+    ncoeffq = ncoeff*ncoeff;
+    twoncoeffq = 2*ncoeffq;
+    threencoeffq = 3*ncoeffq;
+    fourncoeffq = 4*ncoeffq;
+    fivencoeffq = 5*ncoeffq;
+    sixncoeffq = 6*ncoeffq;
     size_peratom_cols +=
-      sixncoeffsq*atom->ntypes;
+      sixncoeffq*atom->ntypes;
   }
   comm_reverse = size_peratom_cols;
   peratom_flag = 1;
@@ -253,7 +253,7 @@
 
       const int typeoffset = sixncoeff*(atom->type[i]-1);
       const int quadraticoffset = sixncoeff*atom->ntypes +
-        sixncoeffsq*(atom->type[i]-1);
+        sixncoeffq*(atom->type[i]-1);
 
       // insure rij, inside, and typej  are of size jnum
 
@@ -330,7 +330,10 @@
             double bix = snaptr[tid]->dbvec[icoeff][0];
             double biy = snaptr[tid]->dbvec[icoeff][1];
             double biz = snaptr[tid]->dbvec[icoeff][2];
-            for (int jcoeff = 0; jcoeff < ncoeff; jcoeff++) {
+
+            // upper-triangular elements of quadratic matrix
+          
+            for (int jcoeff = icoeff; jcoeff < ncoeff; jcoeff++) {
               double dbxtmp = bi*snaptr[tid]->dbvec[jcoeff][0]
                 + bix*snaptr[tid]->bvec[jcoeff];
               double dbytmp = bi*snaptr[tid]->dbvec[jcoeff][1]
@@ -338,17 +341,17 @@
               double dbztmp = bi*snaptr[tid]->dbvec[jcoeff][2]
                 + biz*snaptr[tid]->bvec[jcoeff];
               snavi[ncount] +=               dbxtmp*xtmp;
-              snavi[ncount+ncoeffsq] +=      dbytmp*ytmp;
-              snavi[ncount+twoncoeffsq] +=   dbztmp*ztmp;
-              snavi[ncount+threencoeffsq] += dbytmp*ztmp;
-              snavi[ncount+fourncoeffsq] +=  dbxtmp*ztmp;
-              snavi[ncount+fivencoeffsq] +=  dbxtmp*ytmp;
+              snavi[ncount+ncoeffq] +=      dbytmp*ytmp;
+              snavi[ncount+twoncoeffq] +=   dbztmp*ztmp;
+              snavi[ncount+threencoeffq] += dbytmp*ztmp;
+              snavi[ncount+fourncoeffq] +=  dbxtmp*ztmp;
+              snavi[ncount+fivencoeffq] +=  dbxtmp*ytmp;
               snavj[ncount] -=               dbxtmp*x[j][0];
-              snavj[ncount+ncoeffsq] -=      dbytmp*x[j][1];
-              snavj[ncount+twoncoeffsq] -=   dbztmp*x[j][2];
-              snavj[ncount+threencoeffsq] -= dbytmp*x[j][2];
-              snavj[ncount+fourncoeffsq] -=  dbxtmp*x[j][2];
-              snavj[ncount+fivencoeffsq] -=  dbxtmp*x[j][1];
+              snavj[ncount+ncoeffq] -=      dbytmp*x[j][1];
+              snavj[ncount+twoncoeffq] -=   dbztmp*x[j][2];
+              snavj[ncount+threencoeffq] -= dbytmp*x[j][2];
+              snavj[ncount+fourncoeffq] -=  dbxtmp*x[j][2];
+              snavj[ncount+fivencoeffq] -=  dbxtmp*x[j][1];
               ncount++;
             }
           }
@@ -401,7 +404,7 @@
   bytes += 3*njmax*sizeof(double);
   bytes += njmax*sizeof(int);
   bytes += sixncoeff*atom->ntypes;
-  if (quadraticflag) bytes += sixncoeffsq*atom->ntypes;
+  if (quadraticflag) bytes += sixncoeffq*atom->ntypes;
   bytes += snaptr[0]->memory_usage()*comm->nthreads;
   return bytes;
 }
diff -Naur lammps-19May17/src/SNAP/compute_snav_atom.h lammps-20Jun17/src/SNAP/compute_snav_atom.h
--- lammps-19May17/src/SNAP/compute_snav_atom.h	2017-04-18 17:04:14.000000000 -0600
+++ lammps-20Jun17/src/SNAP/compute_snav_atom.h	2017-05-19 18:24:19.407362000 -0600
@@ -38,7 +38,7 @@
  private:
   int nmax, njmax, diagonalstyle;
   int ncoeff, twoncoeff, threencoeff, fourncoeff, fivencoeff, sixncoeff;
-  int ncoeffsq, twoncoeffsq, threencoeffsq, fourncoeffsq, fivencoeffsq, sixncoeffsq;
+  int ncoeffq, twoncoeffq, threencoeffq, fourncoeffq, fivencoeffq, sixncoeffq;
   double **cutsq;
   class NeighList *list;
   double **snav;
diff -Naur lammps-19May17/src/SNAP/pair_snap.cpp lammps-20Jun17/src/SNAP/pair_snap.cpp
--- lammps-19May17/src/SNAP/pair_snap.cpp	2017-04-28 18:08:38.000000000 -0600
+++ lammps-20Jun17/src/SNAP/pair_snap.cpp	2017-05-20 04:50:16.164770000 -0600
@@ -35,6 +35,10 @@
 #define MAXLINE 1024
 #define MAXWORD 3
 
+// Outstanding issues with quadratic term
+// 1. there seems to a problem with compute_optimized energy calc
+// it does not match compute_regular, even when quadratic coeffs = 0
+
 /* ---------------------------------------------------------------------- */
 
 PairSNAP::PairSNAP(LAMMPS *lmp) : Pair(lmp)
@@ -232,10 +236,6 @@
 
     snaptr->compute_ui(ninside);
     snaptr->compute_zi();
-    if (!gammaoneflag) {
-      snaptr->compute_bi();
-      snaptr->copy_bi2bvec();
-    }
 
     // for neighbors of I within cutoff:
     // compute dUi/drj and dBi/drj
@@ -255,17 +255,41 @@
       fij[1] = 0.0;
       fij[2] = 0.0;
 
+      // linear contributions
+      
       for (int k = 1; k <= ncoeff; k++) {
-	double bgb;
-	if (gammaoneflag)
-	  bgb = coeffi[k];
-	else bgb = coeffi[k]*
-	       gamma*pow(snaptr->bvec[k-1],gamma-1.0);
+	double bgb = coeffi[k];
 	fij[0] += bgb*snaptr->dbvec[k-1][0];
 	fij[1] += bgb*snaptr->dbvec[k-1][1];
 	fij[2] += bgb*snaptr->dbvec[k-1][2];
       }
 
+      // quadratic contributions
+      
+      if (quadraticflag) {
+        snaptr->compute_bi();
+        snaptr->copy_bi2bvec();
+        int k = ncoeff+1;
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+          double bveci = snaptr->bvec[icoeff];
+          double fack = coeffi[k]*bveci;
+          double* dbveci = snaptr->dbvec[icoeff];
+          fij[0] += fack*snaptr->dbvec[icoeff][0];
+          fij[1] += fack*snaptr->dbvec[icoeff][1];
+          fij[2] += fack*snaptr->dbvec[icoeff][2];
+          k++;
+          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+            double facki = coeffi[k]*bveci;
+            double fackj = coeffi[k]*snaptr->bvec[jcoeff];
+            double* dbvecj = snaptr->dbvec[jcoeff];
+            fij[0] += facki*dbvecj[0]+fackj*dbveci[0];
+            fij[1] += facki*dbvecj[1]+fackj*dbveci[1];
+            fij[2] += facki*dbvecj[2]+fackj*dbveci[2];
+            k++;
+          }
+        }
+      }
+      
       f[i][0] += fij[0];
       f[i][1] += fij[1];
       f[i][2] += fij[2];
@@ -285,14 +309,33 @@
       // evdwl = energy of atom I, sum over coeffs_k * Bi_k
 
       evdwl = coeffi[0];
-      if (gammaoneflag) {
-	snaptr->compute_bi();
-	snaptr->copy_bi2bvec();
-	for (int k = 1; k <= ncoeff; k++)
-	  evdwl += coeffi[k]*snaptr->bvec[k-1];
-      } else
-      	for (int k = 1; k <= ncoeff; k++)
-      	  evdwl += coeffi[k]*pow(snaptr->bvec[k-1],gamma);
+      if (!quadraticflag) {
+        snaptr->compute_bi();
+        snaptr->copy_bi2bvec();
+      }
+      
+      // E = beta.B + 0.5*B^t.alpha.B
+      // coeff[k] = beta[k-1] or
+      // coeff[k] = alpha_ii or
+      // coeff[k] = alpha_ij = alpha_ji, j != i
+
+      // linear contributions
+
+      for (int k = 1; k <= ncoeff; k++)
+        evdwl += coeffi[k]*snaptr->bvec[k-1];
+
+      // quadratic contributions
+
+      if (quadraticflag) {
+        int k = ncoeff+1;
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+          double bveci = snaptr->bvec[icoeff];
+          evdwl += 0.5*coeffi[k++]*bveci*bveci;
+          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+            evdwl += coeffi[k++]*bveci*snaptr->bvec[jcoeff];
+          }
+        }
+      }
       ev_tally_full(i,2.0*evdwl,0.0,0.0,delx,dely,delz);
     }
 
@@ -562,26 +605,46 @@
 
         sna[tid]->compute_dbidrj();
         sna[tid]->copy_dbi2dbvec();
-	if (!gammaoneflag) {
-	  sna[tid]->compute_bi();
-	  sna[tid]->copy_bi2bvec();
-	}
 
         fij[0] = 0.0;
         fij[1] = 0.0;
         fij[2] = 0.0;
 
+        // linear contributions
+
         for (k = 1; k <= ncoeff; k++) {
-	  double bgb;
-	  if (gammaoneflag)
-	    bgb = coeffi[k];
-	  else bgb = coeffi[k]*
-		 gamma*pow(sna[tid]->bvec[k-1],gamma-1.0);
+	  double bgb = coeffi[k];
 	  fij[0] += bgb*sna[tid]->dbvec[k-1][0];
 	  fij[1] += bgb*sna[tid]->dbvec[k-1][1];
 	  fij[2] += bgb*sna[tid]->dbvec[k-1][2];
         }
 
+      // quadratic contributions
+        
+      if (quadraticflag) {
+        sna[tid]->compute_bi();
+        sna[tid]->copy_bi2bvec();
+        int k = ncoeff+1;
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+          double bveci = sna[tid]->bvec[icoeff];
+          double fack = coeffi[k]*bveci;
+          double* dbveci = sna[tid]->dbvec[icoeff];
+          fij[0] += fack*sna[tid]->dbvec[icoeff][0];
+          fij[1] += fack*sna[tid]->dbvec[icoeff][1];
+          fij[2] += fack*sna[tid]->dbvec[icoeff][2];
+          k++;
+          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+            double facki = coeffi[k]*bveci;
+            double fackj = coeffi[k]*sna[tid]->bvec[jcoeff];
+            double* dbvecj = sna[tid]->dbvec[jcoeff];
+            fij[0] += facki*dbvecj[0]+fackj*dbveci[0];
+            fij[1] += facki*dbvecj[1]+fackj*dbveci[1];
+            fij[2] += facki*dbvecj[2]+fackj*dbveci[2];
+            k++;
+          }
+        }
+      }
+
 #if defined(_OPENMP)
 #pragma omp critical
 #endif
@@ -606,15 +669,33 @@
 
       if (eflag&&pairs[iijj][1] == 0) {
 	evdwl = coeffi[0];
-	if (gammaoneflag) {
-	  sna[tid]->compute_bi();
-	  sna[tid]->copy_bi2bvec();
-	  for (int k = 1; k <= ncoeff; k++)
-	    evdwl += coeffi[k]*sna[tid]->bvec[k-1];
-	} else
-	  for (int k = 1; k <= ncoeff; k++)
-	    evdwl += coeffi[k]*pow(sna[tid]->bvec[k-1],gamma);
 
+        sna[tid]->compute_bi();
+        sna[tid]->copy_bi2bvec();
+
+        // E = beta.B + 0.5*B^t.alpha.B
+        // coeff[k] = beta[k-1] or
+        // coeff[k] = alpha_ii or
+        // coeff[k] = alpha_ij = alpha_ji, j != i
+
+        // linear contributions
+        
+        for (int k = 1; k <= ncoeff; k++)
+          evdwl += coeffi[k]*sna[tid]->bvec[k-1];
+
+        // quadratic contributions
+        
+        if (quadraticflag) {
+          int k = ncoeff+1;
+          for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+            double bveci = sna[tid]->bvec[icoeff];
+            evdwl += 0.5*coeffi[k++]*bveci*bveci;
+            for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+              evdwl += coeffi[k++]*bveci*sna[tid]->bvec[jcoeff];
+            }
+          }
+        }
+        
 #if defined(_OPENMP)
 #pragma omp critical
 #endif
@@ -1363,6 +1444,22 @@
 
   read_files(coefffilename,paramfilename);
 
+  if (!quadraticflag)
+    ncoeff = ncoeffall - 1;
+  else {
+
+    // ncoeffall should be (ncoeff+2)*(ncoeff+1)/2
+    // so, ncoeff = floor(sqrt(2*ncoeffall))-1
+    
+    ncoeff = sqrt(2*ncoeffall)-1; 
+    ncoeffq = (ncoeff*(ncoeff+1))/2;
+    int ntmp = 1+ncoeff+ncoeffq;
+    if (ntmp != ncoeffall) {
+      printf("ncoeffall = %d ntmp = %d ncoeff = %d \n",ncoeffall,ntmp,ncoeff);
+      error->all(FLERR,"Incorrect SNAP coeff file");
+    }
+  }
+
   // read args that map atom types to SNAP elements
   // map[i] = which element the Ith atom type is, -1 if not mapped
   // map[0] is not used
@@ -1416,6 +1513,7 @@
       sna[tid]->grow_rij(nmax);
   }
 
+  printf("ncoeff = %d snancoeff = %d \n",ncoeff,sna[0]->ncoeff);
   if (ncoeff != sna[0]->ncoeff) {
     printf("ncoeff = %d snancoeff = %d \n",ncoeff,sna[0]->ncoeff);
     error->all(FLERR,"Incorrect SNAP parameter file");
@@ -1470,7 +1568,7 @@
 void PairSNAP::read_files(char *coefffilename, char *paramfilename)
 {
 
-  // open SNAP ceofficient file on proc 0
+  // open SNAP coefficient file on proc 0
 
   FILE *fpcoeff;
   if (comm->me == 0) {
@@ -1518,13 +1616,13 @@
   words[iword] = strtok(NULL,"' \t\n\r\f");
 
   int nelemfile = atoi(words[0]);
-  ncoeff = atoi(words[1])-1;
-
+  ncoeffall = atoi(words[1]);
+  
   // Set up element lists
 
   memory->create(radelem,nelements,"pair:radelem");
   memory->create(wjelem,nelements,"pair:wjelem");
-  memory->create(coeffelem,nelements,ncoeff+1,"pair:coeffelem");
+  memory->create(coeffelem,nelements,ncoeffall,"pair:coeffelem");
 
   int *found = new int[nelements];
   for (int ielem = 0; ielem < nelements; ielem++)
@@ -1569,7 +1667,7 @@
       if (strcmp(elemtmp,elements[ielem]) == 0) break;
     if (ielem == nelements) {
       if (comm->me == 0)
-	for (int icoeff = 0; icoeff <= ncoeff; icoeff++)
+	for (int icoeff = 0; icoeff < ncoeffall; icoeff++)
 	  ptr = fgets(line,MAXLINE,fpcoeff);
       continue;
     }
@@ -1578,7 +1676,7 @@
 
     if (found[ielem]) {
       if (comm->me == 0)
-	for (int icoeff = 0; icoeff <= ncoeff; icoeff++)
+	for (int icoeff = 0; icoeff < ncoeffall; icoeff++)
 	  ptr = fgets(line,MAXLINE,fpcoeff);
       continue;
     }
@@ -1595,7 +1693,7 @@
 			  elements[ielem], radelem[ielem], wjelem[ielem]);
     }
 
-    for (int icoeff = 0; icoeff <= ncoeff; icoeff++) {
+    for (int icoeff = 0; icoeff < ncoeffall; icoeff++) {
       if (comm->me == 0) {
 	ptr = fgets(line,MAXLINE,fpcoeff);
 	if (ptr == NULL) {
@@ -1629,13 +1727,12 @@
 
   // Set defaults for optional keywords
 
-  gamma = 1.0;
-  gammaoneflag = 1;
   rfac0 = 0.99363;
   rmin0 = 0.0;
   diagonalstyle = 3;
   switchflag = 1;
   bzeroflag = 1;
+  quadraticflag = 0;
   
   // open SNAP parameter file on proc 0
 
@@ -1689,9 +1786,7 @@
     } else if (strcmp(keywd,"twojmax") == 0) {
       twojmax = atoi(keyval);
       twojmaxflag = 1;
-    } else if (strcmp(keywd,"gamma") == 0)
-      gamma = atof(keyval);
-    else if (strcmp(keywd,"rfac0") == 0)
+    } else if (strcmp(keywd,"rfac0") == 0)
       rfac0 = atof(keyval);
     else if (strcmp(keywd,"rmin0") == 0)
       rmin0 = atof(keyval);
@@ -1701,6 +1796,8 @@
       switchflag = atoi(keyval);
     else if (strcmp(keywd,"bzeroflag") == 0)
       bzeroflag = atoi(keyval);
+    else if (strcmp(keywd,"quadraticflag") == 0)
+      quadraticflag = atoi(keyval);
     else
       error->all(FLERR,"Incorrect SNAP parameter file");
   }
@@ -1708,9 +1805,6 @@
   if (rcutfacflag == 0 || twojmaxflag == 0)
     error->all(FLERR,"Incorrect SNAP parameter file");
 
-  if (gamma == 1.0) gammaoneflag = 1;
-  else gammaoneflag = 0;
-
   delete[] found;
 }
 
@@ -1726,7 +1820,7 @@
   bytes += n*n*sizeof(double);
   bytes += 3*nmax*sizeof(double);
   bytes += nmax*sizeof(int);
-  bytes += (2*ncoeff+1)*sizeof(double);
+  bytes += (2*ncoeffall)*sizeof(double);
   bytes += (ncoeff*3)*sizeof(double);
   bytes += sna[0]->memory_usage()*nthreads;
   return bytes;
diff -Naur lammps-19May17/src/SNAP/pair_snap.h lammps-20Jun17/src/SNAP/pair_snap.h
--- lammps-19May17/src/SNAP/pair_snap.h	2017-03-22 22:07:43.000000000 -0600
+++ lammps-20Jun17/src/SNAP/pair_snap.h	2017-05-19 18:24:19.407362000 -0600
@@ -38,7 +38,7 @@
   double memory_usage();
 
 protected:
-  int ncoeff;
+  int ncoeff, ncoeffq, ncoeffall;
   double **bvec, ***dbvec;
   class SNA** sna;
   int nmax;
@@ -89,7 +89,6 @@
   //  timespec starttime, endtime;
   double timers[4];
 #endif
-  double gamma;
 
   double rcutmax;               // max cutoff for all elements
   int nelements;                // # of unique elements
@@ -98,10 +97,9 @@
   double *wjelem;               // elements weights
   double **coeffelem;           // element bispectrum coefficients
   int *map;                     // mapping from atom types to elements
-  int twojmax, diagonalstyle, switchflag, bzeroflag;
+  int twojmax, diagonalstyle, switchflag, bzeroflag, quadraticflag;
   double rcutfac, rfac0, rmin0, wj1, wj2;
   int rcutfacflag, twojmaxflag; // flags for required parameters
-  int gammaoneflag;              // 1 if parameter gamma is 1
 };
 
 }
diff -Naur lammps-19May17/src/USER-CGDNA/README lammps-20Jun17/src/USER-CGDNA/README
--- lammps-19May17/src/USER-CGDNA/README	2017-03-30 09:35:22.000000000 -0600
+++ lammps-20Jun17/src/USER-CGDNA/README	2017-06-15 09:50:15.051966000 -0600
@@ -39,10 +39,10 @@
 The creator of this package is:
 
 Dr Oliver Henrich
-University of Strathclyde, UK
+University of Strathclyde, Glasgow, UK
+oliver.henrich at strath.ac.uk
 University of Edinburgh, UK
-ohenrich@ph.ed.ac.uk
-o.henrich@epcc.ed.ac.uk
+ohenrich at staffmail.ed.ac.uk
 
 --------------------------------------------------------------------------
 
diff -Naur lammps-19May17/src/USER-DPD/fix_shardlow.cpp lammps-20Jun17/src/USER-DPD/fix_shardlow.cpp
--- lammps-19May17/src/USER-DPD/fix_shardlow.cpp	2017-02-21 15:56:21.000000000 -0700
+++ lammps-20Jun17/src/USER-DPD/fix_shardlow.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -184,12 +184,12 @@
   bool fixShardlow = false;
 
   for (int i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"nvt") == 0 || strcmp(modify->fix[i]->style,"npt") == 0)
+    if (strncmp(modify->fix[i]->style,"nvt",3) == 0 || strncmp(modify->fix[i]->style,"npt",3) == 0)
       error->all(FLERR,"Cannot use constant temperature integration routines with DPD.");
 
   for (int i = 0; i < modify->nfix; i++){
-    if (strcmp(modify->fix[i]->style,"shardlow") == 0) fixShardlow = true;
-    if (strcmp(modify->fix[i]->style,"nve") == 0 || (strcmp(modify->fix[i]->style,"nph") == 0)){
+    if (strncmp(modify->fix[i]->style,"shardlow",3) == 0) fixShardlow = true;
+    if (strncmp(modify->fix[i]->style,"nve",3) == 0 || (strncmp(modify->fix[i]->style,"nph",3) == 0)){
       if(fixShardlow) break;
       else error->all(FLERR,"The deterministic integrator must follow fix shardlow in the input file.");
     }
diff -Naur lammps-19May17/src/USER-DRUDE/fix_drude.cpp lammps-20Jun17/src/USER-DRUDE/fix_drude.cpp
--- lammps-19May17/src/USER-DRUDE/fix_drude.cpp	2015-12-09 14:44:39.000000000 -0700
+++ lammps-20Jun17/src/USER-DRUDE/fix_drude.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -28,8 +28,6 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-FixDrude *FixDrude::sptr = NULL;
-
 /* ---------------------------------------------------------------------- */
 
 FixDrude::FixDrude(LAMMPS *lmp, int narg, char **arg) :
@@ -111,7 +109,6 @@
   std::vector<tagint> core_drude_vec;
   partner_set = new std::set<tagint>[nlocal]; // Temporary sets of bond partner tags
 
-  sptr = this;
   if (atom->molecular == 1)
   {
     // Build list of my atoms' bond partners
@@ -149,7 +146,7 @@
   // Loop on procs to fill my atoms' sets of bond partners
   comm->ring(core_drude_vec.size(), sizeof(tagint),
              (char *) core_drude_vec.data(),
-             4, ring_build_partner, NULL, 1);
+             4, ring_build_partner, NULL, (void *)this, 1);
 
   // Build the list of my Drudes' tags
   // The only bond partners of a Drude particle is its core,
@@ -165,7 +162,7 @@
   // so that each core finds its Drude.
   comm->ring(drude_vec.size(), sizeof(tagint),
              (char *) drude_vec.data(),
-             3, ring_search_drudeid, NULL, 1);
+             3, ring_search_drudeid, NULL, (void *)this, 1);
   delete [] partner_set;
 }
 
@@ -174,14 +171,15 @@
  * Look in my cores' bond partner tags if there is a Drude tag.
  * If so fill this core's dureid.
 ------------------------------------------------------------------------- */
-void FixDrude::ring_search_drudeid(int size, char *cbuf){
+void FixDrude::ring_search_drudeid(int size, char *cbuf, void *ptr){
   // Search for the drude partner of my cores
-  Atom *atom = sptr->atom;
+  FixDrude *fdptr = (FixDrude *) ptr;
+  Atom *atom = fdptr->atom;
   int nlocal = atom->nlocal;
   int *type = atom->type;
-  std::set<tagint> *partner_set = sptr->partner_set;
-  tagint *drudeid = sptr->drudeid;
-  int *drudetype = sptr->drudetype;
+  std::set<tagint> *partner_set = fdptr->partner_set;
+  tagint *drudeid = fdptr->drudeid;
+  int *drudetype = fdptr->drudetype;
 
   tagint *first = (tagint *) cbuf;
   tagint *last = first + size;
@@ -203,11 +201,12 @@
  * buffer contains bond partners. Look for my atoms and add their partner's
  * tag in its set of bond partners.
 ------------------------------------------------------------------------- */
-void FixDrude::ring_build_partner(int size, char *cbuf){
+void FixDrude::ring_build_partner(int size, char *cbuf, void *ptr){
   // Add partners from incoming list
-  Atom *atom = sptr->atom;
+  FixDrude *fdptr = (FixDrude *) ptr;
+  Atom *atom = fdptr->atom;
   int nlocal = atom->nlocal;
-  std::set<tagint> *partner_set = sptr->partner_set;
+  std::set<tagint> *partner_set = fdptr->partner_set;
   tagint *it = (tagint *) cbuf;
   tagint *last = it + size;
 
@@ -338,11 +337,11 @@
   // Remove Drude particles from the special lists of each proc
   comm->ring(drude_vec.size(), sizeof(tagint),
              (char *) drude_vec.data(),
-             9, ring_remove_drude, NULL, 1);
+             9, ring_remove_drude, NULL, (void *)this, 1);
   // Add back Drude particles in the lists just after their core
   comm->ring(core_drude_vec.size(), sizeof(tagint),
              (char *) core_drude_vec.data(),
-             10, ring_add_drude, NULL, 1);
+             10, ring_add_drude, NULL, (void *)this, 1);
 
   // Check size of special list
   nspecmax_loc = 0;
@@ -373,16 +372,17 @@
   // Copy core's list into their drude list
   comm->ring(core_special_vec.size(), sizeof(tagint),
              (char *) core_special_vec.data(),
-             11, ring_copy_drude, NULL, 1);
+             11, ring_copy_drude, NULL, (void *)this, 1);
 }
 
 /* ----------------------------------------------------------------------
  * When receive buffer, build a set of drude tags, look into my atoms'
  * special list if some tags are drude particles. If so, remove it.
 ------------------------------------------------------------------------- */
-void FixDrude::ring_remove_drude(int size, char *cbuf){
+void FixDrude::ring_remove_drude(int size, char *cbuf, void *ptr){
   // Remove all drude particles from special list
-  Atom *atom = sptr->atom;
+  FixDrude *fdptr = (FixDrude *) ptr;
+  Atom *atom = fdptr->atom;
   int nlocal = atom->nlocal;
   int **nspecial = atom->nspecial;
   tagint **special = atom->special;
@@ -390,7 +390,7 @@
   tagint *first = (tagint *) cbuf;
   tagint *last = first + size;
   std::set<tagint> drude_set(first, last);
-  int *drudetype = sptr->drudetype;
+  int *drudetype = fdptr->drudetype;
 
   for (int i=0; i<nlocal; i++) {
     if (drudetype[type[i]] == DRUDE_TYPE) continue;
@@ -415,16 +415,17 @@
  * Loop on my atoms' special list to find core tags. Insert their Drude
  * particle if they have one.
 ------------------------------------------------------------------------- */
-void FixDrude::ring_add_drude(int size, char *cbuf){
+void FixDrude::ring_add_drude(int size, char *cbuf, void *ptr){
   // Assume special array size is big enough
   // Add all particle just after their core in the special list
-  Atom *atom = sptr->atom;
+  FixDrude *fdptr = (FixDrude *) ptr;
+  Atom *atom = fdptr->atom;
   int nlocal = atom->nlocal;
   int **nspecial = atom->nspecial;
   tagint **special = atom->special;
   int *type = atom->type;
-  tagint *drudeid = sptr->drudeid;
-  int *drudetype = sptr->drudetype;
+  tagint *drudeid = fdptr->drudeid;
+  int *drudetype = fdptr->drudetype;
 
   tagint *first = (tagint *) cbuf;
   tagint *last = first + size;
@@ -471,15 +472,16 @@
  * in the buffer. Loop on my Drude particles and copy their special
  * info from that of their core if the latter is found in the map.
 ------------------------------------------------------------------------- */
-void FixDrude::ring_copy_drude(int size, char *cbuf){
+void FixDrude::ring_copy_drude(int size, char *cbuf, void *ptr){
   // Copy special list of drude from its core (except itself)
-  Atom *atom = sptr->atom;
+  FixDrude *fdptr = (FixDrude *) ptr;
+  Atom *atom = fdptr->atom;
   int nlocal = atom->nlocal;
   int **nspecial = atom->nspecial;
   tagint **special = atom->special;
   int *type = atom->type;
-  tagint *drudeid = sptr->drudeid;
-  int *drudetype = sptr->drudetype;
+  tagint *drudeid = fdptr->drudeid;
+  int *drudetype = fdptr->drudetype;
 
   tagint *first = (tagint *) cbuf;
   tagint *last = first + size;
diff -Naur lammps-19May17/src/USER-DRUDE/fix_drude.h lammps-20Jun17/src/USER-DRUDE/fix_drude.h
--- lammps-19May17/src/USER-DRUDE/fix_drude.h	2015-07-27 09:00:00.000000000 -0600
+++ lammps-20Jun17/src/USER-DRUDE/fix_drude.h	2017-06-15 11:13:46.229555000 -0600
@@ -50,16 +50,15 @@
 
 private:
   int rebuildflag;
-  static FixDrude *sptr;
   std::set<tagint> * partner_set;
 
   void build_drudeid();
-  static void ring_search_drudeid(int size, char *cbuf);
-  static void ring_build_partner(int size, char *cbuf);
+  static void ring_search_drudeid(int size, char *cbuf, void *ptr);
+  static void ring_build_partner(int size, char *cbuf, void *ptr);
   void rebuild_special();
-  static void ring_remove_drude(int size, char *cbuf);
-  static void ring_add_drude(int size, char *cbuf);
-  static void ring_copy_drude(int size, char *cbuf);
+  static void ring_remove_drude(int size, char *cbuf, void *ptr);
+  static void ring_add_drude(int size, char *cbuf, void *ptr);
+  static void ring_copy_drude(int size, char *cbuf, void *ptr);
 };
 
 }
diff -Naur lammps-19May17/src/USER-INTEL/README lammps-20Jun17/src/USER-INTEL/README
--- lammps-19May17/src/USER-INTEL/README	2016-06-28 07:29:16.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/README	2017-06-16 16:51:16.564208000 -0600
@@ -4,6 +4,7 @@
                      --------------------------------
                      
              W. Michael Brown (Intel) michael.w.brown at intel.com
+                   William McDoniel (RWTH Aachen University)
                    Rodrigo Canales (RWTH Aachen University)
                   Markus H�hnerbach (RWTH Aachen University)
                            Stan Moore (Sandia)
@@ -14,15 +15,25 @@
 
 -----------------------------------------------------------------------------
 
-This package is based on the USER-OMP package and provides LAMMPS styles that:
+This package provides LAMMPS styles that:
 
    1. include support for single and mixed precision in addition to double.
    2. include modifications to support vectorization for key routines
+   3. include modifications for data layouts to improve cache efficiency
    3. include modifications to support offload to Intel(R) Xeon Phi(TM) 
       coprocessors
 
 -----------------------------------------------------------------------------
 
+For Intel server processors codenamed "Skylake", the following flags should
+be added or changed in the Makefile depending on the version:
+
+2017 update 2         - No changes needed
+2017 updates 3 or 4   - Use -xCOMMON-AVX512 and not -xHost or -xCORE-AVX512
+2018 or newer         - Use -xHost or -xCORE-AVX512 and -qopt-zmm-usage=high 
+
+-----------------------------------------------------------------------------
+
 When using the suffix command with "intel", intel styles will be used if they
 exist. If the suffix command is used with "hybrid intel omp" and the USER-OMP 
 USER-OMP styles will be used whenever USER-INTEL styles are not available. This
diff -Naur lammps-19May17/src/USER-INTEL/TEST/README lammps-20Jun17/src/USER-INTEL/TEST/README
--- lammps-19May17/src/USER-INTEL/TEST/README	2016-07-01 17:21:38.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/TEST/README	2017-06-16 16:51:16.564208000 -0600
@@ -4,6 +4,7 @@
 # in.intel.lj -	        Atomic fluid (LJ Benchmark)
 # in.intel.rhodo -      Protein (Rhodopsin Benchmark)
 # in.intel.lc -	        Liquid Crystal w/ Gay-Berne potential
+# in.intel.eam -	Copper benchmark with Embedded Atom Method
 # in.intel.sw -	        Silicon benchmark with Stillinger-Weber
 # in.intel.tersoff -    Silicon benchmark with Tersoff
 # in.intel.water -      Coarse-grain water benchmark using Stillinger-Weber
@@ -11,20 +12,27 @@
 #############################################################################
 
 #############################################################################
-# Expected Timesteps/second with turbo on and HT enabled, LAMMPS 18-Jun-2016
+# Expected Timesteps/second with turbo on and HT enabled, LAMMPS June-2017
+#  - Compiled w/ Intel Parallel Studio 2017u2 and Makefile.intel_cpu_intelmpi
 #
 #                     Xeon E5-2697v4     Xeon Phi 7250
 #                    
-# in.intel.lj -          162.764             179.148
-# in.intel.rhodo -        11.633              13.668
-# in.intel.lc -	          19.136              24.863
-# in.intel.sw -	         139.048             152.026
-# in.intel.tersoff -      82.663              92.985
-# in.intel.water -        59.838              85.704
+# in.intel.lj -            199.5               282.3
+# in.intel.rhodo -          12.4                17.5
+# in.intel.lc -	            19.0                25.7
+# in.intel.eam -            59.4                92.8
+# in.intel.sw -	           132.4               161.9
+# in.intel.tersoff -        83.3               101.1
+# in.intel.water -          53.4                90.3
 #
 #############################################################################
 
 #############################################################################
+# For Skylake server (Xeon) architectures, see notes in the USER-INTEL/README
+# for build flags that should be used. 
+#############################################################################
+
+#############################################################################
 # For Haswell (Xeon v3) architectures, depending on the compiler version, 
 # it may give better performance to compile for an AVX target (with -xAVX 
 # compiler option) instead of -xHost or -xCORE-AVX2 for some of the 
@@ -42,7 +50,18 @@
 # -v m 0.5		# Run for half as long
 #############################################################################
 
-#	Example for running benchmarks:
+#############################################################################
+# The LAMMPS newton setting can be controlled from the commandline for the
+# benchmarks with the N variable:
+#
+# -v N on		# newton on
+# -v N off		# newton off
+#
+# The default is on for all of the benchmarks except for LJ where the off
+# setting performs best with the USER-INTEL package
+#############################################################################
+
+#	Example for running benchmarks (see run_benchmarks.sh for script):
 
 # 	Number of physical cores per node not including hyperthreads
 export LMP_CORES=28
@@ -57,26 +76,35 @@
 #      LAMMPS root directory
 export LMP_ROOT=../../../
                
-source /opt/intel/parallel_studio_xe_2016.2.062/psxevars.sh
+source source /opt/intel/parallel_studio_xe_2017.2.050/psxevars.sh
+export KMP_BLOCKTIME=0
 export I_MPI_PIN_DOMAIN=core
 export I_MPI_FABRICS=shm		# For single node
 
+# ONLY FOR INTEL XEON PHI x200 SERIES PROCESSORS
+export I_MPI_SHM_LMT=shm
+
 #      Generate the restart file for use with liquid crystal benchmark
 mpirun -np $LMP_CORES $LMP_BIN -in in.lc_generate_restart -log none
 
 #      Benchmark to run
 export bench=in.intel.lj
 
+#############################################################################
+# For Intel Xeon Phi x200 series processors best performance is achieved by
+# using MCDRAM. In flat mode, this can be achieved with numactl,
+# MPI environment variables, or other options provided by batch schedulers
+#############################################################################
 
 #############################################################################
 # To run without a optimization package
 #############################################################################
-mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none
+mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -v N on
 
 #############################################################################
 # To run with USER-OMP package
 #############################################################################
-mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk omp 0 -sf omp
+mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk omp 0 -sf omp -v N on
 
 #############################################################################
 # To run with USER-INTEL package and no coprocessor
@@ -89,6 +117,9 @@
 mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk intel 1 -sf intel
 
 #############################################################################
-# If using PPPM (in.intel.rhodo) on Intel Xeon Phi x200 series processors
+# If using PPPM (e.g. in.intel.rhodo) on Intel Xeon Phi x200 series 
+#   or Skylake processors
 #############################################################################
-mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk intel 0 omp 3 lrt yes -sf intel
+export KMP_AFFINITY=none
+rthreads=$((OMP_NUM_THREADS-1))
+mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk intel 0 omp $rthreads lrt yes -sf intel
diff -Naur lammps-19May17/src/USER-INTEL/TEST/in.intel.eam lammps-20Jun17/src/USER-INTEL/TEST/in.intel.eam
--- lammps-19May17/src/USER-INTEL/TEST/in.intel.eam	2017-01-09 13:30:53.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/TEST/in.intel.eam	2017-06-16 16:51:16.564208000 -0600
@@ -1,4 +1,6 @@
 # bulk Cu lattice
+
+variable        N index on      # Newton Setting
 variable	w index 10      # Warmup Timesteps
 variable	t index 3100    # Main Run Timesteps
 variable	m index 1       # Main Run Timestep Multiplier
@@ -13,6 +15,7 @@
 variable	rr equal floor($t*$m)
 variable	root getenv LMP_ROOT
 
+newton          $N
 if "$n > 0"	then "processors * * * grid numa"
 
 variable	xx equal 20*$x
diff -Naur lammps-19May17/src/USER-INTEL/TEST/in.intel.lc lammps-20Jun17/src/USER-INTEL/TEST/in.intel.lc
--- lammps-19May17/src/USER-INTEL/TEST/in.intel.lc	2016-04-07 16:22:19.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/TEST/in.intel.lc	2017-06-16 16:51:16.564208000 -0600
@@ -3,6 +3,7 @@
 # shape: 2 1.5 1
 # cutoff 4.0 with skin 0.8
 
+variable        N index on      # Newton Setting
 variable        w index 10	# Warmup Timesteps
 variable        t index 840	# Main Run Timesteps
 variable        m index 1	# Main Run Timestep Multiplier
@@ -15,6 +16,7 @@
 
 variable        rr equal floor($t*$m)
 
+newton          $N
 if "$n > 0"	then "processors * * * grid numa"
 
 units		lj
diff -Naur lammps-19May17/src/USER-INTEL/TEST/in.intel.lj lammps-20Jun17/src/USER-INTEL/TEST/in.intel.lj
--- lammps-19May17/src/USER-INTEL/TEST/in.intel.lj	2016-04-07 16:22:19.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/TEST/in.intel.lj	2017-06-16 16:51:16.564208000 -0600
@@ -1,5 +1,6 @@
 # 3d Lennard-Jones melt
 
+variable        N index off     # Newton Setting
 variable	w index 10	# Warmup Timesteps
 variable	t index 7900	# Main Run Timesteps
 variable	m index 1	# Main Run Timestep Multiplier
@@ -15,6 +16,7 @@
 variable	zz equal 20*$z
 variable	rr equal floor($t*$m)
 
+newton          $N
 if "$n > 0"	then "processors * * * grid numa"
 
 units		lj
diff -Naur lammps-19May17/src/USER-INTEL/TEST/in.intel.rhodo lammps-20Jun17/src/USER-INTEL/TEST/in.intel.rhodo
--- lammps-19May17/src/USER-INTEL/TEST/in.intel.rhodo	2016-07-01 17:21:38.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/TEST/in.intel.rhodo	2017-06-16 16:51:16.564208000 -0600
@@ -1,5 +1,6 @@
 # Rhodopsin model
 
+variable        N index on      # Newton Setting
 variable	w index 10	# Warmup Timesteps
 variable	t index 520	# Main Run Timesteps
 variable	m index 1	# Main Run Timestep Multiplier
@@ -16,10 +17,11 @@
 variable	rr equal floor($t*$m)
 variable        root getenv LMP_ROOT
 
+newton          $N
 if "$n > 0"	then "processors * * * grid numa"
 
 units           real  
-neigh_modify    delay 5 every 1 binsize $b
+neigh_modify    delay 5 every 1
 
 atom_style      full  
 bond_style      harmonic 
diff -Naur lammps-19May17/src/USER-INTEL/TEST/in.intel.sw lammps-20Jun17/src/USER-INTEL/TEST/in.intel.sw
--- lammps-19May17/src/USER-INTEL/TEST/in.intel.sw	2016-04-07 16:22:19.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/TEST/in.intel.sw	2017-06-16 16:51:16.564208000 -0600
@@ -1,5 +1,6 @@
 # bulk Si via Stillinger-Weber
 
+variable        N index on      # Newton Setting
 variable        w index 10      # Warmup Timesteps
 variable        t index 6200	# Main Run Timesteps
 variable        m index 1       # Main Run Timestep Multiplier
@@ -16,6 +17,7 @@
 variable        rr equal floor($t*$m)
 variable        root getenv LMP_ROOT
 
+newton          $N
 if "$n > 0"     then "processors * * * grid numa"
 
 units		metal
diff -Naur lammps-19May17/src/USER-INTEL/TEST/in.intel.tersoff lammps-20Jun17/src/USER-INTEL/TEST/in.intel.tersoff
--- lammps-19May17/src/USER-INTEL/TEST/in.intel.tersoff	2016-04-07 16:22:19.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/TEST/in.intel.tersoff	2017-06-16 16:51:16.564208000 -0600
@@ -1,5 +1,6 @@
 # bulk Si via Tersoff
 
+variable        N index on      # Newton Setting
 variable        w index 10      # Warmup Timesteps
 variable        t index 2420	# Main Run Timesteps
 variable        m index 1       # Main Run Timestep Multiplier
@@ -16,6 +17,7 @@
 variable        rr equal floor($t*$m)
 variable        root getenv LMP_ROOT
 
+newton          $N
 if "$n > 0"     then "processors * * * grid numa"
 
 units		metal
diff -Naur lammps-19May17/src/USER-INTEL/TEST/in.intel.water lammps-20Jun17/src/USER-INTEL/TEST/in.intel.water
--- lammps-19May17/src/USER-INTEL/TEST/in.intel.water	2016-04-07 16:22:19.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/TEST/in.intel.water	2017-06-16 16:51:16.564208000 -0600
@@ -1,5 +1,6 @@
 # Coarse-grain water simulation using Stillinger-Weber
 
+variable        N index on      # Newton Setting
 variable        w index 10      # Warmup Timesteps
 variable        t index 2600	# Main Run Timesteps
 variable        m index 1       # Main Run Timestep Multiplier
@@ -11,6 +12,7 @@
 variable	z index 2
 variable        rr equal floor($t*$m)
 
+newton          $N
 if "$n > 0"     then "processors * * * grid numa"
 
 units		real
diff -Naur lammps-19May17/src/USER-INTEL/TEST/in.lc_generate_restart lammps-20Jun17/src/USER-INTEL/TEST/in.lc_generate_restart
--- lammps-19May17/src/USER-INTEL/TEST/in.lc_generate_restart	2016-04-07 16:22:19.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/TEST/in.lc_generate_restart	2017-06-16 16:51:16.564208000 -0600
@@ -4,13 +4,13 @@
 # cutoff 4.0 with skin 0.8
 # NPT, T=2.4, P=8.0
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	i equal $x*32
-variable	j equal $y*32
-variable	k equal $z*32
+variable	xt index 1
+variable	yt index 1
+variable	zt index 1
+
+variable	i equal ${xt}*32
+variable	j equal ${yt}*32
+variable	k equal ${zt}*32
 
 units		lj
 atom_style	ellipsoid
diff -Naur lammps-19May17/src/USER-INTEL/TEST/run_benchmarks.sh lammps-20Jun17/src/USER-INTEL/TEST/run_benchmarks.sh
--- lammps-19May17/src/USER-INTEL/TEST/run_benchmarks.sh	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/TEST/run_benchmarks.sh	2017-06-16 16:51:48.540505000 -0600
@@ -0,0 +1,86 @@
+#!/bin/bash
+
+#########################################################################
+# Adjust settings below for your system
+#########################################################################
+
+# --------------------- MPI Launch Command
+
+export MPI="mpirun"           
+#export MPI="numactl -p 1 mpirun"    # -- Systems w/ MCDRAM in flat mode
+
+# ------------- Name and location of the LAMMPS binary
+
+export LMP_BIN=../../lmp_intel_cpu_intelmpi
+#export LMP_BIN=../../lmp_knl
+
+# ------------- Directory containing the LAMMPS installation
+
+export LMP_ROOT=../../../
+
+# ------------- Number of physical cores (not HW threads)
+
+export LMP_CORES=36            # -- For Intel Xeon E5-2697v4 SKU
+#export LMP_CORES=68           # -- For Intel Xeon Phi x200 7250 SKU
+
+# ------------- Number of HW threads to use in tests
+
+export LMP_THREAD_LIST="2"     # -- For 2 threads per core w/ HT enabled
+#export LMP_THREAD_LIST="2 4"   # -- For 2 threads per core w/ HT enabled
+
+# ------------- MPI Tuning Parameters
+
+#export I_MPI_SHM_LMT=shm      # -- Uncomment for Xeon Phi x200 series
+
+# ------------- Library locations for build
+
+#source /opt/intel/parallel_studio_xe_2017.2.050/psxevars.sh
+
+#########################################################################
+# End settings for your system
+#########################################################################
+
+export WORKLOADS="lj rhodo rhodo_lrt lc sw water eam"
+export LMP_ARGS="-pk intel 0 -sf intel -screen none -v d 1"
+export RLMP_ARGS="-pk intel 0 lrt yes -sf intel -screen none -v d 1"
+
+export LOG_DIR_HEADER=`echo $LMP_BIN | sed 's/\.\.\///g' | sed 's/\.\///g'`
+export LOG_DIR_HOST=`hostname`
+export DATE_STRING=`date +%s`
+export LOG_DIR=$LOG_DIR_HOST"_"$LOG_DIR_HEADER"_"$DATE_STRING
+mkdir $LOG_DIR
+
+export I_MPI_PIN_DOMAIN=core
+export I_MPI_FABRICS=shm
+export KMP_BLOCKTIME=0
+
+echo -n "Creating restart file...."
+$MPI -np $LMP_CORES $LMP_BIN -in in.lc_generate_restart -log none $LMP_ARGS
+echo "Done."
+for threads in $LMP_THREAD_LIST
+do
+  export OMP_NUM_THREADS=$threads
+  for workload in $WORKLOADS
+  do
+    export LOGFILE=$LOG_DIR/$workload.$LMP_CORES"c"$threads"t".log
+    echo "Running $LOGFILE"
+    cmd="$MPI -np $LMP_CORES $LMP_BIN -in in.intel.$workload -log $LOGFILE $LMP_ARGS";
+    rthreads=$threads
+    unset KMP_AFFINITY
+    $cmd
+
+    # - For benchmarks with PPPM, also try LRT mode
+    if [ $workload = "rhodo" ]; then
+      export LOGFILE=$LOG_DIR/$workload"_lrt".$LMP_CORES"c"$threads"t".log
+      cmd="$MPI -np $LMP_CORES $LMP_BIN -in in.intel.$workload -log $LOGFILE $RLMP_ARGS";
+      rthreads=$((threads-1))
+      export KMP_AFFINITY=none
+      export OMP_NUM_THREADS=$rthreads
+      echo "  $cmd" >> $LOG_DIR/commands.info
+      $cmd
+    fi
+  done
+done
+
+# Performance reported by LAMMPS (Timesteps/second ignoring warm-up run)
+grep Perf $LOG_DIR/*.log | awk 'BEGIN{n=1}n%2==0{print $0}{n++}' | sed 's/\/day//g' | sed 's/steps\/s/steps_s/g' | sed 's/hours\/ns//g' | sed 's/.*\///g' | sed 's/\.log:Performance://g' | awk '{c=NF-1; print $1,$c}'
diff -Naur lammps-19May17/src/USER-INTEL/angle_charmm_intel.cpp lammps-20Jun17/src/USER-INTEL/angle_charmm_intel.cpp
--- lammps-19May17/src/USER-INTEL/angle_charmm_intel.cpp	2016-02-15 08:33:36.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/angle_charmm_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -37,7 +37,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-AngleCharmmIntel::AngleCharmmIntel(LAMMPS *lmp) : AngleCharmm(lmp) 
+AngleCharmmIntel::AngleCharmmIntel(LAMMPS *lmp) : AngleCharmm(lmp)
 {
   suffix_flag |= Suffix::INTEL;
 }
@@ -74,23 +74,23 @@
 
 template <class flt_t, class acc_t>
 void AngleCharmmIntel::compute(int eflag, int vflag,
-			       IntelBuffers<flt_t,acc_t> *buffers,
-			       const ForceConst<flt_t> &fc)
+                               IntelBuffers<flt_t,acc_t> *buffers,
+                               const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = 0;
 
   if (evflag) {
-    if (eflag) {
+    if (vflag && !eflag) {
       if (force->newton_bond)
-	eval<1,1,1>(vflag, buffers, fc);
+        eval<0,1,1>(vflag, buffers, fc);
       else
-	eval<1,1,0>(vflag, buffers, fc);
+        eval<0,1,0>(vflag, buffers, fc);
     } else {
       if (force->newton_bond)
-	eval<1,0,1>(vflag, buffers, fc);
+        eval<1,1,1>(vflag, buffers, fc);
       else
-	eval<1,0,0>(vflag, buffers, fc);
+        eval<1,1,0>(vflag, buffers, fc);
     }
   } else {
     if (force->newton_bond)
@@ -102,10 +102,10 @@
 
 /* ---------------------------------------------------------------------- */
 
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void AngleCharmmIntel::eval(const int vflag, 
-			    IntelBuffers<flt_t,acc_t> *buffers,
-			    const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void AngleCharmmIntel::eval(const int vflag,
+                            IntelBuffers<flt_t,acc_t> *buffers,
+                            const ForceConst<flt_t> &fc)
 
 {
   const int inum = neighbor->nanglelist;
@@ -126,31 +126,42 @@
   const int nthreads = tc;
 
   acc_t oeangle, ov0, ov1, ov2, ov3, ov4, ov5;
-  if (EVFLAG) {
-    if (EFLAG)
-      oeangle = (acc_t)0.0;
-    if (vflag) {
-      ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
-    }
+  if (EFLAG) oeangle = (acc_t)0.0;
+  if (VFLAG && vflag) {
+    ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
   }
 
   #if defined(_OPENMP)
   #pragma omp parallel default(none) \
-    shared(f_start,f_stride,fc)	\
+    shared(f_start,f_stride,fc) \
     reduction(+:oeangle,ov0,ov1,ov2,ov3,ov4,ov5)
   #endif
   {
-    int nfrom, nto, tid;
+    int nfrom, npl, nto, tid;
+    #ifdef LMP_INTEL_USE_SIMDOFF
     IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+    #else
+    IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+    #endif
 
     FORCE_T * _noalias const f = f_start + (tid * f_stride);
     if (fix->need_zero(tid))
       memset(f, 0, f_stride * sizeof(FORCE_T));
 
-    const int4_t * _noalias const anglelist = 
+    const int4_t * _noalias const anglelist =
       (int4_t *) neighbor->anglelist[0];
 
-    for (int n = nfrom; n < nto; n++) {
+    #ifdef LMP_INTEL_USE_SIMDOFF
+    acc_t seangle, sv0, sv1, sv2, sv3, sv4, sv5;
+    if (EFLAG) seangle = (acc_t)0.0;
+    if (VFLAG && vflag) {
+      sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
+    }
+    #pragma simd reduction(+:seangle, sv0, sv1, sv2, sv3, sv4, sv5)
+    for (int n = nfrom; n < nto; n ++) {
+    #else
+    for (int n = nfrom; n < nto; n += npl) {
+    #endif
       const int i1 = anglelist[n].a;
       const int i2 = anglelist[n].b;
       const int i3 = anglelist[n].c;
@@ -229,40 +240,58 @@
 
       // apply force to each of 3 atoms
 
-      if (NEWTON_BOND || i1 < nlocal) {
-        f[i1].x += f1x;
-	f[i1].y += f1y;
-	f[i1].z += f1z;
+      #ifdef LMP_INTEL_USE_SIMDOFF
+      #pragma simdoff
+      #endif
+      {
+        if (NEWTON_BOND || i1 < nlocal) {
+          f[i1].x += f1x;
+          f[i1].y += f1y;
+          f[i1].z += f1z;
+        }
+
+        if (NEWTON_BOND || i2 < nlocal) {
+          f[i2].x -= f1x + f3x;
+          f[i2].y -= f1y + f3y;
+          f[i2].z -= f1z + f3z;
+        }
+
+        if (NEWTON_BOND || i3 < nlocal) {
+          f[i3].x += f3x;
+          f[i3].y += f3y;
+          f[i3].z += f3z;
+        }
       }
 
-      if (NEWTON_BOND || i2 < nlocal) {
-        f[i2].x -= f1x + f3x;
-        f[i2].y -= f1y + f3y;
-        f[i2].z -= f1z + f3z;
-      }
-
-      if (NEWTON_BOND || i3 < nlocal) {
-        f[i3].x += f3x;
-        f[i3].y += f3y;
-        f[i3].z += f3z;
-      }
-
-      if (EVFLAG) {
-	IP_PRE_ev_tally_angle(EFLAG, eatom, vflag, eangle, i1, i2, i3,f1x, 
-                              f1y, f1z, f3x, f3y, f3z, delx1, dely1, delz1, 
-                              delx2, dely2, delz2, oeangle, f, NEWTON_BOND, 
-                              nlocal, ov0, ov1, ov2, ov3, ov4, ov5);
+      if (EFLAG || VFLAG) {
+        #ifdef LMP_INTEL_USE_SIMDOFF
+        IP_PRE_ev_tally_angle(EFLAG, VFLAG, eatom, vflag, eangle, i1, i2,
+                              i3, f1x, f1y, f1z, f3x, f3y, f3z, delx1,
+                              dely1, delz1, delx2, dely2, delz2, seangle,
+                              f, NEWTON_BOND, nlocal, sv0, sv1, sv2, sv3,
+                              sv4, sv5);
+        #else
+        IP_PRE_ev_tally_angle(EFLAG, VFLAG, eatom, vflag, eangle, i1, i2,
+                              i3, f1x, f1y, f1z, f3x, f3y, f3z, delx1,
+                              dely1, delz1, delx2, dely2, delz2, oeangle,
+                              f, NEWTON_BOND, nlocal, ov0, ov1, ov2, ov3,
+                              ov4, ov5);
+        #endif
       }
     } // for n
+    #ifdef LMP_INTEL_USE_SIMDOFF
+    if (EFLAG) oeangle += seangle;
+    if (VFLAG && vflag) {
+        ov0 += sv0; ov1 += sv1; ov2 += sv2;
+        ov3 += sv3; ov4 += sv4; ov5 += sv5;
+    }
+    #endif
   } // omp parallel
 
-  if (EVFLAG) {
-    if (EFLAG)
-      energy += oeangle;
-    if (vflag) {
-      virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
-      virial[3] += ov3; virial[4] += ov4; virial[5] += ov5; 
-    }
+  if (EFLAG) energy += oeangle;
+  if (VFLAG && vflag) {
+    virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+    virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
   }
 
   fix->set_reduce_flag();
@@ -319,11 +348,11 @@
 
 template <class flt_t>
 void AngleCharmmIntel::ForceConst<flt_t>::set_ntypes(const int nangletypes,
-	                                             Memory *memory) {
+                                                     Memory *memory) {
   if (nangletypes != _nangletypes) {
     if (_nangletypes > 0)
       _memory->destroy(fc);
-    
+
     if (nangletypes > 0)
       _memory->create(fc,nangletypes,"anglecharmmintel.fc");
   }
diff -Naur lammps-19May17/src/USER-INTEL/angle_charmm_intel.h lammps-20Jun17/src/USER-INTEL/angle_charmm_intel.h
--- lammps-19May17/src/USER-INTEL/angle_charmm_intel.h	2016-01-26 08:11:58.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/angle_charmm_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -45,8 +45,8 @@
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
   template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers, 
-	    const ForceConst<flt_t> &fc);
+  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+            const ForceConst<flt_t> &fc);
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
                         IntelBuffers<flt_t, acc_t> *buffers);
diff -Naur lammps-19May17/src/USER-INTEL/angle_harmonic_intel.cpp lammps-20Jun17/src/USER-INTEL/angle_harmonic_intel.cpp
--- lammps-19May17/src/USER-INTEL/angle_harmonic_intel.cpp	2016-02-15 08:33:36.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/angle_harmonic_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -37,7 +37,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-AngleHarmonicIntel::AngleHarmonicIntel(LAMMPS *lmp) : AngleHarmonic(lmp) 
+AngleHarmonicIntel::AngleHarmonicIntel(LAMMPS *lmp) : AngleHarmonic(lmp)
 {
   suffix_flag |= Suffix::INTEL;
 }
@@ -74,23 +74,23 @@
 
 template <class flt_t, class acc_t>
 void AngleHarmonicIntel::compute(int eflag, int vflag,
-			       IntelBuffers<flt_t,acc_t> *buffers,
-			       const ForceConst<flt_t> &fc)
+                               IntelBuffers<flt_t,acc_t> *buffers,
+                               const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = 0;
 
   if (evflag) {
-    if (eflag) {
+    if (vflag && !eflag) {
       if (force->newton_bond)
-	eval<1,1,1>(vflag, buffers, fc);
+        eval<0,1,1>(vflag, buffers, fc);
       else
-	eval<1,1,0>(vflag, buffers, fc);
+        eval<0,1,0>(vflag, buffers, fc);
     } else {
       if (force->newton_bond)
-	eval<1,0,1>(vflag, buffers, fc);
+        eval<1,1,1>(vflag, buffers, fc);
       else
-	eval<1,0,0>(vflag, buffers, fc);
+        eval<1,1,0>(vflag, buffers, fc);
     }
   } else {
     if (force->newton_bond)
@@ -102,10 +102,10 @@
 
 /* ---------------------------------------------------------------------- */
 
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void AngleHarmonicIntel::eval(const int vflag, 
-			    IntelBuffers<flt_t,acc_t> *buffers,
-			    const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void AngleHarmonicIntel::eval(const int vflag,
+                            IntelBuffers<flt_t,acc_t> *buffers,
+                            const ForceConst<flt_t> &fc)
 
 {
   const int inum = neighbor->nanglelist;
@@ -126,31 +126,42 @@
   const int nthreads = tc;
 
   acc_t oeangle, ov0, ov1, ov2, ov3, ov4, ov5;
-  if (EVFLAG) {
-    if (EFLAG)
-      oeangle = (acc_t)0.0;
-    if (vflag) {
-      ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
-    }
+  if (EFLAG) oeangle = (acc_t)0.0;
+  if (VFLAG && vflag) {
+    ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
   }
 
   #if defined(_OPENMP)
   #pragma omp parallel default(none) \
-    shared(f_start,f_stride,fc)	\
+    shared(f_start,f_stride,fc) \
     reduction(+:oeangle,ov0,ov1,ov2,ov3,ov4,ov5)
   #endif
   {
-    int nfrom, nto, tid;
+    int nfrom, npl, nto, tid;
+    #ifdef LMP_INTEL_USE_SIMDOFF
     IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+    #else
+    IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+    #endif
 
     FORCE_T * _noalias const f = f_start + (tid * f_stride);
     if (fix->need_zero(tid))
       memset(f, 0, f_stride * sizeof(FORCE_T));
 
-    const int4_t * _noalias const anglelist = 
+    const int4_t * _noalias const anglelist =
       (int4_t *) neighbor->anglelist[0];
 
-    for (int n = nfrom; n < nto; n++) {
+    #ifdef LMP_INTEL_USE_SIMDOFF
+    acc_t seangle, sv0, sv1, sv2, sv3, sv4, sv5;
+    if (EFLAG) seangle = (acc_t)0.0;
+    if (VFLAG && vflag) {
+      sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
+    }
+    #pragma simd reduction(+:seangle, sv0, sv1, sv2, sv3, sv4, sv5)
+    for (int n = nfrom; n < nto; n ++) {
+    #else
+    for (int n = nfrom; n < nto; n += npl) {
+    #endif
       const int i1 = anglelist[n].a;
       const int i2 = anglelist[n].b;
       const int i3 = anglelist[n].c;
@@ -211,40 +222,58 @@
 
       // apply force to each of 3 atoms
 
-      if (NEWTON_BOND || i1 < nlocal) {
-        f[i1].x += f1x;
-	f[i1].y += f1y;
-	f[i1].z += f1z;
+      #ifdef LMP_INTEL_USE_SIMDOFF
+      #pragma simdoff
+      #endif
+      {
+        if (NEWTON_BOND || i1 < nlocal) {
+          f[i1].x += f1x;
+          f[i1].y += f1y;
+          f[i1].z += f1z;
+        }
+
+        if (NEWTON_BOND || i2 < nlocal) {
+          f[i2].x -= f1x + f3x;
+          f[i2].y -= f1y + f3y;
+          f[i2].z -= f1z + f3z;
+        }
+
+        if (NEWTON_BOND || i3 < nlocal) {
+          f[i3].x += f3x;
+          f[i3].y += f3y;
+          f[i3].z += f3z;
+        }
       }
 
-      if (NEWTON_BOND || i2 < nlocal) {
-        f[i2].x -= f1x + f3x;
-        f[i2].y -= f1y + f3y;
-        f[i2].z -= f1z + f3z;
-      }
-
-      if (NEWTON_BOND || i3 < nlocal) {
-        f[i3].x += f3x;
-        f[i3].y += f3y;
-        f[i3].z += f3z;
-      }
-
-      if (EVFLAG) {
-	IP_PRE_ev_tally_angle(EFLAG, eatom, vflag, eangle, i1, i2, i3,f1x, 
-                              f1y, f1z, f3x, f3y, f3z, delx1, dely1, delz1, 
-                              delx2, dely2, delz2, oeangle, f, NEWTON_BOND, 
-                              nlocal, ov0, ov1, ov2, ov3, ov4, ov5);
+      if (EFLAG || VFLAG) {
+        #ifdef LMP_INTEL_USE_SIMDOFF
+        IP_PRE_ev_tally_angle(EFLAG, VFLAG, eatom, vflag, eangle, i1, i2, i3,
+                              f1x, f1y, f1z, f3x, f3y, f3z, delx1, dely1,
+                              delz1, delx2, dely2, delz2, seangle, f,
+                              NEWTON_BOND, nlocal, sv0, sv1, sv2, sv3, sv4,
+                              sv5);
+        #else
+        IP_PRE_ev_tally_angle(EFLAG, VFLAG, eatom, vflag, eangle, i1, i2, i3,
+                              f1x, f1y, f1z, f3x, f3y, f3z, delx1, dely1,
+                              delz1, delx2, dely2, delz2, oeangle, f,
+                              NEWTON_BOND, nlocal, ov0, ov1, ov2, ov3, ov4,
+                              ov5);
+        #endif
       }
     } // for n
+    #ifdef LMP_INTEL_USE_SIMDOFF
+    if (EFLAG) oeangle += seangle;
+    if (VFLAG && vflag) {
+        ov0 += sv0; ov1 += sv1; ov2 += sv2;
+        ov3 += sv3; ov4 += sv4; ov5 += sv5;
+    }
+    #endif
   } // omp parallel
 
-  if (EVFLAG) {
-    if (EFLAG)
-      energy += oeangle;
-    if (vflag) {
-      virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
-      virial[3] += ov3; virial[4] += ov4; virial[5] += ov5; 
-    }
+  if (EFLAG) energy += oeangle;
+  if (VFLAG && vflag) {
+    virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+    virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
   }
 
   fix->set_reduce_flag();
@@ -299,11 +328,11 @@
 
 template <class flt_t>
 void AngleHarmonicIntel::ForceConst<flt_t>::set_ntypes(const int nangletypes,
-	                                             Memory *memory) {
+                                                     Memory *memory) {
   if (nangletypes != _nangletypes) {
     if (_nangletypes > 0)
       _memory->destroy(fc);
-    
+
     if (nangletypes > 0)
       _memory->create(fc,nangletypes,"anglecharmmintel.fc");
   }
diff -Naur lammps-19May17/src/USER-INTEL/angle_harmonic_intel.h lammps-20Jun17/src/USER-INTEL/angle_harmonic_intel.h
--- lammps-19May17/src/USER-INTEL/angle_harmonic_intel.h	2016-02-15 08:33:36.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/angle_harmonic_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -45,8 +45,8 @@
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
   template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers, 
-	    const ForceConst<flt_t> &fc);
+  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+            const ForceConst<flt_t> &fc);
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
                         IntelBuffers<flt_t, acc_t> *buffers);
diff -Naur lammps-19May17/src/USER-INTEL/bond_fene_intel.cpp lammps-20Jun17/src/USER-INTEL/bond_fene_intel.cpp
--- lammps-19May17/src/USER-INTEL/bond_fene_intel.cpp	2016-06-14 10:33:40.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/bond_fene_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -33,7 +33,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-BondFENEIntel::BondFENEIntel(LAMMPS *lmp) : BondFENE(lmp) 
+BondFENEIntel::BondFENEIntel(LAMMPS *lmp) : BondFENE(lmp)
 {
   suffix_flag |= Suffix::INTEL;
 }
@@ -70,23 +70,23 @@
 
 template <class flt_t, class acc_t>
 void BondFENEIntel::compute(int eflag, int vflag,
-				IntelBuffers<flt_t,acc_t> *buffers,
-				const ForceConst<flt_t> &fc)
+                                IntelBuffers<flt_t,acc_t> *buffers,
+                                const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = 0;
 
   if (evflag) {
-    if (eflag) {
+    if (vflag && !eflag) {
       if (force->newton_bond)
-	eval<1,1,1>(vflag, buffers, fc);
+        eval<0,1,1>(vflag, buffers, fc);
       else
-	eval<1,1,0>(vflag, buffers, fc);
+        eval<0,1,0>(vflag, buffers, fc);
     } else {
       if (force->newton_bond)
-	eval<1,0,1>(vflag, buffers, fc);
+        eval<1,1,1>(vflag, buffers, fc);
       else
-	eval<1,0,0>(vflag, buffers, fc);
+        eval<1,1,0>(vflag, buffers, fc);
     }
   } else {
     if (force->newton_bond)
@@ -96,10 +96,10 @@
   }
 }
 
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void BondFENEIntel::eval(const int vflag, 
-			     IntelBuffers<flt_t,acc_t> *buffers,
-			     const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void BondFENEIntel::eval(const int vflag,
+                         IntelBuffers<flt_t,acc_t> *buffers,
+                         const ForceConst<flt_t> &fc)
 {
   const int inum = neighbor->nbondlist;
   if (inum == 0) return;
@@ -119,32 +119,42 @@
   const int nthreads = tc;
 
   acc_t oebond, ov0, ov1, ov2, ov3, ov4, ov5;
-  if (EVFLAG) {
-    if (EFLAG)
-      oebond = (acc_t)0.0;
-    if (vflag) {
-      ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
-    }
+  if (EFLAG) oebond = (acc_t)0.0;
+  if (VFLAG && vflag) {
+    ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
   }
 
-
   #if defined(_OPENMP)
   #pragma omp parallel default(none) \
-    shared(f_start,f_stride,fc)		  \
+    shared(f_start,f_stride,fc)           \
     reduction(+:oebond,ov0,ov1,ov2,ov3,ov4,ov5)
   #endif
   {
-    int nfrom, nto, tid;
+    int nfrom, npl, nto, tid;
+    #ifdef LMP_INTEL_USE_SIMDOFF
     IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+    #else
+    IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+    #endif
 
     FORCE_T * _noalias const f = f_start + (tid * f_stride);
     if (fix->need_zero(tid))
       memset(f, 0, f_stride * sizeof(FORCE_T));
 
-    const int3_t * _noalias const bondlist = 
+    const int3_t * _noalias const bondlist =
       (int3_t *) neighbor->bondlist[0];
 
-    for (int n = nfrom; n < nto; n++) {
+    #ifdef LMP_INTEL_USE_SIMDOFF
+    acc_t sebond, sv0, sv1, sv2, sv3, sv4, sv5;
+    if (EFLAG) sebond = (acc_t)0.0;
+    if (VFLAG && vflag) {
+      sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
+    }
+    #pragma simd reduction(+:sebond, sv0, sv1, sv2, sv3, sv4, sv5)
+    for (int n = nfrom; n < nto; n ++) {
+    #else
+    for (int n = nfrom; n < nto; n += npl) {
+    #endif
       const int i1 = bondlist[n].a;
       const int i2 = bondlist[n].b;
       const int type = bondlist[n].t;
@@ -166,7 +176,7 @@
       // if r -> r0, then rlogarg < 0.0 which is an error
       // issue a warning and reset rlogarg = epsilon
       // if r > 2*r0 something serious is wrong, abort
-      
+
       if (rlogarg < (flt_t)0.1) {
         char str[128];
         sprintf(str,"FENE bond too long: " BIGINT_FORMAT " "
@@ -176,18 +186,18 @@
         if (rlogarg <= (flt_t)-3.0) error->one(FLERR,"Bad FENE bond");
         rlogarg = (flt_t)0.1;
       }
-      
+
       flt_t fbond = -k/rlogarg;
-      
+
       // force from LJ term
-      
+
       flt_t sr2,sr6;
       if (rsq < (flt_t)TWO_1_3*sigmasq) {
-	sr2 = sigmasq * irsq;
+        sr2 = sigmasq * irsq;
         sr6 = sr2 * sr2 * sr2;
         fbond += (flt_t)48.0 * epsilon * sr6 * (sr6 - (flt_t)0.5) * irsq;
       }
-      
+
       // energy
 
       flt_t ebond;
@@ -199,33 +209,48 @@
 
       // apply force to each of 2 atoms
 
-      if (NEWTON_BOND || i1 < nlocal) {
-        f[i1].x += delx*fbond;
-        f[i1].y += dely*fbond;
-        f[i1].z += delz*fbond;
-      }
-
-      if (NEWTON_BOND || i2 < nlocal) {
-        f[i2].x -= delx*fbond;
-        f[i2].y -= dely*fbond;
-        f[i2].z -= delz*fbond;
+      #ifdef LMP_INTEL_USE_SIMDOFF
+      #pragma simdoff
+      #endif
+      {
+        if (NEWTON_BOND || i1 < nlocal) {
+          f[i1].x += delx*fbond;
+          f[i1].y += dely*fbond;
+          f[i1].z += delz*fbond;
+        }
+
+        if (NEWTON_BOND || i2 < nlocal) {
+          f[i2].x -= delx*fbond;
+          f[i2].y -= dely*fbond;
+          f[i2].z -= delz*fbond;
+        }
       }
 
-      if (EVFLAG) {
-	IP_PRE_ev_tally_bond(EFLAG, eatom, vflag, ebond, i1, i2, fbond, 
-                             delx, dely, delz, oebond, f, NEWTON_BOND, 
+      if (EFLAG || VFLAG) {
+        #ifdef LMP_INTEL_USE_SIMDOFF
+        IP_PRE_ev_tally_bond(EFLAG, VFLAG, eatom, vflag, ebond, i1, i2, fbond,
+                             delx, dely, delz, sebond, f, NEWTON_BOND,
+                             nlocal, sv0, sv1, sv2, sv3, sv4, sv5);
+        #else
+        IP_PRE_ev_tally_bond(EFLAG, VFLAG, eatom, vflag, ebond, i1, i2, fbond,
+                             delx, dely, delz, oebond, f, NEWTON_BOND,
                              nlocal, ov0, ov1, ov2, ov3, ov4, ov5);
+        #endif
       }
     } // for n
+    #ifdef LMP_INTEL_USE_SIMDOFF
+    if (EFLAG) oebond += sebond;
+    if (VFLAG && vflag) {
+       ov0 += sv0; ov1 += sv1; ov2 += sv2;
+       ov3 += sv3; ov4 += sv4; ov5 += sv5;
+    }
+    #endif
   } // omp parallel
 
-  if (EVFLAG) {
-    if (EFLAG)
-      energy += oebond;
-    if (vflag) {
-      virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
-      virial[3] += ov3; virial[4] += ov4; virial[5] += ov5; 
-    }
+  if (EFLAG) energy += oebond;
+  if (VFLAG && vflag) {
+    virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+    virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
   }
 
   fix->set_reduce_flag();
@@ -282,11 +307,11 @@
 
 template <class flt_t>
 void BondFENEIntel::ForceConst<flt_t>::set_ntypes(const int nbondtypes,
-	                                              Memory *memory) {
+                                                      Memory *memory) {
   if (nbondtypes != _nbondtypes) {
     if (_nbondtypes > 0)
       _memory->destroy(fc);
-    
+
     if (nbondtypes > 0)
       _memory->create(fc,nbondtypes,"bondfeneintel.fc");
   }
diff -Naur lammps-19May17/src/USER-INTEL/bond_fene_intel.h lammps-20Jun17/src/USER-INTEL/bond_fene_intel.h
--- lammps-19May17/src/USER-INTEL/bond_fene_intel.h	2016-06-14 10:33:40.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/bond_fene_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -45,8 +45,8 @@
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
   template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers, 
-	    const ForceConst<flt_t> &fc);
+  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+            const ForceConst<flt_t> &fc);
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
                         IntelBuffers<flt_t, acc_t> *buffers);
diff -Naur lammps-19May17/src/USER-INTEL/bond_harmonic_intel.cpp lammps-20Jun17/src/USER-INTEL/bond_harmonic_intel.cpp
--- lammps-19May17/src/USER-INTEL/bond_harmonic_intel.cpp	2016-01-26 08:11:58.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/bond_harmonic_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -33,7 +33,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-BondHarmonicIntel::BondHarmonicIntel(LAMMPS *lmp) : BondHarmonic(lmp) 
+BondHarmonicIntel::BondHarmonicIntel(LAMMPS *lmp) : BondHarmonic(lmp)
 {
   suffix_flag |= Suffix::INTEL;
 }
@@ -70,23 +70,23 @@
 
 template <class flt_t, class acc_t>
 void BondHarmonicIntel::compute(int eflag, int vflag,
-				IntelBuffers<flt_t,acc_t> *buffers,
-				const ForceConst<flt_t> &fc)
+                                IntelBuffers<flt_t,acc_t> *buffers,
+                                const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = 0;
 
   if (evflag) {
-    if (eflag) {
+    if (vflag && !eflag) {
       if (force->newton_bond)
-	eval<1,1,1>(vflag, buffers, fc);
+        eval<0,1,1>(vflag, buffers, fc);
       else
-	eval<1,1,0>(vflag, buffers, fc);
+        eval<0,1,0>(vflag, buffers, fc);
     } else {
       if (force->newton_bond)
-	eval<1,0,1>(vflag, buffers, fc);
+        eval<1,1,1>(vflag, buffers, fc);
       else
-	eval<1,0,0>(vflag, buffers, fc);
+        eval<1,1,0>(vflag, buffers, fc);
     }
   } else {
     if (force->newton_bond)
@@ -96,10 +96,10 @@
   }
 }
 
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void BondHarmonicIntel::eval(const int vflag, 
-			     IntelBuffers<flt_t,acc_t> *buffers,
-			     const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void BondHarmonicIntel::eval(const int vflag,
+                             IntelBuffers<flt_t,acc_t> *buffers,
+                             const ForceConst<flt_t> &fc)
 {
   const int inum = neighbor->nbondlist;
   if (inum == 0) return;
@@ -119,31 +119,42 @@
   const int nthreads = tc;
 
   acc_t oebond, ov0, ov1, ov2, ov3, ov4, ov5;
-  if (EVFLAG) {
-    if (EFLAG)
-      oebond = (acc_t)0.0;
-    if (vflag) {
-      ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
-    }
+  if (EFLAG) oebond = (acc_t)0.0;
+  if (VFLAG && vflag) {
+    ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
   }
 
   #if defined(_OPENMP)
   #pragma omp parallel default(none) \
-    shared(f_start,f_stride,fc)		  \
+    shared(f_start,f_stride,fc)           \
     reduction(+:oebond,ov0,ov1,ov2,ov3,ov4,ov5)
   #endif
   {
-    int nfrom, nto, tid;
+    int nfrom, npl, nto, tid;
+    #ifdef LMP_INTEL_USE_SIMDOFF
     IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+    #else
+    IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+    #endif
 
     FORCE_T * _noalias const f = f_start + (tid * f_stride);
     if (fix->need_zero(tid))
       memset(f, 0, f_stride * sizeof(FORCE_T));
 
-    const int3_t * _noalias const bondlist = 
+    const int3_t * _noalias const bondlist =
       (int3_t *) neighbor->bondlist[0];
 
-    for (int n = nfrom; n < nto; n++) {
+    #ifdef LMP_INTEL_USE_SIMDOFF
+    acc_t sebond, sv0, sv1, sv2, sv3, sv4, sv5;
+    if (EFLAG) sebond = (acc_t)0.0;
+    if (VFLAG && vflag) {
+      sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
+    }
+    #pragma simd reduction(+:sebond, sv0, sv1, sv2, sv3, sv4, sv5)
+    for (int n = nfrom; n < nto; n ++) {
+    #else
+    for (int n = nfrom; n < nto; n += npl) {
+    #endif
       const int i1 = bondlist[n].a;
       const int i2 = bondlist[n].b;
       const int type = bondlist[n].t;
@@ -167,33 +178,50 @@
       if (EFLAG) ebond = rk*dr;
 
       // apply force to each of 2 atoms
-      if (NEWTON_BOND || i1 < nlocal) {
-        f[i1].x += delx*fbond;
-        f[i1].y += dely*fbond;
-        f[i1].z += delz*fbond;
-      }
-
-      if (NEWTON_BOND || i2 < nlocal) {
-        f[i2].x -= delx*fbond;
-        f[i2].y -= dely*fbond;
-        f[i2].z -= delz*fbond;
+      #ifdef LMP_INTEL_USE_SIMDOFF
+      #pragma simdoff
+      #endif
+      {
+        if (NEWTON_BOND || i1 < nlocal) {
+          f[i1].x += delx*fbond;
+          f[i1].y += dely*fbond;
+          f[i1].z += delz*fbond;
+        }
+
+        if (NEWTON_BOND || i2 < nlocal) {
+          f[i2].x -= delx*fbond;
+          f[i2].y -= dely*fbond;
+          f[i2].z -= delz*fbond;
+        }
       }
 
-      if (EVFLAG) {
-	IP_PRE_ev_tally_bond(EFLAG, eatom, vflag, ebond, i1, i2, fbond, 
-                             delx, dely, delz, oebond, f, NEWTON_BOND, 
-                             nlocal, ov0, ov1, ov2, ov3, ov4, ov5);
+      if (EFLAG || VFLAG) {
+        #ifdef LMP_INTEL_USE_SIMDOFF
+        IP_PRE_ev_tally_bond(EFLAG, VFLAG, eatom, vflag, ebond, i1, i2,
+                             fbond, delx, dely, delz, sebond, f,
+                             NEWTON_BOND, nlocal, sv0, sv1, sv2, sv3,
+                             sv4, sv5);
+        #else
+        IP_PRE_ev_tally_bond(EFLAG, VFLAG, eatom, vflag, ebond, i1, i2,
+                             fbond, delx, dely, delz, oebond, f,
+                             NEWTON_BOND, nlocal, ov0, ov1, ov2, ov3,
+                             ov4, ov5);
+        #endif
       }
     } // for n
+    #ifdef LMP_INTEL_USE_SIMDOFF
+    if (EFLAG) oebond += sebond;
+    if (VFLAG && vflag) {
+       ov0 += sv0; ov1 += sv1; ov2 += sv2;
+       ov3 += sv3; ov4 += sv4; ov5 += sv5;
+    }
+    #endif
   } // omp parallel
 
-  if (EVFLAG) {
-    if (EFLAG)
-      energy += oebond;
-    if (vflag) {
-      virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
-      virial[3] += ov3; virial[4] += ov4; virial[5] += ov5; 
-    }
+  if (EFLAG) energy += oebond;
+  if (VFLAG && vflag) {
+    virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+    virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
   }
 
   fix->set_reduce_flag();
@@ -248,11 +276,11 @@
 
 template <class flt_t>
 void BondHarmonicIntel::ForceConst<flt_t>::set_ntypes(const int nbondtypes,
-	                                              Memory *memory) {
+                                                      Memory *memory) {
   if (nbondtypes != _nbondtypes) {
     if (_nbondtypes > 0)
       _memory->destroy(fc);
-    
+
     if (nbondtypes > 0)
       _memory->create(fc,nbondtypes,"bondharmonicintel.fc");
   }
diff -Naur lammps-19May17/src/USER-INTEL/bond_harmonic_intel.h lammps-20Jun17/src/USER-INTEL/bond_harmonic_intel.h
--- lammps-19May17/src/USER-INTEL/bond_harmonic_intel.h	2016-01-26 08:11:58.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/bond_harmonic_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -45,8 +45,8 @@
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
   template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers, 
-	    const ForceConst<flt_t> &fc);
+  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+            const ForceConst<flt_t> &fc);
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
                         IntelBuffers<flt_t, acc_t> *buffers);
diff -Naur lammps-19May17/src/USER-INTEL/dihedral_charmm_intel.cpp lammps-20Jun17/src/USER-INTEL/dihedral_charmm_intel.cpp
--- lammps-19May17/src/USER-INTEL/dihedral_charmm_intel.cpp	2016-10-06 15:50:57.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/dihedral_charmm_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -80,8 +80,8 @@
 
 template <class flt_t, class acc_t>
 void DihedralCharmmIntel::compute(int eflag, int vflag,
-				  IntelBuffers<flt_t,acc_t> *buffers,
-				  const ForceConst<flt_t> &fc)
+                                  IntelBuffers<flt_t,acc_t> *buffers,
+                                  const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) {
     ev_setup(eflag,vflag);
@@ -93,16 +93,16 @@
     force->pair->vflag_either = force->pair->vflag_global = 1;
 
   if (evflag) {
-    if (eflag) {
+    if (vflag && !eflag) {
       if (force->newton_bond)
-	eval<1,1,1>(vflag, buffers, fc);
+        eval<0,1,1>(vflag, buffers, fc);
       else
-	eval<1,1,0>(vflag, buffers, fc);
+        eval<0,1,0>(vflag, buffers, fc);
     } else {
       if (force->newton_bond)
-	eval<1,0,1>(vflag, buffers, fc);
+        eval<1,1,1>(vflag, buffers, fc);
       else
-	eval<1,0,0>(vflag, buffers, fc);
+        eval<1,1,0>(vflag, buffers, fc);
     }
   } else {
     if (force->newton_bond)
@@ -114,10 +114,10 @@
 
 #ifndef LMP_USE_AVXCD_DHC
 
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void DihedralCharmmIntel::eval(const int vflag, 
-			       IntelBuffers<flt_t,acc_t> *buffers,
-			       const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void DihedralCharmmIntel::eval(const int vflag,
+                               IntelBuffers<flt_t,acc_t> *buffers,
+                               const ForceConst<flt_t> &fc)
 
 {
   const int inum = neighbor->ndihedrallist;
@@ -140,50 +140,50 @@
 
   acc_t oedihedral, ov0, ov1, ov2, ov3, ov4, ov5;
   acc_t oevdwl, oecoul, opv0, opv1, opv2, opv3, opv4, opv5;
-  if (EVFLAG) {
-    if (EFLAG)
-      oevdwl = oecoul = oedihedral = (acc_t)0.0;
-    if (vflag) {
-      ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
-      opv0 = opv1 = opv2 = opv3 = opv4 = opv5 = (acc_t)0.0;
-    }
+  if (EFLAG) oevdwl = oecoul = oedihedral = (acc_t)0.0;
+  if (VFLAG && vflag) {
+    ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
+    opv0 = opv1 = opv2 = opv3 = opv4 = opv5 = (acc_t)0.0;
   }
 
   #if defined(_OPENMP)
   #pragma omp parallel default(none) \
-    shared(f_start,f_stride,fc)		  \
+    shared(f_start,f_stride,fc)           \
     reduction(+:oevdwl,oecoul,oedihedral,ov0,ov1,ov2,ov3,ov4,ov5, \
-	      opv0,opv1,opv2,opv3,opv4,opv5)
+              opv0,opv1,opv2,opv3,opv4,opv5)
   #endif
   {
+    #if defined(LMP_SIMD_COMPILER_TEST)
     int nfrom, nto, tid;
     IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+    #else
+    int nfrom, npl, nto, tid;
+    IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+    #endif
 
     FORCE_T * _noalias const f = f_start + (tid * f_stride);
     if (fix->need_zero(tid))
       memset(f, 0, f_stride * sizeof(FORCE_T));
 
-    const int5_t * _noalias const dihedrallist = 
+    const int5_t * _noalias const dihedrallist =
       (int5_t *) neighbor->dihedrallist[0];
     const flt_t qqrd2e = force->qqrd2e;
 
     acc_t sedihedral, sv0, sv1, sv2, sv3, sv4, sv5;
     acc_t sevdwl, secoul, spv0, spv1, spv2, spv3, spv4, spv5;
-    if (EVFLAG) {
-      if (EFLAG)
-	sevdwl = secoul = sedihedral = (acc_t)0.0;
-      if (vflag) {
-	sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
-	spv0 = spv1 = spv2 = spv3 = spv4 = spv5 = (acc_t)0.0;
-      }
+    if (EFLAG) sevdwl = secoul = sedihedral = (acc_t)0.0;
+    if (VFLAG && vflag) {
+      sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
+      spv0 = spv1 = spv2 = spv3 = spv4 = spv5 = (acc_t)0.0;
     }
 
     #if defined(LMP_SIMD_COMPILER_TEST)
     #pragma vector aligned
     #pragma simd reduction(+:sedihedral, sevdwl, secoul, sv0, sv1, sv2, \
-                           sv3, sv4, sv5, spv0, spv1, spv2, spv3, spv4, spv5) 
-    #endif
+                           sv3, sv4, sv5, spv0, spv1, spv2, spv3, spv4, spv5)
     for (int n = nfrom; n < nto; n++) {
+    #endif
+    for (int n = nfrom; n < nto; n += npl) {
       const int i1 = dihedrallist[n].a;
       const int i2 = dihedrallist[n].b;
       const int i3 = dihedrallist[n].c;
@@ -204,7 +204,7 @@
       const flt_t vb2zm = x[i2].z - x[i3].z;
 
       // 3rd bond
-      
+
       const flt_t vb3x = x[i4].x - x[i3].x;
       const flt_t vb3y = x[i4].y - x[i3].y;
       const flt_t vb3z = x[i4].z - x[i3].z;
@@ -244,25 +244,25 @@
       // error check
       #ifndef LMP_SIMD_COMPILER_TEST
       if (c > PTOLERANCE || c < MTOLERANCE) {
-	int me = comm->me;
+        int me = comm->me;
 
-	if (screen) {
-	  char str[128];
-	  sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
-		  TAGINT_FORMAT " " TAGINT_FORMAT " "
-		  TAGINT_FORMAT " " TAGINT_FORMAT,
-		  me,tid,update->ntimestep,
-		  atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
-	  error->warning(FLERR,str,0);
-	  fprintf(screen,"  1st atom: %d %g %g %g\n",
-		  me,x[i1].x,x[i1].y,x[i1].z);
-	  fprintf(screen,"  2nd atom: %d %g %g %g\n",
-		  me,x[i2].x,x[i2].y,x[i2].z);
-	  fprintf(screen,"  3rd atom: %d %g %g %g\n",
-		  me,x[i3].x,x[i3].y,x[i3].z);
-	  fprintf(screen,"  4th atom: %d %g %g %g\n",
-		  me,x[i4].x,x[i4].y,x[i4].z);
-	}
+        if (screen) {
+          char str[128];
+          sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
+                  TAGINT_FORMAT " " TAGINT_FORMAT " "
+                  TAGINT_FORMAT " " TAGINT_FORMAT,
+                  me,tid,update->ntimestep,
+                  atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
+          error->warning(FLERR,str,0);
+          fprintf(screen,"  1st atom: %d %g %g %g\n",
+                  me,x[i1].x,x[i1].y,x[i1].z);
+          fprintf(screen,"  2nd atom: %d %g %g %g\n",
+                  me,x[i2].x,x[i2].y,x[i2].z);
+          fprintf(screen,"  3rd atom: %d %g %g %g\n",
+                  me,x[i3].x,x[i3].y,x[i3].z);
+          fprintf(screen,"  4th atom: %d %g %g %g\n",
+                  me,x[i4].x,x[i4].y,x[i4].z);
+        }
       }
       #endif
 
@@ -279,19 +279,19 @@
       ddf1 = df1 = (flt_t)0.0;
 
       for (int i = 0; i < m; i++) {
-	ddf1 = p*c - df1*s;
-	df1 = p*s + df1*c;
-	p = ddf1;
+        ddf1 = p*c - df1*s;
+        df1 = p*s + df1*c;
+        p = ddf1;
       }
 
       p = p*tcos_shift + df1*tsin_shift;
       df1 = df1*tcos_shift - ddf1*tsin_shift;
       df1 *= -m;
       p += (flt_t)1.0;
-      
+
       if (m == 0) {
-	p = (flt_t)1.0 + tcos_shift;
-	df1 = (flt_t)0.0;
+        p = (flt_t)1.0 + tcos_shift;
+        df1 = (flt_t)0.0;
       }
 
       const flt_t fg = vb1x*vb2xm + vb1y*vb2ym + vb1z*vb2zm;
@@ -333,14 +333,14 @@
       const flt_t f3y = -sy2 - f4y;
       const flt_t f3z = -sz2 - f4z;
 
-      if (EVFLAG) {
-	flt_t deng;
-	if (EFLAG) deng = tk * p;
-	IP_PRE_ev_tally_dihed(EFLAG, eatom, vflag, deng, i1, i2, i3, i4, f1x, 
-			      f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z, vb1x, 
-			      vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x, vb3y, 
-			      vb3z, sedihedral, f, NEWTON_BOND, nlocal,
-			      sv0, sv1, sv2, sv3, sv4, sv5);
+      if (EFLAG || VFLAG) {
+        flt_t deng;
+        if (EFLAG) deng = tk * p;
+        IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, deng, i1, i2, i3,
+                              i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y,
+                              f4z, vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm,
+                              vb3x, vb3y, vb3z, sedihedral, f, NEWTON_BOND,
+                              nlocal, sv0, sv1, sv2, sv3, sv4, sv5);
       }
 
 
@@ -349,15 +349,15 @@
       #endif
       {
         if (NEWTON_BOND || i2 < nlocal) {
-	  f[i2].x += f2x;
-	  f[i2].y += f2y;
-	  f[i2].z += f2z;
+          f[i2].x += f2x;
+          f[i2].y += f2y;
+          f[i2].z += f2z;
         }
 
         if (NEWTON_BOND || i3 < nlocal) {
-	  f[i3].x += f3x;
-	  f[i3].y += f3y;
-	  f[i3].z += f3z;
+          f[i3].x += f3x;
+          f[i3].y += f3y;
+          f[i3].z += f3z;
         }
       }
 
@@ -372,54 +372,54 @@
       flt_t forcecoul;
       if (implicit) forcecoul = qqrd2e * q[i1]*q[i4]*r2inv;
       else forcecoul = qqrd2e * q[i1]*q[i4]*sqrt(r2inv);
-      const flt_t forcelj = r6inv * (fc.ljp[itype][jtype].lj1*r6inv - 
-				     fc.ljp[itype][jtype].lj2);
+      const flt_t forcelj = r6inv * (fc.ljp[itype][jtype].lj1*r6inv -
+                                     fc.ljp[itype][jtype].lj2);
       const flt_t fpair = tweight * (forcelj+forcecoul)*r2inv;
 
       if (NEWTON_BOND || i1 < nlocal) {
-	f1x += delx*fpair;
-	f1y += dely*fpair;
-	f1z += delz*fpair;
+        f1x += delx*fpair;
+        f1y += dely*fpair;
+        f1z += delz*fpair;
       }
       if (NEWTON_BOND || i4 < nlocal) {
-	f4x -= delx*fpair;
-	f4y -= dely*fpair;
-	f4z -= delz*fpair;
-      }
-
-      if (EVFLAG) {
-	flt_t ev_pre = (flt_t)0;
-	if (NEWTON_BOND || i1 < nlocal)
-	  ev_pre += (flt_t)0.5;
-	if (NEWTON_BOND || i4 < nlocal)
-	  ev_pre += (flt_t)0.5;
-
-	if (EFLAG) {
-	  flt_t ecoul, evdwl;
-	  ecoul = tweight * forcecoul;
-	  evdwl = tweight * r6inv * (fc.ljp[itype][jtype].lj3*r6inv - 
-				     fc.ljp[itype][jtype].lj4);
-	  secoul += ev_pre * ecoul;
-	  sevdwl += ev_pre * evdwl;
-	  if (eatom) {
-	    evdwl *= (flt_t)0.5;
-	    evdwl += (flt_t)0.5 * ecoul;
-	    if (NEWTON_BOND || i1 < nlocal)
-	      f[i1].w += evdwl;
-	    if (NEWTON_BOND || i4 < nlocal)
-	      f[i4].w += evdwl;
-	  }
-	}
-	//	      IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair,
-	//				   delx, dely, delz);
-	if (vflag) {                                                    
-	  spv0 += ev_pre * delx * delx * fpair;                               
-	  spv1 += ev_pre * dely * dely * fpair;                               
-	  spv2 += ev_pre * delz * delz * fpair;                               
-	  spv3 += ev_pre * delx * dely * fpair;                               
-	  spv4 += ev_pre * delx * delz * fpair;                               
-	  spv5 += ev_pre * dely * delz * fpair;                               
-	}                                                                    
+        f4x -= delx*fpair;
+        f4y -= dely*fpair;
+        f4z -= delz*fpair;
+      }
+
+      if (EFLAG || VFLAG) {
+        flt_t ev_pre = (flt_t)0;
+        if (NEWTON_BOND || i1 < nlocal)
+          ev_pre += (flt_t)0.5;
+        if (NEWTON_BOND || i4 < nlocal)
+          ev_pre += (flt_t)0.5;
+
+        if (EFLAG) {
+          flt_t ecoul, evdwl;
+          ecoul = tweight * forcecoul;
+          evdwl = tweight * r6inv * (fc.ljp[itype][jtype].lj3*r6inv -
+                                     fc.ljp[itype][jtype].lj4);
+          secoul += ev_pre * ecoul;
+          sevdwl += ev_pre * evdwl;
+          if (eatom) {
+            evdwl *= (flt_t)0.5;
+            evdwl += (flt_t)0.5 * ecoul;
+            if (NEWTON_BOND || i1 < nlocal)
+              f[i1].w += evdwl;
+            if (NEWTON_BOND || i4 < nlocal)
+              f[i4].w += evdwl;
+          }
+        }
+        //            IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair,
+        //                                 delx, dely, delz);
+        if (VFLAG && vflag) {
+          spv0 += ev_pre * delx * delx * fpair;
+          spv1 += ev_pre * dely * dely * fpair;
+          spv2 += ev_pre * delz * delz * fpair;
+          spv3 += ev_pre * delx * dely * fpair;
+          spv4 += ev_pre * delx * delz * fpair;
+          spv5 += ev_pre * dely * delz * fpair;
+        }
       }
 
       // apply force to each of 4 atoms
@@ -428,48 +428,44 @@
       #endif
       {
         if (NEWTON_BOND || i1 < nlocal) {
-	  f[i1].x += f1x;
-	  f[i1].y += f1y;
-	  f[i1].z += f1z;
+          f[i1].x += f1x;
+          f[i1].y += f1y;
+          f[i1].z += f1z;
         }
 
         if (NEWTON_BOND || i4 < nlocal) {
-	  f[i4].x += f4x;
-	  f[i4].y += f4y;
-	  f[i4].z += f4z;
+          f[i4].x += f4x;
+          f[i4].y += f4y;
+          f[i4].z += f4z;
         }
       }
     } // for n
-    if (EVFLAG) {
-      if (EFLAG) {
-	oedihedral += sedihedral;
-	oecoul += secoul;
-	oevdwl += sevdwl;
-      }
-      if (vflag) {
-	ov0 += sv0; ov1 += sv1; ov2 += sv2; ov3 += sv3; ov4 += sv4; ov5 += sv5;
-	opv0 += spv0; opv1 += spv1; opv2 += spv2; 
-	opv3 += spv3; opv4 += spv4; opv5 += spv5;
-      }
+    if (EFLAG) {
+      oedihedral += sedihedral;
+      oecoul += secoul;
+      oevdwl += sevdwl;
+    }
+    if (VFLAG && vflag) {
+      ov0 += sv0; ov1 += sv1; ov2 += sv2; ov3 += sv3; ov4 += sv4; ov5 += sv5;
+      opv0 += spv0; opv1 += spv1; opv2 += spv2;
+      opv3 += spv3; opv4 += spv4; opv5 += spv5;
     }
   } // omp parallel
 
-  if (EVFLAG) {
-    if (EFLAG) {
-      energy += oedihedral;
-      force->pair->eng_vdwl += oevdwl;
-      force->pair->eng_coul += oecoul;
-    }
-    if (vflag) {
-      virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
-      virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
-      force->pair->virial[0] += opv0;
-      force->pair->virial[1] += opv1;
-      force->pair->virial[2] += opv2;
-      force->pair->virial[3] += opv3;
-      force->pair->virial[4] += opv4;
-      force->pair->virial[5] += opv5;
-    }
+  if (EFLAG) {
+    energy += oedihedral;
+    force->pair->eng_vdwl += oevdwl;
+    force->pair->eng_coul += oecoul;
+  }
+  if (VFLAG && vflag) {
+    virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+    virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
+    force->pair->virial[0] += opv0;
+    force->pair->virial[1] += opv1;
+    force->pair->virial[2] += opv2;
+    force->pair->virial[3] += opv3;
+    force->pair->virial[4] += opv4;
+    force->pair->virial[5] += opv5;
   }
 
   fix->set_reduce_flag();
@@ -488,10 +484,10 @@
 
 ------------------------------------------------------------------------- */
 
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void DihedralCharmmIntel::eval(const int vflag, 
-			       IntelBuffers<flt_t,acc_t> *buffers,
-			       const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void DihedralCharmmIntel::eval(const int vflag,
+                               IntelBuffers<flt_t,acc_t> *buffers,
+                               const ForceConst<flt_t> &fc)
 
 {
   typedef typename SIMD_type<flt_t>::SIMD_vec SIMD_flt_t;
@@ -518,30 +514,28 @@
 
   acc_t oedihedral, ov0, ov1, ov2, ov3, ov4, ov5;
   acc_t oevdwl, oecoul, opv0, opv1, opv2, opv3, opv4, opv5;
-  if (EVFLAG) {
-    if (EFLAG)
-      oevdwl = oecoul = oedihedral = (acc_t)0.0;
-    if (vflag) {
-      ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
-      opv0 = opv1 = opv2 = opv3 = opv4 = opv5 = (acc_t)0.0;
-    }
+  if (EFLAG) oevdwl = oecoul = oedihedral = (acc_t)0.0;
+  if (VFLAG && vflag) {
+    ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
+    opv0 = opv1 = opv2 = opv3 = opv4 = opv5 = (acc_t)0.0;
   }
 
   #if defined(_OPENMP)
   #pragma omp parallel default(none) \
-    shared(f_start,f_stride,fc)		  \
+    shared(f_start,f_stride,fc)           \
     reduction(+:oevdwl,oecoul,oedihedral,ov0,ov1,ov2,ov3,ov4,ov5, \
-	      opv0,opv1,opv2,opv3,opv4,opv5)
+              opv0,opv1,opv2,opv3,opv4,opv5)
   #endif
   {
-    int nfrom, nto, tid;
-    IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+    int nfrom, npl, nto, tid;
+    IP_PRE_omp_stride_id_vec(nfrom, npl, nto, tid, inum, nthreads,
+                             swidth);
 
     FORCE_T * _noalias const f = f_start + (tid * f_stride);
     if (fix->need_zero(tid))
       memset(f, 0, f_stride * sizeof(FORCE_T));
 
-    const int * _noalias const dihedrallist = 
+    const int * _noalias const dihedrallist =
       (int *) neighbor->dihedrallist[0];
     const flt_t * _noalias const weight = &(fc.weight[0]);
     const flt_t * _noalias const x_f = &(x[0].x);
@@ -559,36 +553,34 @@
 
     SIMD_acc_t sedihedral, sv0, sv1, sv2, sv3, sv4, sv5;
     SIMD_acc_t sevdwl, secoul, spv0, spv1, spv2, spv3, spv4, spv5;
-    if (EVFLAG) {
-      if (EFLAG) {
-	sevdwl = SIMD_set((acc_t)0.0);
-	secoul = SIMD_set((acc_t)0.0);
-	sedihedral = SIMD_set((acc_t)0.0);
-      }
-      if (vflag) {
-	sv0 = SIMD_set((acc_t)0.0);
-	sv1 = SIMD_set((acc_t)0.0);
-	sv2 = SIMD_set((acc_t)0.0);
-	sv3 = SIMD_set((acc_t)0.0);
-	sv4 = SIMD_set((acc_t)0.0);
-	sv5 = SIMD_set((acc_t)0.0);
-	spv0 = SIMD_set((acc_t)0.0);
-	spv1 = SIMD_set((acc_t)0.0);
-	spv2 = SIMD_set((acc_t)0.0);
-	spv3 = SIMD_set((acc_t)0.0);
-	spv4 = SIMD_set((acc_t)0.0);
-	spv5 = SIMD_set((acc_t)0.0);
-      }
+    if (EFLAG) {
+      sevdwl = SIMD_set((acc_t)0.0);
+      secoul = SIMD_set((acc_t)0.0);
+      sedihedral = SIMD_set((acc_t)0.0);
+    }
+    if (VFLAG && vflag) {
+      sv0 = SIMD_set((acc_t)0.0);
+      sv1 = SIMD_set((acc_t)0.0);
+      sv2 = SIMD_set((acc_t)0.0);
+      sv3 = SIMD_set((acc_t)0.0);
+      sv4 = SIMD_set((acc_t)0.0);
+      sv5 = SIMD_set((acc_t)0.0);
+      spv0 = SIMD_set((acc_t)0.0);
+      spv1 = SIMD_set((acc_t)0.0);
+      spv2 = SIMD_set((acc_t)0.0);
+      spv3 = SIMD_set((acc_t)0.0);
+      spv4 = SIMD_set((acc_t)0.0);
+      spv5 = SIMD_set((acc_t)0.0);
     }
 
     SIMD_int n_offset = SIMD_set(0, 5, 10, 15, 20, 25, 30, 35, 40, 45, 50,
-				 55, 60, 65, 70, 75) + (nfrom * 5);
+                                 55, 60, 65, 70, 75) + (nfrom * 5);
     const int nto5 = nto * 5;
     const int nlocals4 = nlocal << 4;
     const SIMD_int simd_nlocals4 = SIMD_set(nlocals4);
     const int ntypes = atom->ntypes + 1;
 
-    for (int n = nfrom; n < nto; n += swidth) {
+    for (int n = nfrom; n < nto; n += npl) {
       SIMD_mask nmask = n_offset < nto5;
       SIMD_int i1 = SIMD_gather(nmask, dihedrallist, n_offset);
       const SIMD_flt_t q1 = SIMD_gather(nmask, q, i1);
@@ -601,7 +593,7 @@
       SIMD_int type = SIMD_gather(nmask, dihedrallist+4, n_offset);
       const SIMD_flt_t tweight = SIMD_gather(nmask, weight, type);
       type = type << 2;
-      n_offset = n_offset + swidth * 5;
+      n_offset = n_offset + npl * 5;
 
       // 1st bond
 
@@ -626,7 +618,7 @@
       const SIMD_flt_t vb2zm = z2 - z3;
 
       // 3rd bond
-      
+
       SIMD_flt_t x4, y4, z4;
       SIMD_int jtype;
 
@@ -672,7 +664,7 @@
       const SIMD_flt_t ptol = SIMD_set(PTOLERANCE);
       const SIMD_flt_t ntol = SIMD_set(MTOLERANCE);
       if (c > ptol || c < ntol)
-	if (screen)
+        if (screen)
           error->warning(FLERR,"Dihedral problem.");
 
       c = SIMD_set(c, c > one, one);
@@ -686,14 +678,14 @@
       SIMD_flt_t p(one);
       SIMD_flt_t ddf1(szero);
       SIMD_flt_t df1(szero);
-      
+
       const int m_max = SIMD_max(m);
 
       for (int i = 0; i < m_max; i++) {
-	const SIMD_mask my_m = i < m;
-	ddf1 = SIMD_set(ddf1, my_m, p*c - df1*s);
-	df1 = SIMD_set(df1, my_m, p*s + df1*c);
-	p = SIMD_set(p, my_m, ddf1);
+        const SIMD_mask my_m = i < m;
+        ddf1 = SIMD_set(ddf1, my_m, p*c - df1*s);
+        df1 = SIMD_set(df1, my_m, p*s + df1*c);
+        p = SIMD_set(p, my_m, ddf1);
       }
 
       SIMD_flt_t multf;
@@ -702,7 +694,7 @@
       df1 = df1*tcos_shift - ddf1*tsin_shift;
       df1 = df1 * multf;
       p = p + one;
-      
+
       SIMD_mask mzero = (m == SIMD_set((int)0));
       p = SIMD_set(p, mzero, one + tcos_shift);
       df1 = SIMD_set(df1, mzero, szero);
@@ -747,41 +739,41 @@
       SIMD_flt_t f3z = -sz2 - f4z;
 
       SIMD_flt_t qdeng;
-      if (EVFLAG) {
-	SIMD_flt_t ev_pre;
-	if (NEWTON_BOND) ev_pre = one;
-	else {
-	  ev_pre = szero;
-	  const SIMD_flt_t quarter = SIMD_set((flt_t)0.25);
-	  ev_pre = SIMD_add(ev_pre, i1 < simd_nlocals4, ev_pre, quarter);
-	  ev_pre = SIMD_add(ev_pre, i2 < simd_nlocals4, ev_pre, quarter);
-	  ev_pre = SIMD_add(ev_pre, i3 < simd_nlocals4, ev_pre, quarter);
-	  ev_pre = SIMD_add(ev_pre, i4 < simd_nlocals4, ev_pre, quarter);
-	}
-	SIMD_zero_masked(nmask, ev_pre);
-	if (EFLAG) {
-	  const SIMD_flt_t deng = tk * p;
-	  sedihedral = SIMD_ev_add(sedihedral, ev_pre * deng);
-	  if (eatom) {
-	    qdeng = deng * SIMD_set((flt_t)0.25);
-	    SIMD_mask newton_mask;
-	    if (NEWTON_BOND) newton_mask = nmask;
-	    if (!NEWTON_BOND) newton_mask = SIMD_lt(nmask, i2, simd_nlocals4);
-	    SIMD_flt_t ieng = qdeng;
-	    SIMD_jeng_update(newton_mask, featom, i2, ieng);
-	    ieng = qdeng;
-	    if (!NEWTON_BOND) newton_mask = SIMD_lt(nmask, i3, simd_nlocals4);
-	    SIMD_jeng_update(newton_mask, featom, i3, ieng);
-	  }
-	}
-	if (vflag) {
+      if (EFLAG || VFLAG) {
+        SIMD_flt_t ev_pre;
+        if (NEWTON_BOND) ev_pre = one;
+        else {
+          ev_pre = szero;
+          const SIMD_flt_t quarter = SIMD_set((flt_t)0.25);
+          ev_pre = SIMD_add(ev_pre, i1 < simd_nlocals4, ev_pre, quarter);
+          ev_pre = SIMD_add(ev_pre, i2 < simd_nlocals4, ev_pre, quarter);
+          ev_pre = SIMD_add(ev_pre, i3 < simd_nlocals4, ev_pre, quarter);
+          ev_pre = SIMD_add(ev_pre, i4 < simd_nlocals4, ev_pre, quarter);
+        }
+        SIMD_zero_masked(nmask, ev_pre);
+        if (EFLAG) {
+          const SIMD_flt_t deng = tk * p;
+          sedihedral = SIMD_ev_add(sedihedral, ev_pre * deng);
+          if (eatom) {
+            qdeng = deng * SIMD_set((flt_t)0.25);
+            SIMD_mask newton_mask;
+            if (NEWTON_BOND) newton_mask = nmask;
+            if (!NEWTON_BOND) newton_mask = SIMD_lt(nmask, i2, simd_nlocals4);
+            SIMD_flt_t ieng = qdeng;
+            SIMD_jeng_update(newton_mask, featom, i2, ieng);
+            ieng = qdeng;
+            if (!NEWTON_BOND) newton_mask = SIMD_lt(nmask, i3, simd_nlocals4);
+            SIMD_jeng_update(newton_mask, featom, i3, ieng);
+          }
+        }
+        if (VFLAG && vflag) {
           sv0 = SIMD_ev_add(sv0, ev_pre*(vb1x*f1x-vb2xm*f3x+(vb3x-vb2xm)*f4x));
-	  sv1 = SIMD_ev_add(sv1, ev_pre*(vb1y*f1y-vb2ym*f3y+(vb3y-vb2ym)*f4y));
-	  sv2 = SIMD_ev_add(sv2, ev_pre*(vb1z*f1z-vb2zm*f3z+(vb3z-vb2zm)*f4z));
-	  sv3 = SIMD_ev_add(sv3, ev_pre*(vb1x*f1y-vb2xm*f3y+(vb3x-vb2xm)*f4y));
-	  sv4 = SIMD_ev_add(sv4, ev_pre*(vb1x*f1z-vb2xm*f3z+(vb3x-vb2xm)*f4z));
-	  sv5 = SIMD_ev_add(sv5, ev_pre*(vb1y*f1z-vb2ym*f3z+(vb3y-vb2ym)*f4z));
-	}
+          sv1 = SIMD_ev_add(sv1, ev_pre*(vb1y*f1y-vb2ym*f3y+(vb3y-vb2ym)*f4y));
+          sv2 = SIMD_ev_add(sv2, ev_pre*(vb1z*f1z-vb2zm*f3z+(vb3z-vb2zm)*f4z));
+          sv3 = SIMD_ev_add(sv3, ev_pre*(vb1x*f1y-vb2xm*f3y+(vb3x-vb2xm)*f4y));
+          sv4 = SIMD_ev_add(sv4, ev_pre*(vb1x*f1z-vb2xm*f3z+(vb3x-vb2xm)*f4z));
+          sv5 = SIMD_ev_add(sv5, ev_pre*(vb1y*f1z-vb2ym*f3z+(vb3y-vb2ym)*f4z));
+        }
       }
 
       SIMD_mask newton_mask;
@@ -816,28 +808,28 @@
       f4y = f4y - dely * fpair;
       f4z = f4z - delz * fpair;
 
-      if (EVFLAG) {
-	SIMD_flt_t ev_pre;
-	if (NEWTON_BOND) ev_pre = one;
-	else {
-	  ev_pre = szero;
+      if (EFLAG || VFLAG) {
+        SIMD_flt_t ev_pre;
+        if (NEWTON_BOND) ev_pre = one;
+        else {
+          ev_pre = szero;
           const SIMD_flt_t half = SIMD_set((flt_t)0.5);
           ev_pre = SIMD_add(ev_pre, i1 < simd_nlocals4,ev_pre,half);
           ev_pre = SIMD_add(ev_pre, i4 < simd_nlocals4,ev_pre,half);
-	}
-	SIMD_zero_masked(nmask, ev_pre);
+        }
+        SIMD_zero_masked(nmask, ev_pre);
 
-	if (EFLAG) {
-	  const SIMD_flt_t ecoul = tweight * forcecoul;
-	  const SIMD_flt_t lj3 = SIMD_gather(nmask, plj3, ijtype);
-	  const SIMD_flt_t lj4 = SIMD_gather(nmask, plj4, ijtype);
-	  SIMD_flt_t evdwl = tweight * r6inv * (lj3 * r6inv - lj4);
-	  secoul = SIMD_ev_add(secoul, ev_pre * ecoul);
-	  sevdwl = SIMD_ev_add(sevdwl, ev_pre * evdwl);
-	  if (eatom) {
- 	    const SIMD_flt_t half = SIMD_set((flt_t)0.5);
-	    evdwl = evdwl * half;
-	    evdwl = evdwl + half * ecoul + qdeng;
+        if (EFLAG) {
+          const SIMD_flt_t ecoul = tweight * forcecoul;
+          const SIMD_flt_t lj3 = SIMD_gather(nmask, plj3, ijtype);
+          const SIMD_flt_t lj4 = SIMD_gather(nmask, plj4, ijtype);
+          SIMD_flt_t evdwl = tweight * r6inv * (lj3 * r6inv - lj4);
+          secoul = SIMD_ev_add(secoul, ev_pre * ecoul);
+          sevdwl = SIMD_ev_add(sevdwl, ev_pre * evdwl);
+          if (eatom) {
+            const SIMD_flt_t half = SIMD_set((flt_t)0.5);
+            evdwl = evdwl * half;
+            evdwl = evdwl + half * ecoul + qdeng;
 
             if (NEWTON_BOND) newton_mask = nmask;
             if (!NEWTON_BOND) newton_mask = SIMD_lt(nmask, i1, simd_nlocals4);
@@ -846,16 +838,16 @@
             ieng = evdwl;
             if (!NEWTON_BOND) newton_mask = SIMD_lt(nmask, i4, simd_nlocals4);
             SIMD_jeng_update(newton_mask, featom, i4, ieng);
-	  }
-	}
-	if (vflag) {                                                    
+          }
+        }
+        if (VFLAG && vflag) {
           spv0 = SIMD_ev_add(spv0, ev_pre * delx * delx * fpair);
-	  spv1 = SIMD_ev_add(spv1, ev_pre * dely * dely * fpair);
-	  spv2 = SIMD_ev_add(spv2, ev_pre * delz * delz * fpair);
-	  spv3 = SIMD_ev_add(spv3, ev_pre * delx * dely * fpair);
-	  spv4 = SIMD_ev_add(spv4, ev_pre * delx * delz * fpair);
-	  spv5 = SIMD_ev_add(spv5, ev_pre * dely * delz * fpair);
-	}                                                                    
+          spv1 = SIMD_ev_add(spv1, ev_pre * dely * dely * fpair);
+          spv2 = SIMD_ev_add(spv2, ev_pre * delz * delz * fpair);
+          spv3 = SIMD_ev_add(spv3, ev_pre * delx * dely * fpair);
+          spv4 = SIMD_ev_add(spv4, ev_pre * delx * delz * fpair);
+          spv5 = SIMD_ev_add(spv5, ev_pre * dely * delz * fpair);
+        }
       }
 
       if (NEWTON_BOND) newton_mask = nmask;
@@ -865,45 +857,41 @@
       SIMD_safe_jforce(newton_mask, pforce, i4, f4x, f4y, f4z);
     } // for n
 
-    if (EVFLAG) {
-      if (EFLAG) {
-	oedihedral += SIMD_sum(sedihedral);
-	oecoul += SIMD_sum(secoul);
-	oevdwl += SIMD_sum(sevdwl);
-      }
-      if (vflag) {
-	ov0 += SIMD_sum(sv0); 
-	ov1 += SIMD_sum(sv1); 
-	ov2 += SIMD_sum(sv2); 
-	ov3 += SIMD_sum(sv3); 
-	ov4 += SIMD_sum(sv4); 
-	ov5 += SIMD_sum(sv5);
-	opv0 += SIMD_sum(spv0); 
-	opv1 += SIMD_sum(spv1); 
-	opv2 += SIMD_sum(spv2); 
-	opv3 += SIMD_sum(spv3); 
-	opv4 += SIMD_sum(spv4); 
-	opv5 += SIMD_sum(spv5);
-      }
+    if (EFLAG) {
+      oedihedral += SIMD_sum(sedihedral);
+      oecoul += SIMD_sum(secoul);
+      oevdwl += SIMD_sum(sevdwl);
+    }
+    if (VFLAG && vflag) {
+      ov0 += SIMD_sum(sv0);
+      ov1 += SIMD_sum(sv1);
+      ov2 += SIMD_sum(sv2);
+      ov3 += SIMD_sum(sv3);
+      ov4 += SIMD_sum(sv4);
+      ov5 += SIMD_sum(sv5);
+      opv0 += SIMD_sum(spv0);
+      opv1 += SIMD_sum(spv1);
+      opv2 += SIMD_sum(spv2);
+      opv3 += SIMD_sum(spv3);
+      opv4 += SIMD_sum(spv4);
+      opv5 += SIMD_sum(spv5);
     }
   } // omp parallel
 
-  if (EVFLAG) {
-    if (EFLAG) {
-      energy += oedihedral;
-      force->pair->eng_vdwl += oevdwl;
-      force->pair->eng_coul += oecoul;
-    }
-    if (vflag) {
-      virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
-      virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
-      force->pair->virial[0] += opv0;
-      force->pair->virial[1] += opv1;
-      force->pair->virial[2] += opv2;
-      force->pair->virial[3] += opv3;
-      force->pair->virial[4] += opv4;
-      force->pair->virial[5] += opv5;
-    }
+  if (EFLAG) {
+    energy += oedihedral;
+    force->pair->eng_vdwl += oevdwl;
+    force->pair->eng_coul += oecoul;
+  }
+  if (VFLAG && vflag) {
+    virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+    virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
+    force->pair->virial[0] += opv0;
+    force->pair->virial[1] += opv1;
+    force->pair->virial[2] += opv2;
+    force->pair->virial[3] += opv3;
+    force->pair->virial[4] += opv4;
+    force->pair->virial[5] += opv5;
   }
 
   fix->set_reduce_flag();
@@ -945,7 +933,7 @@
 
 template <class flt_t, class acc_t>
 void DihedralCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
-	                                   IntelBuffers<flt_t,acc_t> *buffers)
+                                           IntelBuffers<flt_t,acc_t> *buffers)
 {
 
   const int tp1 = atom->ntypes + 1;
@@ -953,12 +941,14 @@
   fc.set_ntypes(tp1,bp1,memory);
   buffers->set_ntypes(tp1);
 
-  for (int i = 0; i < tp1; i++) {
-    for (int j = 0; j < tp1; j++) {
-      fc.ljp[i][j].lj1 = lj14_1[i][j];
-      fc.ljp[i][j].lj2 = lj14_2[i][j];
-      fc.ljp[i][j].lj3 = lj14_3[i][j];
-      fc.ljp[i][j].lj4 = lj14_4[i][j];
+  if (weightflag) {
+    for (int i = 0; i < tp1; i++) {
+      for (int j = 0; j < tp1; j++) {
+        fc.ljp[i][j].lj1 = lj14_1[i][j];
+        fc.ljp[i][j].lj2 = lj14_2[i][j];
+        fc.ljp[i][j].lj3 = lj14_3[i][j];
+        fc.ljp[i][j].lj4 = lj14_4[i][j];
+      }
     }
   }
 
@@ -975,8 +965,8 @@
 
 template <class flt_t>
 void DihedralCharmmIntel::ForceConst<flt_t>::set_ntypes(const int npairtypes,
-            	                                        const int nbondtypes,
-	                                                Memory *memory) {
+                                                        const int nbondtypes,
+                                                        Memory *memory) {
   if (npairtypes != _npairtypes) {
     if (_npairtypes > 0)
       _memory->destroy(ljp);
@@ -989,7 +979,7 @@
       _memory->destroy(bp);
       _memory->destroy(weight);
     }
-    
+
     if (nbondtypes > 0) {
       _memory->create(bp,nbondtypes,"dihedralcharmmintel.bp");
       _memory->create(weight,nbondtypes,"dihedralcharmmintel.weight");
diff -Naur lammps-19May17/src/USER-INTEL/dihedral_charmm_intel.h lammps-20Jun17/src/USER-INTEL/dihedral_charmm_intel.h
--- lammps-19May17/src/USER-INTEL/dihedral_charmm_intel.h	2016-01-26 08:11:58.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/dihedral_charmm_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -44,8 +44,8 @@
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
   template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers, 
-	    const ForceConst<flt_t> &fc);
+  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+            const ForceConst<flt_t> &fc);
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
                         IntelBuffers<flt_t, acc_t> *buffers);
@@ -58,7 +58,7 @@
   class ForceConst {
    public:
     typedef struct { flt_t lj1, lj2, lj3, lj4; } fc_packed1;
-    typedef struct { flt_t cos_shift, sin_shift, k; 
+    typedef struct { flt_t cos_shift, sin_shift, k;
                      int multiplicity; } fc_packed3;
 
     fc_packed1 **ljp;
diff -Naur lammps-19May17/src/USER-INTEL/dihedral_harmonic_intel.cpp lammps-20Jun17/src/USER-INTEL/dihedral_harmonic_intel.cpp
--- lammps-19May17/src/USER-INTEL/dihedral_harmonic_intel.cpp	2016-10-06 15:50:57.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/dihedral_harmonic_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -69,24 +69,24 @@
 
 template <class flt_t, class acc_t>
 void DihedralHarmonicIntel::compute(int eflag, int vflag,
-				  IntelBuffers<flt_t,acc_t> *buffers,
-				  const ForceConst<flt_t> &fc)
+                                  IntelBuffers<flt_t,acc_t> *buffers,
+                                  const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) {
     ev_setup(eflag,vflag);
   } else evflag = 0;
 
   if (evflag) {
-    if (eflag) {
+    if (vflag && !eflag) {
       if (force->newton_bond)
-	eval<1,1,1>(vflag, buffers, fc);
+        eval<0,1,1>(vflag, buffers, fc);
       else
-	eval<1,1,0>(vflag, buffers, fc);
+        eval<0,1,0>(vflag, buffers, fc);
     } else {
       if (force->newton_bond)
-	eval<1,0,1>(vflag, buffers, fc);
+        eval<1,1,1>(vflag, buffers, fc);
       else
-	eval<1,0,0>(vflag, buffers, fc);
+        eval<1,1,0>(vflag, buffers, fc);
     }
   } else {
     if (force->newton_bond)
@@ -96,10 +96,10 @@
   }
 }
 
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void DihedralHarmonicIntel::eval(const int vflag, 
-			       IntelBuffers<flt_t,acc_t> *buffers,
-			       const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void DihedralHarmonicIntel::eval(const int vflag,
+                               IntelBuffers<flt_t,acc_t> *buffers,
+                               const ForceConst<flt_t> &fc)
 
 {
   const int inum = neighbor->ndihedrallist;
@@ -120,40 +120,42 @@
   const int nthreads = tc;
 
   acc_t oedihedral, ov0, ov1, ov2, ov3, ov4, ov5;
-  if (EVFLAG) {
-    if (EFLAG)
-      oedihedral = (acc_t)0.0;
-    if (vflag) {
-      ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
-    }
+  if (EFLAG) oedihedral = (acc_t)0.0;
+  if (VFLAG && vflag) {
+    ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
   }
 
   #if defined(_OPENMP)
   #pragma omp parallel default(none) \
-    shared(f_start,f_stride,fc)		  \
+    shared(f_start,f_stride,fc)           \
     reduction(+:oedihedral,ov0,ov1,ov2,ov3,ov4,ov5)
   #endif
   {
-    int nfrom, nto, tid;
+    int nfrom, npl, nto, tid;
+    #ifdef LMP_INTEL_USE_SIMDOFF
     IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+    #else
+    IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+    #endif
 
     FORCE_T * _noalias const f = f_start + (tid * f_stride);
     if (fix->need_zero(tid))
       memset(f, 0, f_stride * sizeof(FORCE_T));
 
-    const int5_t * _noalias const dihedrallist = 
+    const int5_t * _noalias const dihedrallist =
       (int5_t *) neighbor->dihedrallist[0];
 
+    #ifdef LMP_INTEL_USE_SIMDOFF
     acc_t sedihedral, sv0, sv1, sv2, sv3, sv4, sv5;
-    if (EVFLAG) {
-      if (EFLAG)
-	sedihedral = (acc_t)0.0;
-      if (vflag) {
-	sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
-      }
+    if (EFLAG) sedihedral = (acc_t)0.0;
+    if (VFLAG && vflag) {
+      sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
     }
-
-    for (int n = nfrom; n < nto; n++) {
+    #pragma simd reduction(+:sedihedral, sv0, sv1, sv2, sv3, sv4, sv5)
+    for (int n = nfrom; n < nto; n ++) {
+    #else
+    for (int n = nfrom; n < nto; n += npl) {
+    #endif
       const int i1 = dihedrallist[n].a;
       const int i2 = dihedrallist[n].b;
       const int i3 = dihedrallist[n].c;
@@ -173,7 +175,7 @@
       const flt_t vb2zm = x[i2].z - x[i3].z;
 
       // 3rd bond
-      
+
       const flt_t vb3x = x[i4].x - x[i3].x;
       const flt_t vb3y = x[i4].y - x[i3].y;
       const flt_t vb3z = x[i4].z - x[i3].z;
@@ -203,27 +205,29 @@
       const flt_t s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z);
 
       // error check
+      #ifndef LMP_INTEL_USE_SIMDOFF
       if (c > PTOLERANCE || c < MTOLERANCE) {
-	int me = comm->me;
+        int me = comm->me;
 
-	if (screen) {
-	  char str[128];
-	  sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
-		  TAGINT_FORMAT " " TAGINT_FORMAT " "
-		  TAGINT_FORMAT " " TAGINT_FORMAT,
-		  me,tid,update->ntimestep,
-		  atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
-	  error->warning(FLERR,str,0);
-	  fprintf(screen,"  1st atom: %d %g %g %g\n",
-		  me,x[i1].x,x[i1].y,x[i1].z);
-	  fprintf(screen,"  2nd atom: %d %g %g %g\n",
-		  me,x[i2].x,x[i2].y,x[i2].z);
-	  fprintf(screen,"  3rd atom: %d %g %g %g\n",
-		  me,x[i3].x,x[i3].y,x[i3].z);
-	  fprintf(screen,"  4th atom: %d %g %g %g\n",
-		  me,x[i4].x,x[i4].y,x[i4].z);
-	}
+        if (screen) {
+          char str[128];
+          sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
+                  TAGINT_FORMAT " " TAGINT_FORMAT " "
+                  TAGINT_FORMAT " " TAGINT_FORMAT,
+                  me,tid,update->ntimestep,
+                  atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
+          error->warning(FLERR,str,0);
+          fprintf(screen,"  1st atom: %d %g %g %g\n",
+                  me,x[i1].x,x[i1].y,x[i1].z);
+          fprintf(screen,"  2nd atom: %d %g %g %g\n",
+                  me,x[i2].x,x[i2].y,x[i2].z);
+          fprintf(screen,"  3rd atom: %d %g %g %g\n",
+                  me,x[i3].x,x[i3].y,x[i3].z);
+          fprintf(screen,"  4th atom: %d %g %g %g\n",
+                  me,x[i4].x,x[i4].y,x[i4].z);
+        }
       }
+      #endif
 
       if (c > (flt_t)1.0) c = (flt_t)1.0;
       if (c < (flt_t)-1.0) c = (flt_t)-1.0;
@@ -238,19 +242,19 @@
       ddf1 = df1 = (flt_t)0.0;
 
       for (int i = 0; i < m; i++) {
-	ddf1 = p*c - df1*s;
-	df1 = p*s + df1*c;
-	p = ddf1;
+        ddf1 = p*c - df1*s;
+        df1 = p*s + df1*c;
+        p = ddf1;
       }
 
       p = p*tcos_shift + df1*tsin_shift;
       df1 = df1*tcos_shift - ddf1*tsin_shift;
       df1 *= -m;
       p += (flt_t)1.0;
-      
+
       if (m == 0) {
-	p = (flt_t)1.0 + tcos_shift;
-	df1 = (flt_t)0.0;
+        p = (flt_t)1.0 + tcos_shift;
+        df1 = (flt_t)0.0;
       }
 
       const flt_t fg = vb1x*vb2xm + vb1y*vb2ym + vb1z*vb2zm;
@@ -292,56 +296,66 @@
       const flt_t f3y = -sy2 - f4y;
       const flt_t f3z = -sz2 - f4z;
 
-      if (EVFLAG) {
-	flt_t deng;
-	if (EFLAG) deng = tk * p;
-	IP_PRE_ev_tally_dihed(EFLAG, eatom, vflag, deng, i1, i2, i3, i4, f1x, 
-			      f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z, vb1x, 
-			      vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x, vb3y, 
-			      vb3z, sedihedral, f, NEWTON_BOND, nlocal,
-			      sv0, sv1, sv2, sv3, sv4, sv5);
+      if (EFLAG || VFLAG) {
+        flt_t deng;
+        if (EFLAG) deng = tk * p;
+        #ifdef LMP_INTEL_USE_SIMDOFF
+        IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, deng, i1, i2, i3, i4,
+                              f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z,
+                              vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x,
+                              vb3y, vb3z, sedihedral, f, NEWTON_BOND, nlocal,
+                              sv0, sv1, sv2, sv3, sv4, sv5);
+        #else
+        IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, deng, i1, i2, i3, i4,
+                              f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z,
+                              vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x,
+                              vb3y, vb3z, oedihedral, f, NEWTON_BOND, nlocal,
+                              ov0, ov1, ov2, ov3, ov4, ov5);
+        #endif
       }
 
+      #ifdef LMP_INTEL_USE_SIMDOFF
+      #pragma simdoff
+      #endif
       {
         if (NEWTON_BOND || i1 < nlocal) {
-	  f[i1].x += f1x;
-	  f[i1].y += f1y;
-	  f[i1].z += f1z;
+          f[i1].x += f1x;
+          f[i1].y += f1y;
+          f[i1].z += f1z;
         }
 
         if (NEWTON_BOND || i2 < nlocal) {
-	  f[i2].x += f2x;
-	  f[i2].y += f2y;
-	  f[i2].z += f2z;
+          f[i2].x += f2x;
+          f[i2].y += f2y;
+          f[i2].z += f2z;
         }
 
         if (NEWTON_BOND || i3 < nlocal) {
-	  f[i3].x += f3x;
-	  f[i3].y += f3y;
-	  f[i3].z += f3z;
+          f[i3].x += f3x;
+          f[i3].y += f3y;
+          f[i3].z += f3z;
         }
 
         if (NEWTON_BOND || i4 < nlocal) {
-	  f[i4].x += f4x;
-	  f[i4].y += f4y;
-	  f[i4].z += f4z;
+          f[i4].x += f4x;
+          f[i4].y += f4y;
+          f[i4].z += f4z;
         }
       }
     } // for n
-    if (EVFLAG) {
-      if (EFLAG) oedihedral += sedihedral;
-      if (vflag) {
-	ov0 += sv0; ov1 += sv1; ov2 += sv2; ov3 += sv3; ov4 += sv4; ov5 += sv5;
-      }
+    #ifdef LMP_INTEL_USE_SIMDOFF
+    if (EFLAG) oedihedral += sedihedral;
+    if (VFLAG && vflag) {
+        ov0 += sv0; ov1 += sv1; ov2 += sv2;
+        ov3 += sv3; ov4 += sv4; ov5 += sv5;
     }
+    #endif
   } // omp parallel
 
-  if (EVFLAG) {
-    if (EFLAG) energy += oedihedral;
-    if (vflag) {
-      virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
-      virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
-    }
+  if (EFLAG) energy += oedihedral;
+  if (VFLAG && vflag) {
+    virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+    virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
   }
 
   fix->set_reduce_flag();
@@ -381,7 +395,7 @@
 
 template <class flt_t, class acc_t>
 void DihedralHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
-	                                     IntelBuffers<flt_t,acc_t> *buffers)
+                                             IntelBuffers<flt_t,acc_t> *buffers)
 {
   const int bp1 = atom->ndihedraltypes + 1;
   fc.set_ntypes(bp1,memory);
@@ -398,11 +412,11 @@
 
 template <class flt_t>
 void DihedralHarmonicIntel::ForceConst<flt_t>::set_ntypes(const int nbondtypes,
-	                                                  Memory *memory) {
+                                                          Memory *memory) {
   if (nbondtypes != _nbondtypes) {
     if (_nbondtypes > 0)
       _memory->destroy(bp);
-    
+
     if (nbondtypes > 0)
       _memory->create(bp,nbondtypes,"dihedralcharmmintel.bp");
   }
diff -Naur lammps-19May17/src/USER-INTEL/dihedral_harmonic_intel.h lammps-20Jun17/src/USER-INTEL/dihedral_harmonic_intel.h
--- lammps-19May17/src/USER-INTEL/dihedral_harmonic_intel.h	2016-02-15 08:33:36.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/dihedral_harmonic_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -44,8 +44,8 @@
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
   template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers, 
-	    const ForceConst<flt_t> &fc);
+  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+            const ForceConst<flt_t> &fc);
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
                         IntelBuffers<flt_t, acc_t> *buffers);
@@ -57,7 +57,7 @@
   template <class flt_t>
   class ForceConst {
    public:
-    typedef struct { flt_t cos_shift, sin_shift, k; 
+    typedef struct { flt_t cos_shift, sin_shift, k;
                      int multiplicity; } fc_packed1;
 
     fc_packed1 *bp;
diff -Naur lammps-19May17/src/USER-INTEL/dihedral_opls_intel.cpp lammps-20Jun17/src/USER-INTEL/dihedral_opls_intel.cpp
--- lammps-19May17/src/USER-INTEL/dihedral_opls_intel.cpp	2016-10-06 15:50:57.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/dihedral_opls_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -73,24 +73,24 @@
 
 template <class flt_t, class acc_t>
 void DihedralOPLSIntel::compute(int eflag, int vflag,
-				  IntelBuffers<flt_t,acc_t> *buffers,
-				  const ForceConst<flt_t> &fc)
+                                  IntelBuffers<flt_t,acc_t> *buffers,
+                                  const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) {
     ev_setup(eflag,vflag);
   } else evflag = 0;
 
   if (evflag) {
-    if (eflag) {
+    if (vflag && !eflag) {
       if (force->newton_bond)
-	eval<1,1,1>(vflag, buffers, fc);
+        eval<0,1,1>(vflag, buffers, fc);
       else
-	eval<1,1,0>(vflag, buffers, fc);
+        eval<0,1,0>(vflag, buffers, fc);
     } else {
       if (force->newton_bond)
-	eval<1,0,1>(vflag, buffers, fc);
+        eval<1,1,1>(vflag, buffers, fc);
       else
-	eval<1,0,0>(vflag, buffers, fc);
+        eval<1,1,0>(vflag, buffers, fc);
     }
   } else {
     if (force->newton_bond)
@@ -100,10 +100,10 @@
   }
 }
 
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void DihedralOPLSIntel::eval(const int vflag, 
-			       IntelBuffers<flt_t,acc_t> *buffers,
-			       const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void DihedralOPLSIntel::eval(const int vflag,
+                               IntelBuffers<flt_t,acc_t> *buffers,
+                               const ForceConst<flt_t> &fc)
 
 {
   const int inum = neighbor->ndihedrallist;
@@ -124,40 +124,42 @@
   const int nthreads = tc;
 
   acc_t oedihedral, ov0, ov1, ov2, ov3, ov4, ov5;
-  if (EVFLAG) {
-    if (EFLAG)
-      oedihedral = (acc_t)0.0;
-    if (vflag) {
-      ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
-    }
+  if (EFLAG) oedihedral = (acc_t)0.0;
+  if (VFLAG && vflag) {
+    ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
   }
 
   #if defined(_OPENMP)
   #pragma omp parallel default(none) \
-    shared(f_start,f_stride,fc)		  \
+    shared(f_start,f_stride,fc)           \
     reduction(+:oedihedral,ov0,ov1,ov2,ov3,ov4,ov5)
   #endif
   {
-    int nfrom, nto, tid;
+    int nfrom, npl, nto, tid;
+    #ifdef LMP_INTEL_USE_SIMDOFF
     IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+    #else
+    IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+    #endif
 
     FORCE_T * _noalias const f = f_start + (tid * f_stride);
     if (fix->need_zero(tid))
       memset(f, 0, f_stride * sizeof(FORCE_T));
 
-    const int5_t * _noalias const dihedrallist = 
+    const int5_t * _noalias const dihedrallist =
       (int5_t *) neighbor->dihedrallist[0];
 
+    #ifdef LMP_INTEL_USE_SIMDOFF
     acc_t sedihedral, sv0, sv1, sv2, sv3, sv4, sv5;
-    if (EVFLAG) {
-      if (EFLAG)
-	sedihedral = (acc_t)0.0;
-      if (vflag) {
-	sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
-      }
+    if (EFLAG) sedihedral = (acc_t)0.0;
+    if (VFLAG && vflag) {
+      sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
     }
-
-    for (int n = nfrom; n < nto; n++) {
+    #pragma simd reduction(+:sedihedral, sv0, sv1, sv2, sv3, sv4, sv5)
+    for (int n = nfrom; n < nto; n ++) {
+    #else
+    for (int n = nfrom; n < nto; n += npl) {
+    #endif
       const int i1 = dihedrallist[n].a;
       const int i2 = dihedrallist[n].b;
       const int i3 = dihedrallist[n].c;
@@ -177,7 +179,7 @@
       const flt_t vb2zm = x[i2].z - x[i3].z;
 
       // 3rd bond
-      
+
       const flt_t vb3x = x[i4].x - x[i3].x;
       const flt_t vb3y = x[i4].y - x[i3].y;
       const flt_t vb3z = x[i4].z - x[i3].z;
@@ -207,7 +209,7 @@
       const flt_t c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3;
 
       flt_t ctmp = -vb1x*vb2xm - vb1y*vb2ym - vb1z*vb2zm;
-      const flt_t r12c1 =  rb1 * rb2; 
+      const flt_t r12c1 =  rb1 * rb2;
       const flt_t c1mag = ctmp * r12c1;
 
       ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z;
@@ -236,27 +238,29 @@
       const flt_t dx = (cx*vb3x + cy*vb3y + cz*vb3z)*cmag*rb3;
 
       // error check
+      #ifndef LMP_INTEL_USE_SIMDOFF
       if (c > PTOLERANCE || c < MTOLERANCE) {
-	int me = comm->me;
+        int me = comm->me;
 
-	if (screen) {
-	  char str[128];
-	  sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
-		  TAGINT_FORMAT " " TAGINT_FORMAT " "
-		  TAGINT_FORMAT " " TAGINT_FORMAT,
-		  me,tid,update->ntimestep,
-		  atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
-	  error->warning(FLERR,str,0);
-	  fprintf(screen,"  1st atom: %d %g %g %g\n",
-		  me,x[i1].x,x[i1].y,x[i1].z);
-	  fprintf(screen,"  2nd atom: %d %g %g %g\n",
-		  me,x[i2].x,x[i2].y,x[i2].z);
-	  fprintf(screen,"  3rd atom: %d %g %g %g\n",
-		  me,x[i3].x,x[i3].y,x[i3].z);
-	  fprintf(screen,"  4th atom: %d %g %g %g\n",
-		  me,x[i4].x,x[i4].y,x[i4].z);
-	}
+        if (screen) {
+          char str[128];
+          sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
+                  TAGINT_FORMAT " " TAGINT_FORMAT " "
+                  TAGINT_FORMAT " " TAGINT_FORMAT,
+                  me,tid,update->ntimestep,
+                  atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
+          error->warning(FLERR,str,0);
+          fprintf(screen,"  1st atom: %d %g %g %g\n",
+                  me,x[i1].x,x[i1].y,x[i1].z);
+          fprintf(screen,"  2nd atom: %d %g %g %g\n",
+                  me,x[i2].x,x[i2].y,x[i2].z);
+          fprintf(screen,"  3rd atom: %d %g %g %g\n",
+                  me,x[i3].x,x[i3].y,x[i3].z);
+          fprintf(screen,"  4th atom: %d %g %g %g\n",
+                  me,x[i4].x,x[i4].y,x[i4].z);
+        }
       }
+      #endif
 
       if (c > (flt_t)1.0) c = (flt_t)1.0;
       if (c < (flt_t)-1.0) c = (flt_t)-1.0;
@@ -279,14 +283,14 @@
       const flt_t sin_4phim = (flt_t)2.0 * cos_2phi * sin_2phim;
 
       flt_t p, pd;
-      p = fc.bp[type].k1*((flt_t)1.0 + c) + 
-	  fc.bp[type].k2*((flt_t)1.0 - cos_2phi) + 
-	  fc.bp[type].k3*((flt_t)1.0 + cos_3phi) +
-	  fc.bp[type].k4*((flt_t)1.0 - cos_4phi) ;
-      pd = fc.bp[type].k1 - 
-	   (flt_t)2.0 * fc.bp[type].k2 * sin_2phim +
-	   (flt_t)3.0 * fc.bp[type].k3 * sin_3phim - 
-	   (flt_t)4.0 * fc.bp[type].k4 * sin_4phim;
+      p = fc.bp[type].k1*((flt_t)1.0 + c) +
+          fc.bp[type].k2*((flt_t)1.0 - cos_2phi) +
+          fc.bp[type].k3*((flt_t)1.0 + cos_3phi) +
+          fc.bp[type].k4*((flt_t)1.0 - cos_4phi) ;
+      pd = fc.bp[type].k1 -
+           (flt_t)2.0 * fc.bp[type].k2 * sin_2phim +
+           (flt_t)3.0 * fc.bp[type].k3 * sin_3phim -
+           (flt_t)4.0 * fc.bp[type].k4 * sin_4phim;
 
       flt_t edihed;
       if (EFLAG) edihed = p;
@@ -321,54 +325,64 @@
       const flt_t f3y = sy2 - f4y;
       const flt_t f3z = sz2 - f4z;
 
-      if (EVFLAG) {
-	IP_PRE_ev_tally_dihed(EFLAG, eatom, vflag, edihed, i1, i2, i3, i4, f1x, 
-			      f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z, vb1x, 
-			      vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x, vb3y, 
-			      vb3z, sedihedral, f, NEWTON_BOND, nlocal,
-			      sv0, sv1, sv2, sv3, sv4, sv5);
+      if (EFLAG || VFLAG) {
+        #ifdef LMP_INTEL_USE_SIMDOFF
+        IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, edihed, i1, i2, i3,
+                              i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z,
+                              vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x,
+                              vb3y, vb3z, sedihedral, f, NEWTON_BOND, nlocal,
+                              sv0, sv1, sv2, sv3, sv4, sv5);
+        #else
+        IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, edihed, i1, i2, i3,
+                              i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z,
+                              vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x,
+                              vb3y, vb3z, oedihedral, f, NEWTON_BOND, nlocal,
+                              ov0, ov1, ov2, ov3, ov4, ov5);
+        #endif
       }
 
+      #ifdef LMP_INTEL_USE_SIMDOFF
+      #pragma simdoff
+      #endif
       {
         if (NEWTON_BOND || i1 < nlocal) {
-	  f[i1].x += f1x;
-	  f[i1].y += f1y;
-	  f[i1].z += f1z;
+          f[i1].x += f1x;
+          f[i1].y += f1y;
+          f[i1].z += f1z;
         }
 
         if (NEWTON_BOND || i2 < nlocal) {
-	  f[i2].x += f2x;
-	  f[i2].y += f2y;
-	  f[i2].z += f2z;
+          f[i2].x += f2x;
+          f[i2].y += f2y;
+          f[i2].z += f2z;
         }
 
         if (NEWTON_BOND || i3 < nlocal) {
-	  f[i3].x += f3x;
-	  f[i3].y += f3y;
-	  f[i3].z += f3z;
+          f[i3].x += f3x;
+          f[i3].y += f3y;
+          f[i3].z += f3z;
         }
 
         if (NEWTON_BOND || i4 < nlocal) {
-	  f[i4].x += f4x;
-	  f[i4].y += f4y;
-	  f[i4].z += f4z;
+          f[i4].x += f4x;
+          f[i4].y += f4y;
+          f[i4].z += f4z;
         }
       }
     } // for n
-    if (EVFLAG) {
-      if (EFLAG) oedihedral += sedihedral;
-      if (vflag) {
-	ov0 += sv0; ov1 += sv1; ov2 += sv2; ov3 += sv3; ov4 += sv4; ov5 += sv5;
-      }
+    #ifdef LMP_INTEL_USE_SIMDOFF
+    if (EFLAG) oedihedral += sedihedral;
+    if (VFLAG && vflag) {
+        ov0 += sv0; ov1 += sv1; ov2 += sv2;
+        ov3 += sv3; ov4 += sv4; ov5 += sv5;
     }
+    #endif
   } // omp parallel
 
-  if (EVFLAG) {
-    if (EFLAG) energy += oedihedral;
-    if (vflag) {
-      virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
-      virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
-    }
+  if (EFLAG) energy += oedihedral;
+  if (VFLAG && vflag) {
+    virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+    virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
   }
 
   fix->set_reduce_flag();
@@ -408,7 +422,7 @@
 
 template <class flt_t, class acc_t>
 void DihedralOPLSIntel::pack_force_const(ForceConst<flt_t> &fc,
-	                                     IntelBuffers<flt_t,acc_t> *buffers)
+                                             IntelBuffers<flt_t,acc_t> *buffers)
 {
   const int bp1 = atom->ndihedraltypes + 1;
   fc.set_ntypes(bp1,memory);
@@ -425,11 +439,11 @@
 
 template <class flt_t>
 void DihedralOPLSIntel::ForceConst<flt_t>::set_ntypes(const int nbondtypes,
-	                                                  Memory *memory) {
+                                                          Memory *memory) {
   if (nbondtypes != _nbondtypes) {
     if (_nbondtypes > 0)
       _memory->destroy(bp);
-    
+
     if (nbondtypes > 0)
       _memory->create(bp,nbondtypes,"dihedralcharmmintel.bp");
   }
diff -Naur lammps-19May17/src/USER-INTEL/dihedral_opls_intel.h lammps-20Jun17/src/USER-INTEL/dihedral_opls_intel.h
--- lammps-19May17/src/USER-INTEL/dihedral_opls_intel.h	2016-02-15 08:33:36.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/dihedral_opls_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -44,8 +44,8 @@
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
   template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers, 
-	    const ForceConst<flt_t> &fc);
+  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+            const ForceConst<flt_t> &fc);
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
                         IntelBuffers<flt_t, acc_t> *buffers);
diff -Naur lammps-19May17/src/USER-INTEL/fix_intel.cpp lammps-20Jun17/src/USER-INTEL/fix_intel.cpp
--- lammps-19May17/src/USER-INTEL/fix_intel.cpp	2017-01-05 13:07:11.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/fix_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -61,6 +61,7 @@
   int ncops = force->inumeric(FLERR,arg[3]);
 
   _nbor_pack_width = 1;
+  _three_body_neighbor = 0;
 
   _precision_mode = PREC_MODE_MIXED;
   _offload_balance = -1.0;
@@ -178,7 +179,7 @@
     _real_space_comm = MPI_COMM_WORLD;
     if (no_affinity == 0)
       if (set_host_affinity(nomp) != 0)
-	error->all(FLERR,"Could not set host affinity for offload tasks");
+        error->all(FLERR,"Could not set host affinity for offload tasks");
   }
 
   int max_offload_threads = 0, offload_cores = 0;
@@ -263,7 +264,7 @@
     double *time2 = off_watch_neighbor();
     int *overflow = get_off_overflow_flag();
     if (_offload_balance != 0.0 && time1 != NULL && time2 != NULL &&
-	overflow != NULL) {
+        overflow != NULL) {
       #pragma offload_transfer target(mic:_cop) \
         nocopy(time1,time2,overflow:alloc_if(0) free_if(1))
     }
@@ -319,19 +320,25 @@
       if (strstr(hybrid->keywords[i], "/intel") != NULL)
         nstyles++;
       else
-	force->pair->no_virial_fdotr_compute = 1;
+        force->pair->no_virial_fdotr_compute = 1;
   }
   if (nstyles > 1)
     error->all(FLERR,
-	       "Currently, cannot use more than one intel style with hybrid.");
+               "Currently, cannot use more than one intel style with hybrid.");
 
   check_neighbor_intel();
-  if (_precision_mode == PREC_MODE_SINGLE)
+  int off_mode = 0;
+  if (_offload_balance != 0.0) off_mode = 1;
+  if (_precision_mode == PREC_MODE_SINGLE) {
     _single_buffers->zero_ev();
-  else if (_precision_mode == PREC_MODE_MIXED)
+    _single_buffers->grow_ncache(off_mode,_nthreads);
+  } else if (_precision_mode == PREC_MODE_MIXED) {
     _mixed_buffers->zero_ev();
-  else
+    _mixed_buffers->grow_ncache(off_mode,_nthreads);
+  } else {
     _double_buffers->zero_ev();
+    _double_buffers->grow_ncache(off_mode,_nthreads);
+  }
 
   _need_reduce = 0;
 }
@@ -342,13 +349,13 @@
 {
   if (neighbor->style != BIN)
     error->all(FLERR,
-	    "Currently, neighbor style BIN must be used with Intel package.");
+            "Currently, neighbor style BIN must be used with Intel package.");
   if (neighbor->exclude_setting() != 0)
     error->all(FLERR,
-	    "Currently, cannot use neigh_modify exclude with Intel package.");
+            "Currently, cannot use neigh_modify exclude with Intel package.");
   if (vflag_atom)
    error->all(FLERR,
-	       "Cannot currently get per-atom virials with Intel package.");
+               "Cannot currently get per-atom virials with Intel package.");
   #ifdef _LMP_INTEL_OFFLOAD
   post_force(vflag);
   #endif
@@ -367,8 +374,6 @@
 {
   #ifdef INTEL_VMASK
   atom->sortfreq = 1;
-  if (neighbor->binsizeflag && atom->userbinsize <= 0.0)
-    atom->userbinsize = neighbor->binsize_user;
   #endif
 
   _nbor_pack_width = 1;
@@ -376,9 +381,8 @@
   #ifdef _LMP_INTEL_OFFLOAD
   if (_offload_balance != 0.0) atom->sortfreq = 1;
 
-  if (force->newton_pair == 0)
-    _offload_noghost = 0;
-  else if (_offload_ghost == 0)
+  _offload_noghost = 0;
+  if (force->newton_pair && _offload_ghost == 0)
     _offload_noghost = 1;
 
   set_offload_affinity();
@@ -388,7 +392,7 @@
     double *time2 = off_watch_neighbor();
     int *overflow = get_off_overflow_flag();
     if (_offload_balance !=0.0 && time1 != NULL && time2 != NULL &&
-	overflow != NULL) {
+        overflow != NULL) {
       #pragma offload_transfer target(mic:_cop)  \
         nocopy(time1,time2:length(1) alloc_if(1) free_if(0)) \
         in(overflow:length(5) alloc_if(1) free_if(0))
@@ -403,7 +407,7 @@
     error->warning(FLERR, "Unknown Intel Compiler Version\n");
     #else
     if (__INTEL_COMPILER_BUILD_DATE != 20131008 &&
-	__INTEL_COMPILER_BUILD_DATE < 20141023)
+        __INTEL_COMPILER_BUILD_DATE < 20141023)
       error->warning(FLERR, "Unsupported Intel Compiler.");
     #endif
     #if !defined(__INTEL_COMPILER)
@@ -434,24 +438,24 @@
   if (comm->me == 0) {
     if (screen) {
       fprintf(screen,
-	      "----------------------------------------------------------\n");
+              "----------------------------------------------------------\n");
       if (_offload_balance != 0.0) {
         fprintf(screen,"Using Intel Coprocessor with %d threads per core, ",
-		_offload_tpc);
+                _offload_tpc);
         fprintf(screen,"%d threads per task\n",_offload_threads);
       } else {
-	fprintf(screen,"Using Intel Package without Coprocessor.\n");
+        fprintf(screen,"Using Intel Package without Coprocessor.\n");
       }
       fprintf(screen,"Precision: %s\n",kmode);
       if (cdmessage) {
-	#ifdef LMP_USE_AVXCD
-	fprintf(screen,"AVX512 CD Optimizations: Enabled\n");
-	#else
-	fprintf(screen,"AVX512 CD Optimizations: Disabled\n");
-	#endif
+        #ifdef LMP_USE_AVXCD
+        fprintf(screen,"AVX512 CD Optimizations: Enabled\n");
+        #else
+        fprintf(screen,"AVX512 CD Optimizations: Disabled\n");
+        #endif
       }
       fprintf(screen,
-	      "----------------------------------------------------------\n");
+              "----------------------------------------------------------\n");
     }
   }
 }
@@ -460,7 +464,7 @@
 
 void FixIntel::bond_init_check()
 {
-  if (_offload_balance != 0.0 && atom->molecular && 
+  if (_offload_balance != 0.0 && atom->molecular &&
       force->newton_pair != force->newton_bond)
     error->all(FLERR,
       "USER-INTEL package requires same setting for newton bond and non-bond.");
@@ -535,24 +539,24 @@
 {
   if (_force_array_m != 0) {
     if (_need_reduce) {
-      reduce_results(_force_array_m);
+      reduce_results(&_force_array_m[0].x);
       _need_reduce = 0;
     }
-    add_results(_force_array_m, _ev_array_d, _results_eatom, _results_vatom, 0);
+    add_results(_force_array_m, _ev_array_d, _results_eatom, _results_vatom,0);
     _force_array_m = 0;
   } else if (_force_array_d != 0) {
     if (_need_reduce) {
-      reduce_results(_force_array_d);
+      reduce_results(&_force_array_d[0].x);
       _need_reduce = 0;
     }
-    add_results(_force_array_d, _ev_array_d, _results_eatom, _results_vatom, 0);
+    add_results(_force_array_d, _ev_array_d, _results_eatom, _results_vatom,0);
     _force_array_d = 0;
   } else if (_force_array_s != 0) {
     if (_need_reduce) {
-      reduce_results(_force_array_s);
+      reduce_results(&_force_array_s[0].x);
       _need_reduce = 0;
     }
-    add_results(_force_array_s, _ev_array_s, _results_eatom, _results_vatom, 0);
+    add_results(_force_array_s, _ev_array_s, _results_eatom, _results_vatom,0);
     _force_array_s = 0;
   }
 
@@ -563,47 +567,56 @@
 
 /* ---------------------------------------------------------------------- */
 
-template <class ft>
-void FixIntel::reduce_results(ft * _noalias const f_start)
+template <class acc_t>
+void FixIntel::reduce_results(acc_t * _noalias const f_scalar)
 {
   int o_range, f_stride;
   if (force->newton_pair)
     o_range = atom->nlocal + atom->nghost;
-  else		
+  else
     o_range = atom->nlocal;
-  IP_PRE_get_stride(f_stride, o_range, sizeof(ft), lmp->atom->torque);
+  IP_PRE_get_stride(f_stride, o_range, (sizeof(acc_t)*4), lmp->atom->torque);
 
-  #if defined(_OPENMP)
-  #pragma omp parallel default(none) shared(o_range, f_stride)
-  #endif
-  {
-    int iifrom, iito, tid;
-    IP_PRE_omp_range_id_align(iifrom, iito, tid, o_range, _nthreads,
-  			      sizeof(ft));
+  o_range *= 4;
+  const int f_stride4 = f_stride * 4;
 
-    int t_off = f_stride;
-    if (_results_eatom) {
-      for (int t = 1; t < _nthreads; t++) {
-        _use_simd_pragma("vector nontemporal")
-        _use_simd_pragma("novector")
-        for (int n = iifrom; n < iito; n++) {
-	  f_start[n].x += f_start[n + t_off].x;
-	  f_start[n].y += f_start[n + t_off].y;
-	  f_start[n].z += f_start[n + t_off].z;
-	  f_start[n].w += f_start[n + t_off].w;
-	}
-	t_off += f_stride;
-      }
+  if (_nthreads <= INTEL_HTHREADS) {
+    acc_t *f_scalar2 = f_scalar + f_stride4;
+    if (_nthreads == 4) {
+      acc_t *f_scalar3 = f_scalar2 + f_stride4;
+      acc_t *f_scalar4 = f_scalar3 + f_stride4;
+      _use_simd_pragma("vector aligned")
+      _use_simd_pragma("simd")
+      for (int n = 0; n < o_range; n++)
+        f_scalar[n] += f_scalar2[n] + f_scalar3[n] + f_scalar4[n];
+    } else if (_nthreads == 2) {
+      _use_simd_pragma("vector aligned")
+      _use_simd_pragma("simd")
+      for (int n = 0; n < o_range; n++)
+        f_scalar[n] += f_scalar2[n];
     } else {
+      acc_t *f_scalar3 = f_scalar2 + f_stride4;
+      _use_simd_pragma("vector aligned")
+      _use_simd_pragma("simd")
+      for (int n = 0; n < o_range; n++)
+        f_scalar[n] += f_scalar2[n] + f_scalar3[n];
+    }
+  } else {
+    #if defined(_OPENMP)
+    #pragma omp parallel
+    #endif
+    {
+      int iifrom, iito, tid;
+      IP_PRE_omp_range_id_align(iifrom, iito, tid, o_range, _nthreads,
+                                sizeof(acc_t));
+
+      acc_t *f_scalar2 = f_scalar + f_stride4;
       for (int t = 1; t < _nthreads; t++) {
-	_use_simd_pragma("vector nontemporal")
-	_use_simd_pragma("novector")
-	for (int n = iifrom; n < iito; n++) {
-	  f_start[n].x += f_start[n + t_off].x;
-	  f_start[n].y += f_start[n + t_off].y;
-	  f_start[n].z += f_start[n + t_off].z;
-	}
-	t_off += f_stride;
+        _use_simd_pragma("vector aligned")
+        _use_simd_pragma("simd")
+        for (int n = iifrom; n < iito; n++)
+          f_scalar[n] += f_scalar2[n];
+        f_scalar2 += f_stride4;
       }
     }
   }
@@ -635,46 +648,65 @@
 void FixIntel::add_results(const ft * _noalias const f_in,
                            const acc_t * _noalias const ev_global,
                            const int eatom, const int vatom,
-			   const int offload) {
+                           const int offload) {
   start_watch(TIME_PACK);
   int f_length;
   #ifdef _LMP_INTEL_OFFLOAD
   if (_separate_buffers) {
     if (offload) {
-      add_oresults(f_in, ev_global, eatom, vatom, 0, _offload_nlocal);
       if (force->newton_pair) {
-	const acc_t * _noalias const enull = 0;
-	int offset = _offload_nlocal;
-	if (atom->torque) offset *= 2;
-	add_oresults(f_in + offset, enull, eatom, vatom,
-		     _offload_min_ghost, _offload_nghost);
-      }
+        add_oresults(f_in, ev_global, eatom, vatom, 0, _offload_nlocal);
+        const acc_t * _noalias const enull = 0;
+        int offset = _offload_nlocal;
+        if (atom->torque) offset *= 2;
+        add_oresults(f_in + offset, enull, eatom, vatom,
+                     _offload_min_ghost, _offload_nghost);
+      } else
+        add_oresults(f_in, ev_global, eatom, vatom, 0, offload_end_pair());
     } else {
-      add_oresults(f_in, ev_global, eatom, vatom,
-		   _host_min_local, _host_used_local);
       if (force->newton_pair) {
-	const acc_t * _noalias const enull = 0;
-	int offset = _host_used_local;
-	if (atom->torque) offset *= 2;
-	add_oresults(f_in + offset, enull, eatom,
-		     vatom, _host_min_ghost, _host_used_ghost);
+        add_oresults(f_in, ev_global, eatom, vatom,
+                     _host_min_local, _host_used_local);
+        const acc_t * _noalias const enull = 0;
+        int offset = _host_used_local;
+        if (atom->torque) offset *= 2;
+        add_oresults(f_in + offset, enull, eatom,
+                     vatom, _host_min_ghost, _host_used_ghost);
+      } else {
+        int start = host_start_pair();
+        add_oresults(f_in, ev_global, eatom, vatom, start, atom->nlocal-start);
       }
     }
     stop_watch(TIME_PACK);
     return;
   }
-  if (force->newton_pair && (_offload_noghost == 0 || offload == 0))
-    f_length = atom->nlocal + atom->nghost;
-  else
-    f_length = atom->nlocal;
+  int start;
+  if (offload) {
+    start = 0;
+    if (force->newton_pair) {
+      if (_offload_noghost == 0)
+        f_length = atom->nlocal + atom->nghost;
+      else
+        f_length = atom->nlocal;
+    } else
+      f_length = offload_end_pair();
+  } else {
+    if (force->newton_pair) {
+      start = 0;
+      f_length = atom->nlocal + atom->nghost;
+    } else {
+      start = host_start_pair();
+      f_length = atom->nlocal - start;
+    }
+  }
+  add_oresults(f_in, ev_global, eatom, vatom, start, f_length);
   #else
   if (force->newton_pair)
     f_length = atom->nlocal + atom->nghost;
   else
     f_length = atom->nlocal;
-  #endif
-
   add_oresults(f_in, ev_global, eatom, vatom, 0, f_length);
+  #endif
   stop_watch(TIME_PACK);
 }
 
@@ -682,9 +714,9 @@
 
 template <class ft, class acc_t>
 void FixIntel::add_oresults(const ft * _noalias const f_in,
-			    const acc_t * _noalias const ev_global,
-			    const int eatom, const int vatom,
-			    const int out_offset, const int nall) {
+                            const acc_t * _noalias const ev_global,
+                            const int eatom, const int vatom,
+                            const int out_offset, const int nall) {
   lmp_ft * _noalias const f = (lmp_ft *) lmp->atom->f[0] + out_offset;
   if (atom->torque) {
     if (f_in[1].w)
@@ -695,8 +727,11 @@
                    "Sphere particles not yet supported for gayberne/intel");
   }
 
+  int packthreads;
+  if (_nthreads > INTEL_HTHREADS) packthreads = _nthreads;
+  else packthreads = 1;
   #if defined(_OPENMP)
-  #pragma omp parallel default(none)
+  #pragma omp parallel if(packthreads > 1)
   #endif
   {
     #if defined(_OPENMP)
@@ -705,16 +740,16 @@
     const int tid = 0;
     #endif
     int ifrom, ito;
-    IP_PRE_omp_range_align(ifrom, ito, tid, nall, _nthreads, sizeof(acc_t));
+    IP_PRE_omp_range_align(ifrom, ito, tid, nall, packthreads, sizeof(acc_t));
     if (atom->torque) {
       int ii = ifrom * 2;
       lmp_ft * _noalias const tor = (lmp_ft *) lmp->atom->torque[0] +
-	out_offset;
+        out_offset;
       if (eatom) {
-	double * _noalias const lmp_eatom = force->pair->eatom + out_offset;
+        double * _noalias const lmp_eatom = force->pair->eatom + out_offset;
         #if defined(LMP_SIMD_COMPILER)
-	#pragma novector
-	#endif
+        #pragma novector
+        #endif
         for (int i = ifrom; i < ito; i++) {
           f[i].x += f_in[ii].x;
           f[i].y += f_in[ii].y;
@@ -727,8 +762,8 @@
         }
       } else {
         #if defined(LMP_SIMD_COMPILER)
-	#pragma novector
-	#endif
+        #pragma novector
+        #endif
         for (int i = ifrom; i < ito; i++) {
           f[i].x += f_in[ii].x;
           f[i].y += f_in[ii].y;
@@ -741,10 +776,10 @@
       }
     } else {
       if (eatom) {
-	double * _noalias const lmp_eatom = force->pair->eatom + out_offset;
+        double * _noalias const lmp_eatom = force->pair->eatom + out_offset;
         #if defined(LMP_SIMD_COMPILER)
-	#pragma novector
-	#endif
+        #pragma novector
+        #endif
         for (int i = ifrom; i < ito; i++) {
           f[i].x += f_in[i].x;
           f[i].y += f_in[i].y;
@@ -753,8 +788,8 @@
         }
       } else {
         #if defined(LMP_SIMD_COMPILER)
-	#pragma novector
-	#endif
+        #pragma novector
+        #endif
         for (int i = ifrom; i < ito; i++) {
           f[i].x += f_in[i].x;
           f[i].y += f_in[i].y;
@@ -833,6 +868,11 @@
       _offload_nlocal;
   }
 
+  if (atom->torque)
+    if (f_in[1].w < 0.0)
+      error->all(FLERR, "Bad matrix inversion in mldivide3");
+  add_results(f_in, ev_global, _off_results_eatom, _off_results_vatom, 1);
+
   // Load balance?
   if (_offload_balance < 0.0) {
     if (neighbor->ago == 0)
@@ -860,10 +900,6 @@
   stop_watch(TIME_IMBALANCE);
   #endif
   acc_timers();
-  if (atom->torque)
-    if (f_in[1].w < 0.0)
-      error->all(FLERR, "Bad matrix inversion in mldivide3");
-  add_results(f_in, ev_global, _off_results_eatom, _off_results_vatom, 1);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -895,7 +931,7 @@
     balance_out[0] = _balance_pair;
     balance_out[1] = _balance_neighbor;
     MPI_Reduce(balance_out, balance_in, 2, MPI_DOUBLE, MPI_SUM,
-	       0, _real_space_comm);
+               0, _real_space_comm);
     balance_in[0] /= size;
     balance_in[1] /= size;
 
@@ -922,25 +958,25 @@
                 balance_in[1]);
         fprintf(_tscreen, "  Offload Pair Balance      %f\n",
                 balance_in[0]);
-	fprintf(_tscreen, "  Offload Ghost Atoms       ");
-	if (_offload_noghost) fprintf(_tscreen,"No\n");
-	else fprintf(_tscreen,"Yes\n");
+        fprintf(_tscreen, "  Offload Ghost Atoms       ");
+        if (_offload_noghost) fprintf(_tscreen,"No\n");
+        else fprintf(_tscreen,"Yes\n");
         #ifdef TIME_BALANCE
         fprintf(_tscreen, "  Offload Imbalance Seconds %f\n",
                 timers[TIME_IMBALANCE]);
-	fprintf(_tscreen, "  Offload Min/Max Seconds   ");
-	for (int i = 0; i < NUM_ITIMERS; i++)
-	  fprintf(_tscreen, "[%f, %f] ",timers_min[i],timers_max[i]);
-	fprintf(_tscreen, "\n");
+        fprintf(_tscreen, "  Offload Min/Max Seconds   ");
+        for (int i = 0; i < NUM_ITIMERS; i++)
+          fprintf(_tscreen, "[%f, %f] ",timers_min[i],timers_max[i]);
+        fprintf(_tscreen, "\n");
         #endif
-	double ht = timers[TIME_HOST_NEIGHBOR] + timers[TIME_HOST_PAIR] +
-	  timers[TIME_OFFLOAD_WAIT];
-	double ct = timers[TIME_OFFLOAD_NEIGHBOR] +
-	  timers[TIME_OFFLOAD_PAIR];
-	double tt = MAX(ht,ct);
-	if (timers[TIME_OFFLOAD_LATENCY] / tt > 0.07 && _separate_coi == 0)
-	  error->warning(FLERR,
-		 "Leaving a core free can improve performance for offload");
+        double ht = timers[TIME_HOST_NEIGHBOR] + timers[TIME_HOST_PAIR] +
+          timers[TIME_OFFLOAD_WAIT];
+        double ct = timers[TIME_OFFLOAD_NEIGHBOR] +
+          timers[TIME_OFFLOAD_PAIR];
+        double tt = MAX(ht,ct);
+        if (timers[TIME_OFFLOAD_LATENCY] / tt > 0.07 && _separate_coi == 0)
+          error->warning(FLERR,
+                 "Leaving a core free can improve performance for offload");
       }
       fprintf(_tscreen, "------------------------------------------------\n");
     }
@@ -963,14 +999,14 @@
   node_name[name_length] = '\0';
   char *node_names = new char[MPI_MAX_PROCESSOR_NAME*nprocs];
   MPI_Allgather(node_name, MPI_MAX_PROCESSOR_NAME, MPI_CHAR, node_names,
-		MPI_MAX_PROCESSOR_NAME, MPI_CHAR, _real_space_comm);
+                MPI_MAX_PROCESSOR_NAME, MPI_CHAR, _real_space_comm);
   int ppn = 0;
   node_rank = 0;
   for (int i = 0; i < nprocs; i++) {
     if (strcmp(node_name, node_names + i * MPI_MAX_PROCESSOR_NAME) == 0) {
       ppn++;
       if (i < rank)
-	node_rank++;
+        node_rank++;
     }
   }
 
@@ -1032,19 +1068,19 @@
       kmp_create_affinity_mask(&mask);
       int proc = offload_threads * node_rank + tnum;
       #ifdef __AVX512F__
-      proc = (proc / offload_tpc) + (proc % offload_tpc) * 
-	     ((offload_cores) / 4);
+      proc = (proc / offload_tpc) + (proc % offload_tpc) *
+             ((offload_cores) / 4);
       proc += 68;
       #else
       if (offload_affinity_balanced)
-	proc = proc * 4 - (proc / 60) * 240 + proc / 60 + 1;
+        proc = proc * 4 - (proc / 60) * 240 + proc / 60 + 1;
       else
-	proc += (proc / 4) * (4 - offload_tpc) + 1;
+        proc += (proc / 4) * (4 - offload_tpc) + 1;
       #endif
       kmp_set_affinity_mask_proc(proc, &mask);
       if (kmp_set_affinity(&mask) != 0)
-	printf("Could not set affinity on rank %d thread %d to %d\n",
-	       node_rank, tnum, proc);
+        printf("Could not set affinity on rank %d thread %d to %d\n",
+               node_rank, tnum, proc);
     }
   }
 
@@ -1074,7 +1110,7 @@
   char cmd[512];
   char readbuf[INTEL_MAX_HOST_CORE_COUNT*5];
   sprintf(cmd, "lscpu -p | grep -v '#' |"
-	  "sort -t, -k 3,3n -k 2,2n | awk -F, '{print $1}'");
+          "sort -t, -k 3,3n -k 2,2n | awk -F, '{print $1}'");
   p = popen(cmd, "r");
   if (p == NULL) return -1;
   ncores = 0;
@@ -1111,7 +1147,7 @@
   if (subscription > ncores) {
     if (rank == 0)
       error->warning(FLERR,
-		     "More MPI tasks/OpenMP threads than available cores");
+                     "More MPI tasks/OpenMP threads than available cores");
     return 0;
   }
   if (subscription == ncores)
@@ -1137,10 +1173,10 @@
       int first = coi_cores + node_rank * mpi_cores;
       CPU_ZERO(&cpuset);
       for (int i = first; i < first + mpi_cores; i++)
-	CPU_SET(proc_list[i], &cpuset);
+        CPU_SET(proc_list[i], &cpuset);
       if (sched_setaffinity(lwp, sizeof(cpu_set_t), &cpuset)) {
-	fail = 1;
-	break;
+        fail = 1;
+        break;
       }
       plwp++;
     }
@@ -1153,13 +1189,13 @@
     buf1 = (float*) malloc(sizeof(float)*pragma_size);
 
     #pragma offload target (mic:0) mandatory \
-      in(buf1:length(pragma_size) alloc_if(1) free_if(0))	\
+      in(buf1:length(pragma_size) alloc_if(1) free_if(0))       \
       signal(&sig1)
     { buf1[0] = 0.0; }
     #pragma offload_wait target(mic:0) wait(&sig1)
 
     #pragma offload target (mic:0) mandatory \
-      out(buf1:length(pragma_size) alloc_if(0) free_if(1))	\
+      out(buf1:length(pragma_size) alloc_if(0) free_if(1))      \
       signal(&sig2)
     { buf1[0] = 1.0; }
     #pragma offload_wait target(mic:0) wait(&sig2)
@@ -1175,11 +1211,11 @@
 
       CPU_ZERO(&cpuset);
       for(int i=0; i<coi_cores; i++)
-	CPU_SET(proc_list[i], &cpuset);
+        CPU_SET(proc_list[i], &cpuset);
 
       if (sched_setaffinity(lwp, sizeof(cpu_set_t), &cpuset)) {
-	fail = 1;
-	break;
+        fail = 1;
+        break;
       }
     }
     pclose(p);
@@ -1192,7 +1228,7 @@
   if (screen && rank == 0) {
     if (coi_cores)
       fprintf(screen,"Intel Package: Affinitizing %d Offload Threads to %d Cores\n",
-	      mlwp, coi_cores);
+              mlwp, coi_cores);
     fprintf(screen,"Intel Package: Affinitizing MPI Tasks to %d Cores Each\n",mpi_cores);
   }
   if (fail) return -1;
diff -Naur lammps-19May17/src/USER-INTEL/fix_intel.h lammps-20Jun17/src/USER-INTEL/fix_intel.h
--- lammps-19May17/src/USER-INTEL/fix_intel.h	2017-01-05 13:07:11.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/fix_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -70,23 +70,32 @@
 
   inline int nbor_pack_width() const { return _nbor_pack_width; }
   inline void nbor_pack_width(const int w) { _nbor_pack_width = w; }
+  inline int three_body_neighbor() { return _three_body_neighbor; }
+  inline void three_body_neighbor(const int i) { _three_body_neighbor = 1; }
 
   inline int need_zero(const int tid) {
     if (_need_reduce == 0 && tid > 0) return 1;
     return 0;
   }
-  inline void set_reduce_flag() { _need_reduce = 1; }
+  inline void set_reduce_flag() { if (_nthreads > 1) _need_reduce = 1; }
   inline int lrt() {
     if (force->kspace_match("pppm/intel", 0)) return _lrt;
     else return 0;
   }
+  inline int pppm_table() {
+    if (force->kspace_match("pppm/intel", 0) ||
+        force->kspace_match("pppm/disp/intel",0))
+      return INTEL_P3M_TABLE;
+    else return 0;
+  }
+
 
  protected:
   IntelBuffers<float,float> *_single_buffers;
   IntelBuffers<float,double> *_mixed_buffers;
   IntelBuffers<double,double> *_double_buffers;
 
-  int _precision_mode, _nthreads, _nbor_pack_width;
+  int _precision_mode, _nthreads, _nbor_pack_width, _three_body_neighbor;
 
  public:
   inline int* get_overflow_flag() { return _overflow_flag; }
@@ -94,17 +103,17 @@
   inline void add_result_array(IntelBuffers<double,double>::vec3_acc_t *f_in,
                                double *ev_in, const int offload,
                                const int eatom = 0, const int vatom = 0,
-			       const int rflag = 0);
+                               const int rflag = 0);
   inline void add_result_array(IntelBuffers<float,double>::vec3_acc_t *f_in,
                                double *ev_in, const int offload,
                                const int eatom = 0, const int vatom = 0,
-			       const int rflag = 0);
+                               const int rflag = 0);
   inline void add_result_array(IntelBuffers<float,float>::vec3_acc_t *f_in,
                                float *ev_in, const int offload,
                                const int eatom = 0, const int vatom = 0,
-			       const int rflag = 0);
+                               const int rflag = 0);
   inline void get_buffern(const int offload, int &nlocal, int &nall,
-			  int &minlocal);
+                          int &minlocal);
 
   #ifdef _LMP_INTEL_OFFLOAD
   void post_force(int vflag);
@@ -204,13 +213,13 @@
   inline void add_results(const ft * _noalias const f_in,
                           const acc_t * _noalias const ev_global,
                           const int eatom, const int vatom,
-			  const int offload);
+                          const int offload);
 
   template <class ft, class acc_t>
   inline void add_oresults(const ft * _noalias const f_in,
-			   const acc_t * _noalias const ev_global,
-			   const int eatom, const int vatom,
-			   const int out_offset, const int nall);
+                           const acc_t * _noalias const ev_global,
+                           const int eatom, const int vatom,
+                           const int out_offset, const int nall);
 
   int _offload_affinity_balanced, _offload_threads, _offload_tpc;
   #ifdef _LMP_INTEL_OFFLOAD
@@ -226,22 +235,25 @@
 /* ---------------------------------------------------------------------- */
 
 void FixIntel::get_buffern(const int offload, int &nlocal, int &nall,
-			   int &minlocal) {
+                           int &minlocal) {
   #ifdef _LMP_INTEL_OFFLOAD
   if (_separate_buffers) {
     if (offload) {
       if (neighbor->ago != 0) {
-	nlocal = _offload_nlocal;
-	nall = _offload_nall;
+        nlocal = _offload_nlocal;
+        nall = _offload_nall;
       } else {
-	nlocal = atom->nlocal;
-	nall = nlocal + atom->nghost;
+        nlocal = atom->nlocal;
+        nall = nlocal + atom->nghost;
       }
       minlocal = 0;
     } else {
       nlocal = atom->nlocal;
       nall = _host_nall;
-      minlocal = _host_min_local;
+      if (force->newton)
+        minlocal = _host_min_local;
+      else
+        minlocal = host_start_pair();
     }
     return;
   }
@@ -259,7 +271,7 @@
 void FixIntel::add_result_array(IntelBuffers<double,double>::vec3_acc_t *f_in,
                                 double *ev_in, const int offload,
                                 const int eatom, const int vatom,
-				const int rflag) {
+                                const int rflag) {
   #ifdef _LMP_INTEL_OFFLOAD
   if (offload) {
     _off_results_eatom = eatom;
@@ -275,7 +287,7 @@
   _results_eatom = eatom;
   _results_vatom = vatom;
   #ifndef _LMP_INTEL_OFFLOAD
-  if (rflag != 2 && _nthreads > 1) _need_reduce = 1;
+  if (rflag != 2 && _nthreads > 1 && force->newton) _need_reduce = 1;
   #endif
 
   if (_overflow_flag[LMP_OVERFLOW])
@@ -287,7 +299,7 @@
 void FixIntel::add_result_array(IntelBuffers<float,double>::vec3_acc_t *f_in,
                                 double *ev_in, const int offload,
                                 const int eatom, const int vatom,
-				const int rflag) {
+                                const int rflag) {
   #ifdef _LMP_INTEL_OFFLOAD
   if (offload) {
     _off_results_eatom = eatom;
@@ -303,7 +315,7 @@
   _results_eatom = eatom;
   _results_vatom = vatom;
   #ifndef _LMP_INTEL_OFFLOAD
-  if (rflag != 2 && _nthreads > 1) _need_reduce = 1;
+  if (rflag != 2 && _nthreads > 1 && force->newton) _need_reduce = 1;
   #endif
 
   if (_overflow_flag[LMP_OVERFLOW])
@@ -331,7 +343,7 @@
   _results_eatom = eatom;
   _results_vatom = vatom;
   #ifndef _LMP_INTEL_OFFLOAD
-  if (rflag != 2 && _nthreads > 1) _need_reduce = 1;
+  if (rflag != 2 && _nthreads > 1 && force->newton) _need_reduce = 1;
   #endif
 
   if (_overflow_flag[LMP_OVERFLOW])
@@ -349,12 +361,12 @@
     if (atom->nlocal < 2)
       error->one(FLERR,"Too few atoms for load balancing offload");
     double granularity = 1.0 / atom->nlocal;
-    if (_balance_neighbor < granularity) 
+    if (_balance_neighbor < granularity)
       _balance_neighbor = granularity + 1e-10;
-    else if (_balance_neighbor > 1.0 - granularity) 
+    else if (_balance_neighbor > 1.0 - granularity)
       _balance_neighbor = 1.0 - granularity + 1e-10;
   }
-  return _balance_neighbor * atom->nlocal; 
+  return _balance_neighbor * atom->nlocal;
 }
 
 int FixIntel::offload_end_pair() {
@@ -505,7 +517,7 @@
 
 E: Intel styles for bond/angle/dihedral/improper require intel pair style."
 
-You cannot use the USER-INTEL package for bond calculations without a 
+You cannot use the USER-INTEL package for bond calculations without a
 USER-INTEL supported pair style.
 
 E: Intel styles for kspace require intel pair style.
diff -Naur lammps-19May17/src/USER-INTEL/fix_nh_intel.cpp lammps-20Jun17/src/USER-INTEL/fix_nh_intel.cpp
--- lammps-19May17/src/USER-INTEL/fix_nh_intel.cpp	2016-03-21 18:15:54.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/fix_nh_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -45,7 +45,7 @@
    NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion
  ---------------------------------------------------------------------- */
 
-FixNHIntel::FixNHIntel(LAMMPS *lmp, int narg, char **arg) : 
+FixNHIntel::FixNHIntel(LAMMPS *lmp, int narg, char **arg) :
   FixNH(lmp, narg, arg)
 {
   _dtfm = 0;
@@ -118,12 +118,12 @@
     #endif
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & dilate_group_bit) {
-	const double d0 = x[i].x - b0;
-	const double d1 = x[i].y - b1;
-	const double d2 = x[i].z - b2;
-	x[i].x = hi0*d0 + hi5*d1 + hi4*d2;
-	x[i].y = hi1*d1 + hi3*d2;
-	x[i].z = hi2*d2;
+        const double d0 = x[i].x - b0;
+        const double d1 = x[i].y - b1;
+        const double d2 = x[i].z - b2;
+        x[i].x = hi0*d0 + hi5*d1 + hi4*d2;
+        x[i].y = hi1*d1 + hi3*d2;
+        x[i].z = hi2*d2;
       }
     }
   }
@@ -294,9 +294,9 @@
     #endif
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & dilate_group_bit) {
-	x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0;
-	x[i].y = h1*x[i].y + h3*x[i].z + nb1;
-	x[i].z = h2*x[i].z + nb2;
+        x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0;
+        x[i].y = h1*x[i].y + h3*x[i].z + nb1;
+        x[i].z = h2*x[i].z + nb2;
       }
     }
   }
@@ -318,7 +318,7 @@
   dto = dthalf;
 
   // If using respa, then remap is performed in innermost level
-  
+
   if (strstr(update->integrate_style,"respa"))
     dto = 0.5*step_respa[0];
 
@@ -329,7 +329,7 @@
     tdrag_factor = 1.0 - (update->dt * t_freq * drag / nc_tchain);
 
   const int * const mask = atom->mask;
-  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : 
+  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
     atom->nlocal;
 
   if (nlocal > _nlocal_max) {
@@ -345,9 +345,9 @@
       const double * const rmass = atom->rmass;
       int n = 0;
       for (int i = 0; i < nlocal; i++) {
-	_dtfm[n++] = dtf / rmass[i];
-	_dtfm[n++] = dtf / rmass[i];
-	_dtfm[n++] = dtf / rmass[i];
+        _dtfm[n++] = dtf / rmass[i];
+        _dtfm[n++] = dtf / rmass[i];
+        _dtfm[n++] = dtf / rmass[i];
       }
     } else {
       const double * const mass = atom->mass;
@@ -364,29 +364,29 @@
       const double * const rmass = atom->rmass;
       int n = 0;
       for (int i = 0; i < nlocal; i++)
-	if (mask[i] & groupbit) {
-	  _dtfm[n++] = dtf / rmass[i];
-	  _dtfm[n++] = dtf / rmass[i];
-	  _dtfm[n++] = dtf / rmass[i];
+        if (mask[i] & groupbit) {
+          _dtfm[n++] = dtf / rmass[i];
+          _dtfm[n++] = dtf / rmass[i];
+          _dtfm[n++] = dtf / rmass[i];
         } else {
-	  _dtfm[n++] = 0.0;
-	  _dtfm[n++] = 0.0;
-	  _dtfm[n++] = 0.0;
-	}
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+        }
     } else {
       const double * const mass = atom->mass;
       const int * const type = atom->type;
       int n = 0;
       for (int i = 0; i < nlocal; i++)
-	if (mask[i] & groupbit) {
-	  _dtfm[n++] = dtf / mass[type[i]];
-	  _dtfm[n++] = dtf / mass[type[i]];
-	  _dtfm[n++] = dtf / mass[type[i]];
+        if (mask[i] & groupbit) {
+          _dtfm[n++] = dtf / mass[type[i]];
+          _dtfm[n++] = dtf / mass[type[i]];
+          _dtfm[n++] = dtf / mass[type[i]];
         } else {
-	  _dtfm[n++] = 0.0;
-	  _dtfm[n++] = 0.0;
-	  _dtfm[n++] = 0.0;
-	}
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+        }
     }
   }
 }
@@ -431,9 +431,9 @@
     #endif
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
-	v[i].x *= f0;
-	v[i].y *= f1;
-	v[i].z *= f2;
+        v[i].x *= f0;
+        v[i].y *= f1;
+        v[i].z *= f2;
       }
     }
   }
@@ -506,7 +506,7 @@
     #pragma simd
     #endif
     for (int i = 0; i < _nlocal3; i++)
-	v[i] *= factor_eta;
+        v[i] *= factor_eta;
   } else {
     #if defined(LMP_SIMD_COMPILER)
     #pragma vector aligned
@@ -514,12 +514,12 @@
     #endif
     for (int i = 0; i < _nlocal3; i++) {
       if (_dtfm[i] != 0.0)
-	v[i] *= factor_eta;
+        v[i] *= factor_eta;
     }
   }
 }
 
-double FixNHIntel::memory_usage() 
+double FixNHIntel::memory_usage()
 {
   return FixNH::memory_usage() + _nlocal_max * 3 * sizeof(double);
 }
diff -Naur lammps-19May17/src/USER-INTEL/fix_nh_intel.h lammps-20Jun17/src/USER-INTEL/fix_nh_intel.h
--- lammps-19May17/src/USER-INTEL/fix_nh_intel.h	2016-03-21 18:15:54.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/fix_nh_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -35,7 +35,7 @@
   int _nlocal3, _nlocal_max;
 
   virtual void remap();
-  virtual void nve_x();      
+  virtual void nve_x();
   virtual void nve_v();
   virtual void nh_v_press();
   virtual void nh_v_temp();
diff -Naur lammps-19May17/src/USER-INTEL/fix_nve_asphere_intel.cpp lammps-20Jun17/src/USER-INTEL/fix_nve_asphere_intel.cpp
--- lammps-19May17/src/USER-INTEL/fix_nve_asphere_intel.cpp	2016-10-06 15:50:57.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/fix_nve_asphere_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -36,7 +36,7 @@
 /* ---------------------------------------------------------------------- */
 
 FixNVEAsphereIntel::FixNVEAsphereIntel(LAMMPS *lmp, int narg, char **arg) :
-  FixNVE(lmp, narg, arg) 
+  FixNVE(lmp, narg, arg)
 {
   _dtfm = 0;
   _nlocal3 = 0;
@@ -129,9 +129,9 @@
     #endif
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
-	double *quat = bonus[ellipsoid[i]].quat;
-	ME_omega_richardson(dtf, dtq, angmom[i], quat, torque[i], _inertia0[i],
-			    _inertia1[i], _inertia2[i]);
+        double *quat = bonus[ellipsoid[i]].quat;
+        ME_omega_richardson(dtf, dtq, angmom[i], quat, torque[i], _inertia0[i],
+                            _inertia1[i], _inertia2[i]);
       }
     }
   }
@@ -168,7 +168,7 @@
   dtf = 0.5 * update->dt * force->ftm2v;
 
   const int * const mask = atom->mask;
-  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : 
+  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
     atom->nlocal;
 
   if (nlocal > _nlocal_max) {
@@ -211,27 +211,27 @@
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
         _dtfm[n++] = dtf / rmass[i];
-	_dtfm[n++] = dtf / rmass[i];
-	_dtfm[n++] = dtf / rmass[i];
-	double *shape = bonus[ellipsoid[i]].shape;
-	double idot = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]);
-	if (idot != 0.0) idot = 1.0 / idot;
-	_inertia0[i] = idot;
-	idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]);
-	if (idot != 0.0) idot = 1.0 / idot;
-	_inertia1[i] = idot;
-	idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]);
-	if (idot != 0.0) idot = 1.0 / idot;
-	_inertia2[i] = idot;
+        _dtfm[n++] = dtf / rmass[i];
+        _dtfm[n++] = dtf / rmass[i];
+        double *shape = bonus[ellipsoid[i]].shape;
+        double idot = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]);
+        if (idot != 0.0) idot = 1.0 / idot;
+        _inertia0[i] = idot;
+        idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]);
+        if (idot != 0.0) idot = 1.0 / idot;
+        _inertia1[i] = idot;
+        idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]);
+        if (idot != 0.0) idot = 1.0 / idot;
+        _inertia2[i] = idot;
       } else {
         _dtfm[n++] = 0.0;
-	_dtfm[n++] = 0.0;
-	_dtfm[n++] = 0.0;
+        _dtfm[n++] = 0.0;
+        _dtfm[n++] = 0.0;
       }
     }
   }
 }
-double FixNVEAsphereIntel::memory_usage() 
+double FixNVEAsphereIntel::memory_usage()
 {
   return FixNVE::memory_usage() + _nlocal_max * 12 * sizeof(double);
 }
diff -Naur lammps-19May17/src/USER-INTEL/fix_nve_intel.cpp lammps-20Jun17/src/USER-INTEL/fix_nve_intel.cpp
--- lammps-19May17/src/USER-INTEL/fix_nve_intel.cpp	2016-03-21 18:15:54.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/fix_nve_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -29,7 +29,7 @@
 /* ---------------------------------------------------------------------- */
 
 FixNVEIntel::FixNVEIntel(LAMMPS *lmp, int narg, char **arg) :
-  FixNVE(lmp, narg, arg) 
+  FixNVE(lmp, narg, arg)
 {
   _dtfm = 0;
   _nlocal3 = 0;
@@ -91,7 +91,7 @@
     for (int i = 0; i < _nlocal3; i++) {
       if (_dtfm[i] != 0.0) {
         v[i] += _dtfm[i] * f[i];
-	x[i] += dtv * v[i];
+        x[i] += dtv * v[i];
       }
     }
   }
@@ -130,7 +130,7 @@
   dtf = 0.5 * update->dt * force->ftm2v;
 
   const int * const mask = atom->mask;
-  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : 
+  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
     atom->nlocal;
 
   if (nlocal > _nlocal_max) {
@@ -146,9 +146,9 @@
       const double * const rmass = atom->rmass;
       int n = 0;
       for (int i = 0; i < nlocal; i++) {
-	_dtfm[n++] = dtf / rmass[i];
-	_dtfm[n++] = dtf / rmass[i];
-	_dtfm[n++] = dtf / rmass[i];
+        _dtfm[n++] = dtf / rmass[i];
+        _dtfm[n++] = dtf / rmass[i];
+        _dtfm[n++] = dtf / rmass[i];
       }
     } else {
       const double * const mass = atom->mass;
@@ -165,34 +165,34 @@
       const double * const rmass = atom->rmass;
       int n = 0;
       for (int i = 0; i < nlocal; i++)
-	if (mask[i] & groupbit) {
-	  _dtfm[n++] = dtf / rmass[i];
-	  _dtfm[n++] = dtf / rmass[i];
-	  _dtfm[n++] = dtf / rmass[i];
+        if (mask[i] & groupbit) {
+          _dtfm[n++] = dtf / rmass[i];
+          _dtfm[n++] = dtf / rmass[i];
+          _dtfm[n++] = dtf / rmass[i];
         } else {
-	  _dtfm[n++] = 0.0;
-	  _dtfm[n++] = 0.0;
-	  _dtfm[n++] = 0.0;
-	}
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+        }
     } else {
       const double * const mass = atom->mass;
       const int * const type = atom->type;
       int n = 0;
       for (int i = 0; i < nlocal; i++)
-	if (mask[i] & groupbit) {
-	  _dtfm[n++] = dtf / mass[type[i]];
-	  _dtfm[n++] = dtf / mass[type[i]];
-	  _dtfm[n++] = dtf / mass[type[i]];
+        if (mask[i] & groupbit) {
+          _dtfm[n++] = dtf / mass[type[i]];
+          _dtfm[n++] = dtf / mass[type[i]];
+          _dtfm[n++] = dtf / mass[type[i]];
         } else {
-	  _dtfm[n++] = 0.0;
-	  _dtfm[n++] = 0.0;
-	  _dtfm[n++] = 0.0;
-	}
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+        }
     }
   }
 }
 
-double FixNVEIntel::memory_usage() 
+double FixNVEIntel::memory_usage()
 {
   return FixNVE::memory_usage() + _nlocal_max * 3 * sizeof(double);
 }
diff -Naur lammps-19May17/src/USER-INTEL/improper_cvff_intel.cpp lammps-20Jun17/src/USER-INTEL/improper_cvff_intel.cpp
--- lammps-19May17/src/USER-INTEL/improper_cvff_intel.cpp	2016-06-17 17:48:15.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/improper_cvff_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -42,7 +42,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-ImproperCvffIntel::ImproperCvffIntel(LAMMPS *lmp) : 
+ImproperCvffIntel::ImproperCvffIntel(LAMMPS *lmp) :
   ImproperCvff(lmp)
 {
   suffix_flag |= Suffix::INTEL;
@@ -80,23 +80,23 @@
 
 template <class flt_t, class acc_t>
 void ImproperCvffIntel::compute(int eflag, int vflag,
-				    IntelBuffers<flt_t,acc_t> *buffers,
-				    const ForceConst<flt_t> &fc)
+                                    IntelBuffers<flt_t,acc_t> *buffers,
+                                    const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = 0;
 
   if (evflag) {
-    if (eflag) {
+    if (vflag && !eflag) {
       if (force->newton_bond)
-	eval<1,1,1>(vflag, buffers, fc);
+        eval<0,1,1>(vflag, buffers, fc);
       else
-	eval<1,1,0>(vflag, buffers, fc);
+        eval<0,1,0>(vflag, buffers, fc);
     } else {
       if (force->newton_bond)
-	eval<1,0,1>(vflag, buffers, fc);
+        eval<1,1,1>(vflag, buffers, fc);
       else
-	eval<1,0,0>(vflag, buffers, fc);
+        eval<1,1,0>(vflag, buffers, fc);
     }
   } else {
     if (force->newton_bond)
@@ -108,10 +108,10 @@
 
 /* ---------------------------------------------------------------------- */
 
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void ImproperCvffIntel::eval(const int vflag, 
-				 IntelBuffers<flt_t,acc_t> *buffers,
-				 const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void ImproperCvffIntel::eval(const int vflag,
+                                 IntelBuffers<flt_t,acc_t> *buffers,
+                                 const ForceConst<flt_t> &fc)
 {
   const int inum = neighbor->nimproperlist;
   if (inum == 0) return;
@@ -131,12 +131,9 @@
   const int nthreads = tc;
 
   acc_t oeimproper, ov0, ov1, ov2, ov3, ov4, ov5;
-  if (EVFLAG) {
-    if (EFLAG)
-      oeimproper = (acc_t)0.0;
-    if (vflag) {
-      ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
-    }
+  if (EFLAG) oeimproper = (acc_t)0.0;
+  if (VFLAG && vflag) {
+    ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
   }
 
   #if defined(_OPENMP)
@@ -145,17 +142,31 @@
     reduction(+:oeimproper,ov0,ov1,ov2,ov3,ov4,ov5)
   #endif
   {
-    int nfrom, nto, tid;
+    int nfrom, npl, nto, tid;
+    #ifdef LMP_INTEL_USE_SIMDOFF_FIX
     IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+    #else
+    IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+    #endif
 
     FORCE_T * _noalias const f = f_start + (tid * f_stride);
     if (fix->need_zero(tid))
       memset(f, 0, f_stride * sizeof(FORCE_T));
 
-    const int5_t * _noalias const improperlist = 
+    const int5_t * _noalias const improperlist =
       (int5_t *) neighbor->improperlist[0];
 
+    #ifdef LMP_INTEL_USE_SIMDOFF_FIX
+    acc_t seimproper, sv0, sv1, sv2, sv3, sv4, sv5;
+    if (EFLAG) seimproper = (acc_t)0.0;
+    if (VFLAG && vflag) {
+      sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
+    }
+    #pragma simd reduction(+:seimproper, sv0, sv1, sv2, sv3, sv4, sv5)
     for (int n = nfrom; n < nto; n++) {
+    #else
+    for (int n = nfrom; n < nto; n += npl) {
+    #endif
       const int i1 = improperlist[n].a;
       const int i2 = improperlist[n].b;
       const int i3 = improperlist[n].c;
@@ -216,28 +227,29 @@
       flt_t c = (c0 + c1mag*c2mag) * s12;
 
       // error check
-
+      #ifndef LMP_INTEL_USE_SIMDOFF_FIX
       if (c > PTOLERANCE || c < MTOLERANCE) {
         int me;
-	MPI_Comm_rank(world,&me);
-	if (screen) {
+        MPI_Comm_rank(world,&me);
+        if (screen) {
           char str[128];
-	  sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
+          sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
                   TAGINT_FORMAT " " TAGINT_FORMAT " "
                   TAGINT_FORMAT " " TAGINT_FORMAT,
                   me,update->ntimestep,
                   atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
-	  error->warning(FLERR,str,0);
-	  fprintf(screen,"  1st atom: %d %g %g %g\n",
+          error->warning(FLERR,str,0);
+          fprintf(screen,"  1st atom: %d %g %g %g\n",
                   me,x[i1].x,x[i1].y,x[i1].z);
-	  fprintf(screen,"  2nd atom: %d %g %g %g\n",
+          fprintf(screen,"  2nd atom: %d %g %g %g\n",
                   me,x[i2].x,x[i2].y,x[i2].z);
-	  fprintf(screen,"  3rd atom: %d %g %g %g\n",
+          fprintf(screen,"  3rd atom: %d %g %g %g\n",
                   me,x[i3].x,x[i3].y,x[i3].z);
-	  fprintf(screen,"  4th atom: %d %g %g %g\n",
+          fprintf(screen,"  4th atom: %d %g %g %g\n",
                   me,x[i4].x,x[i4].y,x[i4].z);
         }
       }
+      #endif
 
       if (c > (flt_t)1.0) c = (flt_t)1.0;
       if (c < (flt_t)-1.0) c = (flt_t)-1.0;
@@ -250,36 +262,41 @@
       const int m = fc.fc[type].multiplicity;
 
       flt_t p, pd;
-      if (m == 2) {
-	p = (flt_t)2.0*c*c;
-	pd = (flt_t)2.0*c;
-      } else if (m == 3) {
-	const flt_t rc2 = c*c;
-	p = ((flt_t)4.0*rc2-(flt_t)3.0)*c + (flt_t)1.0;
-	pd = (flt_t)6.0*rc2 - (flt_t)1.5;
-      } else if (m == 4) {
-	const flt_t rc2 = c*c;
-	p = (flt_t)8.0*(rc2-1)*rc2 + (flt_t)2.0;
-	pd = ((flt_t)16.0*rc2-(flt_t)8.0)*c;
-      } else if (m == 6) {
-	const flt_t rc2 = c*c;
-	p = (((flt_t)32.0*rc2-(flt_t)48.0)*rc2 + (flt_t)18.0)*rc2;
-	pd = ((flt_t)96.0*(rc2-(flt_t)1.0)*rc2 + (flt_t)18.0)*c;
-      } else if (m == 1) {
-	p = c + (flt_t)1.0;
-	pd = (flt_t)0.5;
-      } else if (m == 5) {
-	const flt_t rc2 = c*c;
-	p = (((flt_t)16.0*rc2-(flt_t)20.0)*rc2 + (flt_t)5.0)*c + (flt_t)1.0;
-	pd = ((flt_t)40.0*rc2-(flt_t)30.0)*rc2 + (flt_t)2.5;
-      } else if (m == 0) {
-	p = (flt_t)2.0;
-	pd = (flt_t)0.0;
+      #ifdef LMP_INTEL_USE_SIMDOFF_FIX
+      #pragma simdoff
+      #endif
+      {
+        if (m == 2) {
+          p = (flt_t)2.0*c*c;
+          pd = (flt_t)2.0*c;
+        } else if (m == 3) {
+          const flt_t rc2 = c*c;
+          p = ((flt_t)4.0*rc2-(flt_t)3.0)*c + (flt_t)1.0;
+          pd = (flt_t)6.0*rc2 - (flt_t)1.5;
+        } else if (m == 4) {
+          const flt_t rc2 = c*c;
+          p = (flt_t)8.0*(rc2-1)*rc2 + (flt_t)2.0;
+          pd = ((flt_t)16.0*rc2-(flt_t)8.0)*c;
+        } else if (m == 6) {
+          const flt_t rc2 = c*c;
+          p = (((flt_t)32.0*rc2-(flt_t)48.0)*rc2 + (flt_t)18.0)*rc2;
+          pd = ((flt_t)96.0*(rc2-(flt_t)1.0)*rc2 + (flt_t)18.0)*c;
+        } else if (m == 1) {
+          p = c + (flt_t)1.0;
+          pd = (flt_t)0.5;
+        } else if (m == 5) {
+          const flt_t rc2 = c*c;
+          p = (((flt_t)16.0*rc2-(flt_t)20.0)*rc2 + (flt_t)5.0)*c + (flt_t)1.0;
+          pd = ((flt_t)40.0*rc2-(flt_t)30.0)*rc2 + (flt_t)2.5;
+        } else if (m == 0) {
+          p = (flt_t)2.0;
+          pd = (flt_t)0.0;
+        }
       }
 
       if (fc.fc[type].sign == -1) {
-	p = (flt_t)2.0 - p;
-	pd = -pd;
+        p = (flt_t)2.0 - p;
+        pd = -pd;
       }
 
       flt_t eimproper;
@@ -317,46 +334,63 @@
 
       // apply force to each of 4 atoms
 
-      if (NEWTON_BOND || i1 < nlocal) {
-        f[i1].x += f1x;
-	f[i1].y += f1y;
-	f[i1].z += f1z;
-      }
+      #ifdef LMP_INTEL_USE_SIMDOFF_FIX
+      #pragma simdoff
+      #endif
+      {
+        if (NEWTON_BOND || i1 < nlocal) {
+          f[i1].x += f1x;
+          f[i1].y += f1y;
+          f[i1].z += f1z;
+        }
 
-      if (NEWTON_BOND || i2 < nlocal) {
-        f[i2].x += f2x;
-	f[i2].y += f2y;
-	f[i2].z += f2z;
-      }
+        if (NEWTON_BOND || i2 < nlocal) {
+          f[i2].x += f2x;
+          f[i2].y += f2y;
+          f[i2].z += f2z;
+        }
 
-      if (NEWTON_BOND || i3 < nlocal) {
-        f[i3].x += f3x;
-        f[i3].y += f3y;
-        f[i3].z += f3z;
-      }
+        if (NEWTON_BOND || i3 < nlocal) {
+          f[i3].x += f3x;
+          f[i3].y += f3y;
+          f[i3].z += f3z;
+        }
 
-      if (NEWTON_BOND || i4 < nlocal) {
-        f[i4].x += f4x;
-	f[i4].y += f4y;
-	f[i4].z += f4z;
+        if (NEWTON_BOND || i4 < nlocal) {
+          f[i4].x += f4x;
+          f[i4].y += f4y;
+          f[i4].z += f4z;
+        }
       }
 
-      if (EVFLAG) {
-	IP_PRE_ev_tally_dihed(EFLAG, eatom, vflag, eimproper, i1, i2, i3, i4, 
-                              f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z, 
-                              vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x, 
-			      vb3y, vb3z, oeimproper, f, NEWTON_BOND, nlocal,
-			      ov0, ov1, ov2, ov3, ov4, ov5);
+      if (EFLAG || VFLAG) {
+        #ifdef LMP_INTEL_USE_SIMDOFF_FIX
+        IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, eimproper, i1, i2,
+                              i3, i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y,
+                              f4z, vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm,
+                              vb3x, vb3y, vb3z, seimproper, f, NEWTON_BOND,
+                              nlocal, sv0, sv1, sv2, sv3, sv4, sv5);
+        #else
+        IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, eimproper, i1, i2,
+                              i3, i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y,
+                              f4z, vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm,
+                              vb3x, vb3y, vb3z, oeimproper, f, NEWTON_BOND,
+                              nlocal, ov0, ov1, ov2, ov3, ov4, ov5);
+        #endif
       }
     } // for n
-  } // omp parallel
-  if (EVFLAG) {
-    if (EFLAG)
-      energy += oeimproper;
-    if (vflag) {
-      virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
-      virial[3] += ov3; virial[4] += ov4; virial[5] += ov5; 
+    #ifdef LMP_INTEL_USE_SIMDOFF_FIX
+    if (EFLAG) oeimproper += seimproper;
+    if (VFLAG && vflag) {
+      ov0 += sv0; ov1 += sv1; ov2 += sv2;
+      ov3 += sv3; ov4 += sv4; ov5 += sv5;
     }
+    #endif
+  } // omp parallel
+  if (EFLAG) energy += oeimproper;
+  if (VFLAG && vflag) {
+    virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+    virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
   }
 
   fix->set_reduce_flag();
@@ -394,7 +428,7 @@
 
 template <class flt_t, class acc_t>
 void ImproperCvffIntel::pack_force_const(ForceConst<flt_t> &fc,
-					     IntelBuffers<flt_t,acc_t> *buffers)
+                                             IntelBuffers<flt_t,acc_t> *buffers)
 {
   const int bp1 = atom->nimpropertypes + 1;
   fc.set_ntypes(bp1,memory);
@@ -410,11 +444,11 @@
 
 template <class flt_t>
 void ImproperCvffIntel::ForceConst<flt_t>::set_ntypes(const int nimproper,
-	                                                  Memory *memory) {
+                                                          Memory *memory) {
   if (nimproper != _nimpropertypes) {
     if (_nimpropertypes > 0)
       _memory->destroy(fc);
-    
+
     if (nimproper > 0)
       _memory->create(fc,nimproper,"improperharmonicintel.fc");
   }
diff -Naur lammps-19May17/src/USER-INTEL/improper_cvff_intel.h lammps-20Jun17/src/USER-INTEL/improper_cvff_intel.h
--- lammps-19May17/src/USER-INTEL/improper_cvff_intel.h	2016-06-17 17:48:15.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/improper_cvff_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -45,8 +45,8 @@
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
   template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers, 
-	    const ForceConst<flt_t> &fc);
+  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+            const ForceConst<flt_t> &fc);
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
                         IntelBuffers<flt_t, acc_t> *buffers);
diff -Naur lammps-19May17/src/USER-INTEL/improper_harmonic_intel.cpp lammps-20Jun17/src/USER-INTEL/improper_harmonic_intel.cpp
--- lammps-19May17/src/USER-INTEL/improper_harmonic_intel.cpp	2016-06-17 17:48:15.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/improper_harmonic_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -43,7 +43,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-ImproperHarmonicIntel::ImproperHarmonicIntel(LAMMPS *lmp) : 
+ImproperHarmonicIntel::ImproperHarmonicIntel(LAMMPS *lmp) :
   ImproperHarmonic(lmp)
 {
   suffix_flag |= Suffix::INTEL;
@@ -81,23 +81,23 @@
 
 template <class flt_t, class acc_t>
 void ImproperHarmonicIntel::compute(int eflag, int vflag,
-				    IntelBuffers<flt_t,acc_t> *buffers,
-				    const ForceConst<flt_t> &fc)
+                                    IntelBuffers<flt_t,acc_t> *buffers,
+                                    const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = 0;
 
   if (evflag) {
-    if (eflag) {
+    if (vflag && !eflag) {
       if (force->newton_bond)
-	eval<1,1,1>(vflag, buffers, fc);
+        eval<0,1,1>(vflag, buffers, fc);
       else
-	eval<1,1,0>(vflag, buffers, fc);
+        eval<0,1,0>(vflag, buffers, fc);
     } else {
       if (force->newton_bond)
-	eval<1,0,1>(vflag, buffers, fc);
+        eval<1,1,1>(vflag, buffers, fc);
       else
-	eval<1,0,0>(vflag, buffers, fc);
+        eval<1,1,0>(vflag, buffers, fc);
     }
   } else {
     if (force->newton_bond)
@@ -109,10 +109,10 @@
 
 /* ---------------------------------------------------------------------- */
 
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void ImproperHarmonicIntel::eval(const int vflag, 
-				 IntelBuffers<flt_t,acc_t> *buffers,
-				 const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void ImproperHarmonicIntel::eval(const int vflag,
+                                 IntelBuffers<flt_t,acc_t> *buffers,
+                                 const ForceConst<flt_t> &fc)
 {
   const int inum = neighbor->nimproperlist;
   if (inum == 0) return;
@@ -132,12 +132,9 @@
   const int nthreads = tc;
 
   acc_t oeimproper, ov0, ov1, ov2, ov3, ov4, ov5;
-  if (EVFLAG) {
-    if (EFLAG)
-      oeimproper = (acc_t)0.0;
-    if (vflag) {
-      ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
-    }
+  if (EFLAG) oeimproper = (acc_t)0.0;
+  if (VFLAG && vflag) {
+    ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
   }
 
   #if defined(_OPENMP)
@@ -146,17 +143,31 @@
     reduction(+:oeimproper,ov0,ov1,ov2,ov3,ov4,ov5)
   #endif
   {
-    int nfrom, nto, tid;
+    int nfrom, npl, nto, tid;
+    #ifdef LMP_INTEL_USE_SIMDOFF
     IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+    #else
+    IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+    #endif
 
     FORCE_T * _noalias const f = f_start + (tid * f_stride);
     if (fix->need_zero(tid))
       memset(f, 0, f_stride * sizeof(FORCE_T));
 
-    const int5_t * _noalias const improperlist = 
+    const int5_t * _noalias const improperlist =
       (int5_t *) neighbor->improperlist[0];
 
+    #ifdef LMP_INTEL_USE_SIMDOFF
+    acc_t seimproper, sv0, sv1, sv2, sv3, sv4, sv5;
+    if (EFLAG) seimproper = (acc_t)0.0;
+    if (VFLAG && vflag) {
+      sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
+    }
+    #pragma simd reduction(+:seimproper, sv0, sv1, sv2, sv3, sv4, sv5)
     for (int n = nfrom; n < nto; n++) {
+    #else
+    for (int n = nfrom; n < nto; n += npl) {
+    #endif
       const int i1 = improperlist[n].a;
       const int i2 = improperlist[n].b;
       const int i3 = improperlist[n].c;
@@ -207,28 +218,29 @@
       flt_t c = (c1*c2 + c0) * s12;
 
       // error check
-
+      #ifndef LMP_INTEL_USE_SIMDOFF
       if (c > PTOLERANCE || c < MTOLERANCE) {
         int me;
-	MPI_Comm_rank(world,&me);
-	if (screen) {
+        MPI_Comm_rank(world,&me);
+        if (screen) {
           char str[128];
-	  sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
+          sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
                   TAGINT_FORMAT " " TAGINT_FORMAT " "
                   TAGINT_FORMAT " " TAGINT_FORMAT,
                   me,update->ntimestep,
                   atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
-	  error->warning(FLERR,str,0);
-	  fprintf(screen,"  1st atom: %d %g %g %g\n",
+          error->warning(FLERR,str,0);
+          fprintf(screen,"  1st atom: %d %g %g %g\n",
                   me,x[i1].x,x[i1].y,x[i1].z);
-	  fprintf(screen,"  2nd atom: %d %g %g %g\n",
+          fprintf(screen,"  2nd atom: %d %g %g %g\n",
                   me,x[i2].x,x[i2].y,x[i2].z);
-	  fprintf(screen,"  3rd atom: %d %g %g %g\n",
+          fprintf(screen,"  3rd atom: %d %g %g %g\n",
                   me,x[i3].x,x[i3].y,x[i3].z);
-	  fprintf(screen,"  4th atom: %d %g %g %g\n",
+          fprintf(screen,"  4th atom: %d %g %g %g\n",
                   me,x[i4].x,x[i4].y,x[i4].z);
         }
       }
+      #endif
 
       if (c > (flt_t)1.0) c = (flt_t)1.0;
       if (c < (flt_t)-1.0) c = (flt_t)-1.0;
@@ -278,46 +290,63 @@
 
       // apply force to each of 4 atoms
 
-      if (NEWTON_BOND || i1 < nlocal) {
-        f[i1].x += f1x;
-	f[i1].y += f1y;
-	f[i1].z += f1z;
-      }
+      #ifdef LMP_INTEL_USE_SIMDOFF
+      #pragma simdoff
+      #endif
+      {
+        if (NEWTON_BOND || i1 < nlocal) {
+          f[i1].x += f1x;
+          f[i1].y += f1y;
+          f[i1].z += f1z;
+        }
 
-      if (NEWTON_BOND || i2 < nlocal) {
-        f[i2].x += f2x;
-	f[i2].y += f2y;
-	f[i2].z += f2z;
-      }
+        if (NEWTON_BOND || i2 < nlocal) {
+          f[i2].x += f2x;
+          f[i2].y += f2y;
+          f[i2].z += f2z;
+        }
 
-      if (NEWTON_BOND || i3 < nlocal) {
-        f[i3].x += f3x;
-        f[i3].y += f3y;
-        f[i3].z += f3z;
-      }
+        if (NEWTON_BOND || i3 < nlocal) {
+          f[i3].x += f3x;
+          f[i3].y += f3y;
+          f[i3].z += f3z;
+        }
 
-      if (NEWTON_BOND || i4 < nlocal) {
-        f[i4].x += f4x;
-	f[i4].y += f4y;
-	f[i4].z += f4z;
+        if (NEWTON_BOND || i4 < nlocal) {
+          f[i4].x += f4x;
+          f[i4].y += f4y;
+          f[i4].z += f4z;
+        }
       }
 
-      if (EVFLAG) {
-	IP_PRE_ev_tally_dihed(EFLAG, eatom, vflag, eimproper, i1, i2, i3, i4, 
-                              f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z, 
-                              vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, 
-                              vb3z, oeimproper, f, NEWTON_BOND, nlocal,
-			      ov0, ov1, ov2, ov3, ov4, ov5);
+      if (EFLAG || VFLAG) {
+        #ifdef LMP_INTEL_USE_SIMDOFF
+        IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, eimproper, i1, i2,
+                              i3, i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x,
+                              f4y, f4z, vb1x, vb1y, vb1z, vb2x, vb2y, vb2z,
+                              vb3x, vb3y, vb3z, seimproper, f, NEWTON_BOND,
+                              nlocal, sv0, sv1, sv2, sv3, sv4, sv5);
+        #else
+        IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, eimproper, i1, i2,
+                              i3, i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x,
+                              f4y, f4z, vb1x, vb1y, vb1z, vb2x, vb2y, vb2z,
+                              vb3x, vb3y, vb3z, oeimproper, f, NEWTON_BOND,
+                              nlocal, ov0, ov1, ov2, ov3, ov4, ov5);
+        #endif
       }
     } // for n
-  } // omp parallel
-  if (EVFLAG) {
-    if (EFLAG)
-      energy += oeimproper;
-    if (vflag) {
-      virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
-      virial[3] += ov3; virial[4] += ov4; virial[5] += ov5; 
+    #ifdef LMP_INTEL_USE_SIMDOFF
+    if (EFLAG) oeimproper += seimproper;
+    if (VFLAG && vflag) {
+      ov0 += sv0; ov1 += sv1; ov2 += sv2;
+      ov3 += sv3; ov4 += sv4; ov5 += sv5;
     }
+    #endif
+  } // omp parallel
+  if (EFLAG) energy += oeimproper;
+  if (VFLAG && vflag) {
+    virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+    virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
   }
 
   fix->set_reduce_flag();
@@ -355,7 +384,7 @@
 
 template <class flt_t, class acc_t>
 void ImproperHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
-					     IntelBuffers<flt_t,acc_t> *buffers)
+                                             IntelBuffers<flt_t,acc_t> *buffers)
 {
   const int bp1 = atom->nimpropertypes + 1;
   fc.set_ntypes(bp1,memory);
@@ -370,11 +399,11 @@
 
 template <class flt_t>
 void ImproperHarmonicIntel::ForceConst<flt_t>::set_ntypes(const int nimproper,
-	                                                  Memory *memory) {
+                                                          Memory *memory) {
   if (nimproper != _nimpropertypes) {
     if (_nimpropertypes > 0)
       _memory->destroy(fc);
-    
+
     if (nimproper > 0)
       _memory->create(fc,nimproper,"improperharmonicintel.fc");
   }
diff -Naur lammps-19May17/src/USER-INTEL/improper_harmonic_intel.h lammps-20Jun17/src/USER-INTEL/improper_harmonic_intel.h
--- lammps-19May17/src/USER-INTEL/improper_harmonic_intel.h	2016-06-17 17:48:15.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/improper_harmonic_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -45,8 +45,8 @@
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
   template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers, 
-	    const ForceConst<flt_t> &fc);
+  void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+            const ForceConst<flt_t> &fc);
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
                         IntelBuffers<flt_t, acc_t> *buffers);
diff -Naur lammps-19May17/src/USER-INTEL/intel_buffers.cpp lammps-20Jun17/src/USER-INTEL/intel_buffers.cpp
--- lammps-19May17/src/USER-INTEL/intel_buffers.cpp	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/intel_buffers.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -12,6 +12,7 @@
    Contributing author: W. Michael Brown (Intel)
 ------------------------------------------------------------------------- */
 
+#include <math.h>
 #include "intel_buffers.h"
 #include "force.h"
 #include "memory.h"
@@ -28,6 +29,7 @@
   _ntypes = 0;
   _off_map_listlocal = 0;
   _ccachex = 0;
+  _ncache_alloc = 0;
   #ifdef _LMP_INTEL_OFFLOAD
   _separate_buffers = 0;
   _off_f = 0;
@@ -36,6 +38,7 @@
   _off_list_alloc = false;
   _off_threads = 0;
   _off_ccache = 0;
+  _off_ncache = 0;
   _host_nmax = 0;
   #endif
 }
@@ -68,8 +71,8 @@
       if (ev_global != 0) {
         #pragma offload_transfer target(mic:_cop) \
           nocopy(x:alloc_if(0) free_if(1)) \
-	  nocopy(f_start:alloc_if(0) free_if(1)) \
-	  nocopy(ev_global:alloc_if(0) free_if(1))
+          nocopy(f_start:alloc_if(0) free_if(1)) \
+          nocopy(ev_global:alloc_if(0) free_if(1))
       }
 
       if (q != 0) {
@@ -102,8 +105,8 @@
 
 template <class flt_t, class acc_t>
 void IntelBuffers<flt_t, acc_t>::_grow(const int nall, const int nlocal,
-				       const int nthreads,
-				       const int offload_end)
+                                       const int nthreads,
+                                       const int offload_end)
 {
   free_buffers();
   _buf_size = static_cast<double>(nall) * 1.1 + 1;
@@ -111,15 +114,20 @@
     _buf_local_size = _buf_size;
   else
     _buf_local_size = static_cast<double>(nlocal) * 1.1 + 1;
-  if (lmp->atom->torque)
-    _buf_local_size *= 2;
   const int f_stride = get_stride(_buf_local_size);
   lmp->memory->create(_x, _buf_size,"intel_x");
   if (lmp->atom->q != NULL)
     lmp->memory->create(_q, _buf_size, "intel_q");
   if (lmp->atom->ellipsoid != NULL)
     lmp->memory->create(_quat, _buf_size, "intel_quat");
-  lmp->memory->create(_f, f_stride * nthreads, "intel_f");
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (lmp->force->newton_pair)
+  #else
+  if (lmp->force->newton_pair || lmp->atom->molecular)
+  #endif
+    lmp->memory->create(_f, f_stride * nthreads, "intel_f");
+  else
+    lmp->memory->create(_f, f_stride, "intel_f");
 
   #ifdef _LMP_INTEL_OFFLOAD
   if (_separate_buffers) {
@@ -131,7 +139,10 @@
   }
 
   if (offload_end > 0) {
-    lmp->memory->create(_off_f, f_stride * _off_threads, "intel_off_f");
+    int fm;
+    if (lmp->force->newton_pair) fm = _off_threads;
+    else fm = 1;
+    lmp->memory->create(_off_f, f_stride * fm, "intel_off_f");
     const atom_t * const x = get_x();
     const flt_t * const q = get_q();
     const vec3_acc_t * f_start = get_off_f();
@@ -140,15 +151,15 @@
       if (x != NULL && q != NULL && f_start != NULL && ev_global != NULL) {
         #pragma offload_transfer target(mic:_cop) \
           nocopy(x,q:length(_buf_size) alloc_if(1) free_if(0)) \
-	  nocopy(f_start:length(f_stride*_off_threads) alloc_if(1) free_if(0))\
-	  nocopy(ev_global:length(8) alloc_if(1) free_if(0))
+          nocopy(f_start:length(f_stride*fm) alloc_if(1) free_if(0))\
+          nocopy(ev_global:length(8) alloc_if(1) free_if(0))
       }
     } else {
       if (x != NULL && f_start != NULL && ev_global != NULL) {
         #pragma offload_transfer target(mic:_cop) \
           nocopy(x:length(_buf_size) alloc_if(1) free_if(0)) \
-          nocopy(f_start:length(f_stride*_off_threads) alloc_if(1) free_if(0))\
-	  nocopy(ev_global:length(8) alloc_if(1) free_if(0))
+          nocopy(f_start:length(f_stride*fm) alloc_if(1) free_if(0))\
+          nocopy(ev_global:length(8) alloc_if(1) free_if(0))
       }
     }
     if (lmp->atom->ellipsoid != NULL) {
@@ -175,7 +186,7 @@
     if (tag != 0 && special != 0 && nspecial !=0) {
       #pragma offload_transfer target(mic:_cop) \
         nocopy(tag:alloc_if(0) free_if(1)) \
-	nocopy(special,nspecial:alloc_if(0) free_if(1))
+        nocopy(special,nspecial:alloc_if(0) free_if(1))
     }
     _off_map_nmax = 0;
     _host_nmax = 0;
@@ -250,7 +261,7 @@
 
 template <class flt_t, class acc_t>
 void IntelBuffers<flt_t, acc_t>::_grow_list_local(NeighList *list,
-	                                          const int offload_end)
+                                                  const int offload_end)
 {
   free_list_local();
   int size = list->get_maxlocal();
@@ -265,7 +276,7 @@
     if (cnumneigh != 0) {
       #pragma offload_transfer target(mic:_cop) \
         nocopy(ilist:length(size) alloc_if(1) free_if(0)) \
-	nocopy(numneigh:length(size) alloc_if(1) free_if(0)) \
+        nocopy(numneigh:length(size) alloc_if(1) free_if(0)) \
         nocopy(cnumneigh:length(size) alloc_if(1) free_if(0))
     }
     _off_map_ilist = ilist;
@@ -298,14 +309,14 @@
 template <class flt_t, class acc_t>
 void IntelBuffers<flt_t, acc_t>::_grow_nbor_list(NeighList *list,
                                                  const int nlocal,
-	                                         const int nthreads,
-	                                         const int offload_end,
-	                                         const int pack_width)
+                                                 const int nthreads,
+                                                 const int offload_end,
+                                                 const int pack_width)
 {
   free_nbor_list();
   _list_alloc_atoms = 1.10 * nlocal;
   int nt = MAX(nthreads, _off_threads);
-  int list_alloc_size = (_list_alloc_atoms + nt * 2 + pack_width - 1) * 
+  int list_alloc_size = (_list_alloc_atoms + nt * 2 + pack_width - 1) *
     get_max_nbors();
   lmp->memory->create(_list_alloc, list_alloc_size, "_list_alloc");
   #ifdef _LMP_INTEL_OFFLOAD
@@ -369,8 +380,8 @@
 
 template <class flt_t, class acc_t>
 void IntelBuffers<flt_t, acc_t>::grow_ccache(const int off_flag,
-	const int nthreads,
-	const int width)
+        const int nthreads,
+        const int width)
 {
   #ifdef _LMP_INTEL_OFFLOAD
   if (_ccachex && off_flag && _off_ccache == 0)
@@ -407,7 +418,7 @@
     int *ccachej = _ccachej;
 
     if (ccachex != NULL && ccachey !=NULL && ccachez != NULL &&
-	ccachew != NULL && ccachei != NULL && ccachej !=NULL) {
+        ccachew != NULL && ccachei != NULL && ccachej !=NULL) {
       #pragma offload_transfer target(mic:_cop) \
         nocopy(ccachex,ccachey:length(vsize) alloc_if(1) free_if(0)) \
         nocopy(ccachez,ccachew:length(vsize) alloc_if(1) free_if(0)) \
@@ -428,6 +439,115 @@
 /* ---------------------------------------------------------------------- */
 
 template <class flt_t, class acc_t>
+void IntelBuffers<flt_t, acc_t>::free_ncache()
+{
+  if (_ncache_alloc) {
+    flt_t *ncachex = _ncachex;
+    flt_t *ncachey = _ncachey;
+    flt_t *ncachez = _ncachez;
+    int *ncachej = _ncachej;
+    int *ncachejtype = _ncachejtype;
+
+    #ifdef _LMP_INTEL_OFFLOAD
+    if (_off_ncache) {
+      #pragma offload_transfer target(mic:_cop) \
+        nocopy(ncachex,ncachey,ncachez,ncachej:alloc_if(0) free_if(1)) \
+        nocopy(ncachejtype:alloc_if(0) free_if(1))
+    }
+    _off_ncache = 0;
+    #endif
+
+    lmp->memory->destroy(ncachex);
+    lmp->memory->destroy(ncachey);
+    lmp->memory->destroy(ncachez);
+    lmp->memory->destroy(ncachej);
+    lmp->memory->destroy(ncachejtype);
+
+    _ncache_alloc = 0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <class flt_t, class acc_t>
+void IntelBuffers<flt_t, acc_t>::grow_ncache(const int off_flag,
+                                             const int nthreads)
+{
+  const int nsize = get_max_nbors() * 3;
+  int esize = MIN(sizeof(int), sizeof(flt_t));
+  IP_PRE_get_stride(_ncache_stride, nsize, esize, 0);
+  int nt = MAX(nthreads, _off_threads);
+  const int vsize = _ncache_stride * nt;
+
+  if (_ncache_alloc) {
+    if (vsize > _ncache_alloc)
+      free_ncache();
+    #ifdef _LMP_INTEL_OFFLOAD
+    else if (off_flag && _off_ncache == 0)
+      free_ncache();
+    #endif
+    else
+      return;
+  }
+
+  lmp->memory->create(_ncachex, vsize, "_ncachex");
+  lmp->memory->create(_ncachey, vsize, "_ncachey");
+  lmp->memory->create(_ncachez, vsize, "_ncachez");
+  lmp->memory->create(_ncachej, vsize, "_ncachej");
+  lmp->memory->create(_ncachejtype, vsize, "_ncachejtype");
+
+  _ncache_alloc = vsize;
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (off_flag) {
+    flt_t *ncachex = _ncachex;
+    flt_t *ncachey = _ncachey;
+    flt_t *ncachez = _ncachez;
+    int *ncachej = _ncachej;
+    int *ncachejtype = _ncachejtype;
+
+    if (ncachex != NULL && ncachey !=NULL && ncachez != NULL &&
+        ncachej != NULL && ncachejtype != NULL) {
+      #pragma offload_transfer target(mic:_cop) \
+        nocopy(ncachex,ncachey:length(vsize) alloc_if(1) free_if(0)) \
+        nocopy(ncachez,ncachej:length(vsize) alloc_if(1) free_if(0)) \
+        nocopy(ncachejtype:length(vsize) alloc_if(1) free_if(0))
+    }
+    _off_ncache = 1;
+  }
+  #endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+#ifndef _LMP_INTEL_OFFLOAD
+template <class flt_t, class acc_t>
+void IntelBuffers<flt_t, acc_t>::fdotr_reduce_l5(const int lf, const int lt,
+    const int nthreads, const int f_stride, acc_t &ov0, acc_t &ov1,
+    acc_t &ov2, acc_t &ov3, acc_t &ov4, acc_t &ov5)
+{
+  IP_PRE_fdotr_acc_force_l5(lf, lt, 0, nthreads, _f, f_stride, _x, ov0,
+                            ov1, ov2, ov3, ov4, ov5);
+}
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+#ifndef _LMP_INTEL_OFFLOAD
+template <class flt_t, class acc_t>
+void IntelBuffers<flt_t, acc_t>::fdotr_reduce(const int nall,
+    const int nthreads, const int f_stride, acc_t &ov0, acc_t &ov1,
+    acc_t &ov2, acc_t &ov3, acc_t &ov4, acc_t &ov5)
+{
+  int iifrom, iito, tid;
+  IP_PRE_fdotr_acc_force(nall, 0, nthreads, _f, f_stride, _x, 0, 2,
+                         ov0, ov1, ov2, ov3, ov4, ov5);
+}
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+template <class flt_t, class acc_t>
 void IntelBuffers<flt_t, acc_t>::set_ntypes(const int ntypes)
 {
   if (ntypes != _ntypes) {
diff -Naur lammps-19May17/src/USER-INTEL/intel_buffers.h lammps-20Jun17/src/USER-INTEL/intel_buffers.h
--- lammps-19May17/src/USER-INTEL/intel_buffers.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/intel_buffers.h	2017-06-20 07:46:34.290563000 -0600
@@ -62,7 +62,7 @@
 
   void free_buffers();
   void free_nmax();
-  inline void set_bininfo(int *atombin, int *binpacked) 
+  inline void set_bininfo(int *atombin, int *binpacked)
     { _atombin = atombin; _binpacked = binpacked; }
   inline void grow(const int nall, const int nlocal, const int nthreads,
                    const int offload_end) {
@@ -78,6 +78,7 @@
     free_nbor_list();
     free_nmax();
     free_list_local();
+    free_ncache();
   }
 
   inline void grow_list(NeighList *list, const int nlocal, const int nthreads,
@@ -106,6 +107,15 @@
   inline acc_t * get_ccachef() { return _ccachef; }
   #endif
 
+  void free_ncache();
+  void grow_ncache(const int off_flag, const int nthreads);
+  inline int ncache_stride() { return _ncache_stride; }
+  inline flt_t * get_ncachex() { return _ncachex; }
+  inline flt_t * get_ncachey() { return _ncachey; }
+  inline flt_t * get_ncachez() { return _ncachez; }
+  inline int * get_ncachej() { return _ncachej; }
+  inline int * get_ncachejtype() { return _ncachejtype; }
+
   inline int get_max_nbors() {
     int mn = lmp->neighbor->oneatom * sizeof(int) /
         (INTEL_ONEATOM_FACTOR * INTEL_DATA_ALIGN);
@@ -116,7 +126,7 @@
 
   inline void grow_nbor_list(NeighList *list, const int nlocal,
                              const int nthreads, const int offload_end,
-			     const int pack_width) {
+                             const int pack_width) {
     if (nlocal > _list_alloc_atoms)
       _grow_nbor_list(list, nlocal, nthreads, offload_end, pack_width);
   }
@@ -155,7 +165,7 @@
   inline int get_off_threads() { return _off_threads; }
   #ifdef _LMP_INTEL_OFFLOAD
   inline void set_off_params(const int n, const int cop,
-			     const int separate_buffers)
+                             const int separate_buffers)
     { _off_threads = n; _cop = cop; _separate_buffers = separate_buffers; }
   inline vec3_acc_t * get_off_f() { return _off_f; }
   #endif
@@ -180,9 +190,18 @@
     }
   }
 
+  #ifndef _LMP_INTEL_OFFLOAD
+  void fdotr_reduce_l5(const int lf, const int lt, const int nthreads,
+                       const int f_stride, acc_t &ov0, acc_t &ov1,
+                       acc_t &ov2, acc_t &ov3, acc_t &ov4, acc_t &ov5);
+  void fdotr_reduce(const int nall, const int nthreads, const int f_stride,
+                    acc_t &ov0, acc_t &ov1, acc_t &ov2, acc_t &ov3,
+                    acc_t &ov4, acc_t &ov5);
+  #endif
+
   #ifdef _LMP_INTEL_OFFLOAD
   inline void thr_pack_cop(const int ifrom, const int ito,
-			   const int offset, const bool dotype = false) {
+                           const int offset, const bool dotype = false) {
     double ** x = lmp->atom->x + offset;
     if (dotype == false) {
       #pragma vector nontemporal
@@ -195,16 +214,16 @@
       int *type = lmp->atom->type + offset;
       #pragma vector nontemporal
       for (int i = ifrom; i < ito; i++) {
-	_x[i].x = x[i][0];
-	_x[i].y = x[i][1];
-	_x[i].z = x[i][2];
-	_x[i].w = type[i];
+        _x[i].x = x[i][0];
+        _x[i].y = x[i][1];
+        _x[i].z = x[i][2];
+        _x[i].w = type[i];
       }
     }
   }
 
   inline void thr_pack_host(const int ifrom, const int ito,
-			    const int offset) {
+                            const int offset) {
     double ** x = lmp->atom->x + offset;
     for (int i = ifrom; i < ito; i++) {
       _host_x[i].x = x[i][0];
@@ -214,13 +233,13 @@
   }
 
   inline void pack_sep_from_single(const int host_min_local,
-				   const int used_local,
-				   const int host_min_ghost,
-				   const int used_ghost) {
+                                   const int used_local,
+                                   const int host_min_ghost,
+                                   const int used_ghost) {
     memcpy(_host_x + host_min_local, _x + host_min_local,
-	   used_local * sizeof(atom_t));
+           used_local * sizeof(atom_t));
     memcpy(_host_x + host_min_local + used_local, _x + host_min_ghost,
-	   used_ghost * sizeof(atom_t));
+           used_ghost * sizeof(atom_t));
     int nall = used_local + used_ghost + host_min_local;
     _host_x[nall].x = INTEL_BIGP;
     _host_x[nall].y = INTEL_BIGP;
@@ -228,9 +247,9 @@
     _host_x[nall].w = 1;
     if (lmp->atom->q != NULL) {
       memcpy(_host_q + host_min_local, _q + host_min_local,
-	     used_local * sizeof(flt_t));
+             used_local * sizeof(flt_t));
       memcpy(_host_q + host_min_local + used_local, _q + host_min_ghost,
-	     used_ghost * sizeof(flt_t));
+             used_ghost * sizeof(flt_t));
     }
   }
 
@@ -263,6 +282,10 @@
   int _ccache_stride;
   flt_t *_ccachex, *_ccachey, *_ccachez, *_ccachew;
   int *_ccachei, *_ccachej;
+
+  int _ncache_stride, _ncache_alloc;
+  flt_t *_ncachex, *_ncachey, *_ncachez;
+  int *_ncachej, *_ncachejtype;
   #ifdef LMP_USE_AVXCD
   int _ccache_stride3;
   acc_t * _ccachef;
@@ -274,7 +297,7 @@
   flt_t *_host_q;
   quat_t *_host_quat;
   vec3_acc_t *_off_f;
-  int _off_map_nmax, _cop, _off_ccache;
+  int _off_map_nmax, _cop, _off_ccache, _off_ncache;
   int *_off_map_ilist;
   int *_off_map_special, *_off_map_nspecial, *_off_map_tag;
   int *_off_map_numneigh;
@@ -287,7 +310,7 @@
   _alignvar(acc_t _ev_global_host[8],64);
 
   void _grow(const int nall, const int nlocal, const int nthreads,
-	     const int offload_end);
+             const int offload_end);
   void _grow_nmax(const int offload_end);
   void _grow_list_local(NeighList *list, const int offload_end);
   void _grow_nbor_list(NeighList *list, const int nlocal, const int nthreads,
diff -Naur lammps-19May17/src/USER-INTEL/intel_intrinsics.h lammps-20Jun17/src/USER-INTEL/intel_intrinsics.h
--- lammps-19May17/src/USER-INTEL/intel_intrinsics.h	2016-12-13 17:00:20.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/intel_intrinsics.h	2017-06-20 07:46:34.290563000 -0600
@@ -1,4 +1,4 @@
-/* ----------------------------------------------------------------------
+/* *- c++ -*- -----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
@@ -46,23 +46,23 @@
     lmp_intel_an_fvec(const lmp_intel_an_fvec &a) { data[:] = a.data[:]; }
     lmp_intel_an_fvec& operator =(const lmp_intel_an_fvec &a) { data[:] = a.data[:]; return *this; }
     const lmp_intel_an_fvec operator +(const lmp_intel_an_fvec &b) const {
-        lmp_intel_an_fvec ret = *this; 
-        ret.data[:] += b.data[:]; 
+        lmp_intel_an_fvec ret = *this;
+        ret.data[:] += b.data[:];
         return ret;
     }
     const lmp_intel_an_fvec operator -(const lmp_intel_an_fvec &b) const {
-        lmp_intel_an_fvec ret = *this; 
-        ret.data[:] -= b.data[:]; 
+        lmp_intel_an_fvec ret = *this;
+        ret.data[:] -= b.data[:];
         return ret;
     }
     const lmp_intel_an_fvec operator *(const lmp_intel_an_fvec &b) const {
-        lmp_intel_an_fvec ret = *this; 
-        ret.data[:] *= b.data[:]; 
+        lmp_intel_an_fvec ret = *this;
+        ret.data[:] *= b.data[:];
         return ret;
     }
     const lmp_intel_an_fvec operator /(const lmp_intel_an_fvec &b) const {
-        lmp_intel_an_fvec ret = *this; 
-        ret.data[:] /= b.data[:]; 
+        lmp_intel_an_fvec ret = *this;
+        ret.data[:] /= b.data[:];
         return ret;
     }
     lmp_intel_an_fvec& operator +=(const lmp_intel_an_fvec &b) {
@@ -103,18 +103,18 @@
     explicit lmp_intel_an_ivec(int i) { data[:] = i; }
     explicit lmp_intel_an_ivec(const int * a) { data[:] = a[0:VL]; }
     const lmp_intel_an_ivec operator &(const lmp_intel_an_ivec &b) {
-        lmp_intel_an_ivec ret = *this; 
-        ret.data[:] &= b.data[:]; 
+        lmp_intel_an_ivec ret = *this;
+        ret.data[:] &= b.data[:];
         return ret;
     }
     const lmp_intel_an_ivec operator |(const lmp_intel_an_ivec &b) {
-        lmp_intel_an_ivec ret = *this; 
-        ret.data[:] |= b.data[:]; 
+        lmp_intel_an_ivec ret = *this;
+        ret.data[:] |= b.data[:];
         return ret;
     }
     const lmp_intel_an_ivec operator +(const lmp_intel_an_ivec &b) {
-        lmp_intel_an_ivec ret = *this; 
-        ret.data[:] += b.data[:]; 
+        lmp_intel_an_ivec ret = *this;
+        ret.data[:] += b.data[:];
         return ret;
     }
 };
@@ -171,13 +171,13 @@
 
 // This is used in the selection logic
 template<CalculationMode mode>
-struct vector_traits { 
-    static const bool support_integer_and_gather_ops = true; 
+struct vector_traits {
+    static const bool support_integer_and_gather_ops = true;
 };
 
 template<>
-struct vector_traits<AVX> { 
-    static const bool support_integer_and_gather_ops = false; 
+struct vector_traits<AVX> {
+    static const bool support_integer_and_gather_ops = false;
 };
 
 // This is the base template for all the different architectures
@@ -198,10 +198,10 @@
   }
   explicit ivec32x16(int i) { vec = _mm512_set1_epi32(i); }
   operator __m512i() const { return vec; }
-  friend ivec32x16 operator &(const ivec32x16 &a, const ivec32x16 &b) { 
+  friend ivec32x16 operator &(const ivec32x16 &a, const ivec32x16 &b) {
     return _mm512_and_epi32(a, b);
   }
-  friend ivec32x16 operator |(const ivec32x16 &a, const ivec32x16 &b) { 
+  friend ivec32x16 operator |(const ivec32x16 &a, const ivec32x16 &b) {
     return _mm512_or_epi32(a, b);
   }
   friend ivec32x16 operator +(const ivec32x16 &a, const ivec32x16 &b) {
@@ -326,7 +326,7 @@
       *z = gather<1>(*z, mask, idxs, &base->z);
       *w = int_gather<1>(*w, mask, idxs, &base->w);
     }
-    static void gather_8(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
       *r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char *>(base) +  0);
       *r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char *>(base) +  8);
@@ -337,7 +337,7 @@
       *r6 = gather<4>(*r6, mask, idxs, reinterpret_cast<const char *>(base) + 48);
       *r7 = gather<4>(*r7, mask, idxs, reinterpret_cast<const char *>(base) + 56);
     }
-    static void gather_4(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
       *r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char *>(base) +  0);
       *r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char *>(base) +  8);
@@ -464,7 +464,7 @@
       *z = gather<1>(*z, mask, idxs, &base->z);
       *w = int_gather<1>(*w, mask, idxs, &base->w);
     }
-    static void gather_8(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
       *r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char *>(base) +  0);
       *r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char *>(base) +  4);
@@ -475,7 +475,7 @@
       *r6 = gather<4>(*r6, mask, idxs, reinterpret_cast<const char *>(base) + 24);
       *r7 = gather<4>(*r7, mask, idxs, reinterpret_cast<const char *>(base) + 28);
     }
-    static void gather_4(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
       *r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char *>(base) +  0);
       *r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char *>(base) +  4);
@@ -519,10 +519,10 @@
   }
   explicit ivec32x8(int i) { vec = _mm256_set1_epi32(i); }
   operator __m256i() const { return vec; }
-  friend ivec32x8 operator &(const ivec32x8 &a, const ivec32x8 &b) { 
+  friend ivec32x8 operator &(const ivec32x8 &a, const ivec32x8 &b) {
     return _mm256_castpd_si256(_mm256_and_pd(_mm256_castsi256_pd(a), _mm256_castsi256_pd(b)));
   }
-  friend ivec32x8 operator |(const ivec32x8 &a, const ivec32x8 &b) { 
+  friend ivec32x8 operator |(const ivec32x8 &a, const ivec32x8 &b) {
     return _mm256_castpd_si256(_mm256_or_pd(_mm256_castsi256_pd(a), _mm256_castsi256_pd(b)));
   }
   friend ivec32x8 operator +(const ivec32x8 &a, const ivec32x8 &b) {
@@ -545,10 +545,10 @@
   operator F64vec4() const { return _mm256_castsi256_pd(vec); }
   operator F32vec8() const { return _mm256_castsi256_ps(vec); }
   operator ivec32x8() const { return vec; }
-  friend avx_bvec operator &(const avx_bvec &a, const avx_bvec &b) { 
+  friend avx_bvec operator &(const avx_bvec &a, const avx_bvec &b) {
     return _mm256_castpd_si256(_mm256_and_pd(_mm256_castsi256_pd(a), _mm256_castsi256_pd(b)));
   }
-  friend avx_bvec operator |(const avx_bvec &a, const avx_bvec &b) { 
+  friend avx_bvec operator |(const avx_bvec &a, const avx_bvec &b) {
     return _mm256_castpd_si256(_mm256_or_pd(_mm256_castsi256_pd(a), _mm256_castsi256_pd(b)));
   }
   friend avx_bvec operator ~(const avx_bvec &a) { return _mm256_castpd_si256(_mm256_andnot_pd(_mm256_castsi256_pd(a), _mm256_castsi256_pd(avx_bvec(0xFFFFFFFF)))); }
@@ -582,8 +582,8 @@
       _mm256_store_si256(reinterpret_cast<__m256i*>(idxs), idx);
       _mm256_store_pd(reinterpret_cast<double*>(src), from);
       for (int i = 0; i < VL; i++) {
-        result[i] = mask_test_at(mask, i) 
-            ? *reinterpret_cast<const double*>(reinterpret_cast<const char*>(base) + scale * idxs[2*i]) 
+        result[i] = mask_test_at(mask, i)
+            ? *reinterpret_cast<const double*>(reinterpret_cast<const char*>(base) + scale * idxs[2*i])
             : src[i];
       }
       return _mm256_load_pd(reinterpret_cast<double*>(result));
@@ -605,18 +605,18 @@
       __m256d c1 = _mm256_permute2f128_pd(b1, b3, 0x20);
       __m256d c2 = _mm256_permute2f128_pd(b0, b2, 0x31);
       __m256d c3 = _mm256_permute2f128_pd(b1, b3, 0x31);
-      *x = blend(mask, *x, c0); 
-      *y = blend(mask, *y, c1); 
-      *z = blend(mask, *z, c2); 
+      *x = blend(mask, *x, c0);
+      *y = blend(mask, *y, c1);
+      *z = blend(mask, *z, c2);
       *w = int_blend(mask, *w, _mm256_castps_si256(_mm256_permute_ps(_mm256_castpd_ps(c3), 0xA0)));
     }
-    static void gather_8(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
       fvec a = zero(), b = zero(), c = zero(), d = zero();
       gather_4(idxs, mask, base, r0, r1, r2, r3);
       gather_4(idxs, mask, reinterpret_cast<const char*>(base) + 32, r4, r5, r6, r7);
     }
-    static void gather_4(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
       iarr i, m;
       _mm256_store_si256(reinterpret_cast<__m256i*>(i), idxs);
@@ -642,10 +642,10 @@
       __m256d c1 = _mm256_permute2f128_pd(b1, b3, 0x20);
       __m256d c2 = _mm256_permute2f128_pd(b0, b2, 0x31);
       __m256d c3 = _mm256_permute2f128_pd(b1, b3, 0x31);
-      *r0 = blend(mask, *r0, c0); 
-      *r1 = blend(mask, *r1, c1); 
-      *r2 = blend(mask, *r2, c2); 
-      *r3 = blend(mask, *r3, c3); 
+      *r0 = blend(mask, *r0, c0);
+      *r1 = blend(mask, *r1, c1);
+      *r2 = blend(mask, *r2, c2);
+      *r3 = blend(mask, *r3, c3);
     }
     static fvec blend(const bvec &mask, const fvec &a, const fvec &b) {
       return (b & mask) | (a & ~ mask);
@@ -809,8 +809,8 @@
       _mm256_store_si256(reinterpret_cast<__m256i*>(idxs), idx);
       _mm256_store_ps(reinterpret_cast<float*>(src), from);
       for (int i = 0; i < VL; i++) {
-        result[i] = mask_test_at(mask, i) 
-            ? *reinterpret_cast<const float*>(reinterpret_cast<const char*>(base) + scale * idxs[i]) 
+        result[i] = mask_test_at(mask, i)
+            ? *reinterpret_cast<const float*>(reinterpret_cast<const char*>(base) + scale * idxs[i])
             : src[i];
       }
       return _mm256_load_ps(reinterpret_cast<float*>(result));
@@ -842,18 +842,18 @@
       __m256 c1 = _mm256_shuffle_ps(b0, b2, 0xEE);
       __m256 c2 = _mm256_shuffle_ps(b1, b3, 0x44);
       __m256 c3 = _mm256_shuffle_ps(b1, b3, 0xEE);
-      *x = blend(mask, *x, c0); 
-      *y = blend(mask, *y, c1); 
-      *z = blend(mask, *z, c2); 
+      *x = blend(mask, *x, c0);
+      *y = blend(mask, *y, c1);
+      *z = blend(mask, *z, c2);
       *w = int_blend(mask, *w, _mm256_castps_si256(c3));
     }
-    static void gather_8(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
       fvec a = zero(), b = zero(), c = zero(), d = zero();
       gather_4(idxs, mask, base, r0, r1, r2, r3);
       gather_4(idxs, mask, reinterpret_cast<const char*>(base) + 16, r4, r5, r6, r7);
     }
-    static void gather_4(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
       iarr i, m;
       int_store(i, idxs);
@@ -880,10 +880,10 @@
       __m256 c1 = _mm256_shuffle_ps(b0, b2, 0xEE);
       __m256 c2 = _mm256_shuffle_ps(b1, b3, 0x44);
       __m256 c3 = _mm256_shuffle_ps(b1, b3, 0xEE);
-      *r0 = blend(mask, *r0, c0); 
-      *r1 = blend(mask, *r1, c1); 
-      *r2 = blend(mask, *r2, c2); 
-      *r3 = blend(mask, *r3, c3); 
+      *r0 = blend(mask, *r0, c0);
+      *r1 = blend(mask, *r1, c1);
+      *r2 = blend(mask, *r2, c2);
+      *r3 = blend(mask, *r3, c3);
     }
     static fvec blend(const bvec &mask, const fvec &a, const fvec &b) {
       return (b & mask) | (a & ~ mask);
@@ -961,8 +961,8 @@
       _mm256_store_si256(reinterpret_cast<__m256i*>(idxs), idx);
       _mm256_store_si256(reinterpret_cast<__m256i*>(src), from);
       for (int i = 0; i < VL; i++) {
-        result[i] = mask_test_at(mask, i) 
-            ? *reinterpret_cast<const int*>(reinterpret_cast<const char*>(base) + scale * idxs[i]) 
+        result[i] = mask_test_at(mask, i)
+            ? *reinterpret_cast<const int*>(reinterpret_cast<const char*>(base) + scale * idxs[i])
             : src[i];
       }
       return _mm256_load_si256(reinterpret_cast<__m256i*>(result));
@@ -1038,10 +1038,10 @@
   }
   explicit avx2_ivec32(int i) { vec = _mm256_set1_epi32(i); }
   operator __m256i() const { return vec; }
-  friend avx2_ivec32 operator &(const avx2_ivec32 &a, const avx2_ivec32 &b) { 
+  friend avx2_ivec32 operator &(const avx2_ivec32 &a, const avx2_ivec32 &b) {
     return _mm256_and_si256(a, b);
   }
-  friend avx2_ivec32 operator |(const avx2_ivec32 &a, const avx2_ivec32 &b) { 
+  friend avx2_ivec32 operator |(const avx2_ivec32 &a, const avx2_ivec32 &b) {
     return _mm256_or_si256(a, b);
   }
   friend avx2_ivec32 operator +(const avx2_ivec32 &a, const avx2_ivec32 &b) {
@@ -1060,14 +1060,14 @@
   operator F64vec4() const { return _mm256_castsi256_pd(vec); }
   operator F32vec8() const { return _mm256_castsi256_ps(vec); }
   operator avx2_ivec32() const { return vec; }
-  friend avx2_bvec operator &(const avx2_bvec &a, const avx2_bvec &b) { 
+  friend avx2_bvec operator &(const avx2_bvec &a, const avx2_bvec &b) {
     return _mm256_and_si256(a, b);
   }
-  friend avx2_bvec operator |(const avx2_bvec &a, const avx2_bvec &b) { 
+  friend avx2_bvec operator |(const avx2_bvec &a, const avx2_bvec &b) {
     return _mm256_or_si256(a, b);
   }
   friend avx2_bvec operator ~(const avx2_bvec &a) {
-    return _mm256_andnot_si256(a, avx2_bvec(0xFFFFFFFF)); 
+    return _mm256_andnot_si256(a, avx2_bvec(0xFFFFFFFF));
   }
   avx2_bvec& operator &=(const avx2_bvec &a) { return *this = _mm256_and_si256(vec,a); }
 };
@@ -1106,13 +1106,13 @@
       *z = _mm256_mask_i32gather_pd(*z, &base->z, _mm256_castsi256_si128(idx1), mask, 1);
       *w = _mm256_mask_i32gather_epi32(*w, &base->w, idx, mask, 1);
     }
-    static void gather_8(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
       fvec a = zero(), b = zero(), c = zero(), d = zero();
       gather_4(idxs, mask, base, r0, r1, r2, r3);
       gather_4(idxs, mask, reinterpret_cast<const char*>(base) + 32, r4, r5, r6, r7);
     }
-    static void gather_4(const ivec &idx, const bvec &mask, const void *base, 
+    static void gather_4(const ivec &idx, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
       ivec idx0 = _mm256_shuffle_epi32(idx, 0xD8); // 11011000 ->3120
       ivec idx1 = _mm256_permute4x64_epi64(idx0, 0xD8);
@@ -1253,7 +1253,7 @@
       *z = _mm256_mask_i32gather_ps(*z, reinterpret_cast<const float*>(base) + 2, idx, mask, 1);
       *w = _mm256_mask_i32gather_epi32(*w, reinterpret_cast<const int*>(base) + 3, idx, mask, 1);
     }
-    static void gather_8(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
       *r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char *>(base) +  0);
       *r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char *>(base) +  4);
@@ -1264,7 +1264,7 @@
       *r6 = gather<4>(*r6, mask, idxs, reinterpret_cast<const char *>(base) + 24);
       *r7 = gather<4>(*r7, mask, idxs, reinterpret_cast<const char *>(base) + 28);
     }
-    static void gather_4(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
       *r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char *>(base) +  0);
       *r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char *>(base) +  4);
@@ -1401,10 +1401,10 @@
   }
   explicit ivec32x4(int i) { vec = _mm_set1_epi32(i); }
   operator __m128i() const { return vec; }
-  friend ivec32x4 operator &(const ivec32x4 &a, const ivec32x4 &b) { 
+  friend ivec32x4 operator &(const ivec32x4 &a, const ivec32x4 &b) {
     return _mm_castpd_si128(_mm_and_pd(_mm_castsi128_pd(a), _mm_castsi128_pd(b)));
   }
-  friend ivec32x4 operator |(const ivec32x4 &a, const ivec32x4 &b) { 
+  friend ivec32x4 operator |(const ivec32x4 &a, const ivec32x4 &b) {
     return _mm_castpd_si128(_mm_or_pd(_mm_castsi128_pd(a), _mm_castsi128_pd(b)));
   }
   friend ivec32x4 operator +(const ivec32x4 &a, const ivec32x4 &b) {
@@ -1420,10 +1420,10 @@
   operator __m128i() const { return vec; }
   operator F64vec2() const { return _mm_castsi128_pd(vec); }
   operator ivec32x4() const { return vec; }
-  friend sse_bvecx4 operator &(const sse_bvecx4 &a, const sse_bvecx4 &b) { 
+  friend sse_bvecx4 operator &(const sse_bvecx4 &a, const sse_bvecx4 &b) {
     return _mm_castpd_si128(_mm_and_pd(_mm_castsi128_pd(a), _mm_castsi128_pd(b)));
   }
-  friend sse_bvecx4 operator |(const sse_bvecx4 &a, const sse_bvecx4 &b) { 
+  friend sse_bvecx4 operator |(const sse_bvecx4 &a, const sse_bvecx4 &b) {
     return _mm_castpd_si128(_mm_or_pd(_mm_castsi128_pd(a), _mm_castsi128_pd(b)));
   }
   friend sse_bvecx4 operator ~(const sse_bvecx4 &a) { return _mm_castpd_si128(_mm_andnot_pd(_mm_castsi128_pd(a), _mm_castsi128_pd(sse_bvecx4(0xFFFFFFFF)))); }
@@ -1477,18 +1477,18 @@
       __m128d c1 = _mm_unpackhi_pd(a0lo, a1lo);
       __m128d c2 = _mm_unpacklo_pd(a0hi, a1hi);
       __m128d c3 = _mm_unpackhi_pd(a0hi, a1hi);
-      *x = blend(mask, *x, c0); 
-      *y = blend(mask, *y, c1); 
-      *z = blend(mask, *z, c2); 
+      *x = blend(mask, *x, c0);
+      *y = blend(mask, *y, c1);
+      *z = blend(mask, *z, c2);
       *w = int_blend(mask, *w, _mm_shuffle_epi32(_mm_castpd_si128(c3), 0xA0));
     }
-    static void gather_8(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
       fvec a = zero(), b = zero(), c = zero(), d = zero();
       gather_4(idxs, mask, base, r0, r1, r2, r3);
       gather_4(idxs, mask, reinterpret_cast<const char*>(base) + 32, r4, r5, r6, r7);
     }
-    static void gather_4(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
       *r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char*>(base) +  0);
       *r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char*>(base) +  8);
@@ -1634,8 +1634,8 @@
       _mm_store_si128(reinterpret_cast<__m128i*>(idxs), idx);
       _mm_store_ps(reinterpret_cast<float*>(src), from);
       for (int i = 0; i < VL; i++) {
-        result[i] = m[i] 
-            ? *reinterpret_cast<const float*>(reinterpret_cast<const char*>(base) + scale * idxs[i]) 
+        result[i] = m[i]
+            ? *reinterpret_cast<const float*>(reinterpret_cast<const char*>(base) + scale * idxs[i])
             : src[i];
       }
       return _mm_load_ps(reinterpret_cast<float*>(result));
@@ -1647,13 +1647,13 @@
       *z = gather<1>(*z, mask, idxs, &base->z);
       *w = int_gather<1>(*w, mask, idxs, &base->w);
     }
-    static void gather_8(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
       fvec a = zero(), b = zero(), c = zero(), d = zero();
       gather_4(idxs, mask, base, r0, r1, r2, r3);
       gather_4(idxs, mask, reinterpret_cast<const char*>(base) + 16, r4, r5, r6, r7);
     }
-    static void gather_4(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
       *r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char*>(base) +  0);
       *r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char*>(base) +  4);
@@ -1816,13 +1816,13 @@
       *z = gather<1>(*z, mask, idxs, &base->z);
       *w = int_gather<1>(*w, mask, idxs, &base->w);
     }
-    static void gather_8(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
       fvec a = zero(), b = zero(), c = zero(), d = zero();
       gather_4(idxs, mask, base, r0, r1, r2, r3);
       gather_4(idxs, mask, reinterpret_cast<const char*>(base) + 4 * sizeof(fscal), r4, r5, r6, r7);
     }
-    static void gather_4(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
       *r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char*>(base) +  0 * sizeof(fscal));
       *r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char*>(base) +  1 * sizeof(fscal));
@@ -1946,13 +1946,13 @@
       *z = gather<1>(*z, mask, idxs, &base->z);
       *w = int_gather<1>(*w, mask, idxs, &base->w);
     }
-    static void gather_8(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
       fvec a = zero(), b = zero(), c = zero(), d = zero();
       gather_4(idxs, mask, base, r0, r1, r2, r3);
       gather_4(idxs, mask, reinterpret_cast<const char*>(base) + 4 * sizeof(fscal), r4, r5, r6, r7);
     }
-    static void gather_4(const ivec &idxs, const bvec &mask, const void *base, 
+    static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
         fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
       *r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char*>(base) +  0 * sizeof(fscal));
       *r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char*>(base) +  1 * sizeof(fscal));
@@ -2113,7 +2113,7 @@
 
   typedef avec_t avec;
   typedef typename HIGH::fscal aarr[BASE::VL] __attribute__((aligned(BASE::ALIGN)));
-  
+
   static avec acc_mask_add(const avec &src, const typename BASE::bvec &m, const avec &a, const typename BASE::fvec &b) {
     typename HIGH::fvec blo = BASE::cvtup_lo(b);
     typename HIGH::fvec bhi = BASE::cvtup_hi(b);
@@ -2121,7 +2121,7 @@
     BASE::mask_cvtup(m, &mlo, &mhi);
     return avec(HIGH::mask_add(src.lo, mlo, a.lo, blo), HIGH::mask_add(src.hi, mhi, a.hi, bhi));
   }
-  
+
   static typename HIGH::fscal acc_reduce_add(const avec &a) {
     return HIGH::reduce_add(a.lo + a.hi);
   }
@@ -2143,13 +2143,13 @@
 struct AccumulatorTwiceMixinNone {
   typedef vector_ops<BASE_flt_t, mic> BASE;
   typedef vector_ops<HIGH_flt_t, mic> HIGH;
- 
+
   typedef typename HIGH::fvec avec;
   typedef typename HIGH::fscal aarr[BASE::VL];
-  
+
   static avec acc_mask_add(const avec &src, const typename BASE::bvec &m, const avec &a, const typename BASE::fvec &b) {
      return HIGH::mask_add(src, m, a, static_cast<typename HIGH::fvec>(b));
-  }  
+  }
   static typename HIGH::fscal acc_reduce_add(const avec &a) {
     return HIGH::reduce_add(a);
   }
diff -Naur lammps-19May17/src/USER-INTEL/intel_preprocess.h lammps-20Jun17/src/USER-INTEL/intel_preprocess.h
--- lammps-19May17/src/USER-INTEL/intel_preprocess.h	2016-12-13 17:00:20.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/intel_preprocess.h	2017-06-20 07:46:34.290563000 -0600
@@ -17,6 +17,9 @@
 
 #ifdef __INTEL_COMPILER
 #define LMP_SIMD_COMPILER
+#if (__INTEL_COMPILER_BUILD_DATE > 20160720)
+#define LMP_INTEL_USE_SIMDOFF
+#endif
 #endif
 
 #ifdef __INTEL_OFFLOAD
@@ -65,7 +68,10 @@
 #define INTEL_MAX_STENCIL 256
 // INTEL_MAX_STENCIL * sqrt(INTEL_MAX_STENCIL)
 #define INTEL_MAX_STENCIL_CHECK 4096
-#define INTEL_P3M_MAXORDER 5
+#define INTEL_P3M_MAXORDER 7
+#define INTEL_P3M_ALIGNED_MAXORDER 8
+// PRECOMPUTE VALUES IN TABLE (DOESN'T AFFECT ACCURACY)
+#define INTEL_P3M_TABLE 1
 
 #ifdef __INTEL_COMPILER
 #ifdef __AVX__
@@ -87,7 +93,12 @@
 #ifdef __MIC__
 #define INTEL_V512 1
 #define INTEL_VMASK 1
+#define INTEL_HTHREADS 4
+#endif
 #endif
+
+#ifdef __AVX512ER__
+#define INTEL_HTHREADS 4
 #endif
 
 #ifdef __AVX512CD__
@@ -96,15 +107,22 @@
 #endif
 #endif
 
+#ifdef __MIC__
+#define INTEL_COMPILE_WIDTH INTEL_MIC_VECTOR_WIDTH
+#else
+#define INTEL_COMPILE_WIDTH INTEL_VECTOR_WIDTH
+#endif
+
 #else
 
 #undef INTEL_VECTOR_WIDTH
 #define INTEL_VECTOR_WIDTH 1
+#define INTEL_COMPILE_WIDTH 1
 
 #endif
 
 #define INTEL_DATA_ALIGN 64
-#define INTEL_ONEATOM_FACTOR 2
+#define INTEL_ONEATOM_FACTOR 1
 #define INTEL_MIC_NBOR_PAD INTEL_MIC_VECTOR_WIDTH
 #define INTEL_NBOR_PAD INTEL_VECTOR_WIDTH
 #define INTEL_LB_MEAN_WEIGHT 0.1
@@ -112,104 +130,380 @@
 #define INTEL_MAX_HOST_CORE_COUNT 512
 #define INTEL_MAX_COI_CORES 36
 
-#define IP_PRE_get_stride(stride, n, datasize, torque)	\
-  {								\
-    int blength = n;						\
-    if (torque) blength *= 2;					\
-    const int bytes = blength * datasize;			\
+#ifndef INTEL_HTHREADS
+#define INTEL_HTHREADS 2
+#endif
+
+#define IP_PRE_get_stride(stride, n, datasize, torque)  \
+  {                                                             \
+    int blength = n;                                            \
+    if (torque) blength *= 2;                                   \
+    const int bytes = blength * datasize;                       \
     stride = INTEL_DATA_ALIGN - (bytes % INTEL_DATA_ALIGN);     \
-    stride = blength + stride / datasize;			\
+    stride = blength + stride / datasize;                       \
   }
 
 #if defined(_OPENMP)
 
-#define IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads) 	\
-  {								\
-    const int idelta = 1 + inum/nthreads;			\
-    ifrom = tid * idelta;					\
-    ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta;	\
+#define IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads)       \
+  {                                                             \
+    int idelta = inum/nthreads;                                 \
+    const int imod = inum % nthreads;                           \
+    ifrom = tid * idelta;                                       \
+    ito = ifrom + idelta;                                       \
+    if (tid < imod) {                                           \
+      ito+=tid+1;                                               \
+      ifrom+=tid;                                               \
+    } else {                                                    \
+      ito+=imod;                                                \
+      ifrom+=imod;                                              \
+    }                                                           \
+  }
+
+#define IP_PRE_omp_range_id(ifrom, ito, tid, inum, nthreads)    \
+  {                                                             \
+    tid = omp_get_thread_num();                                 \
+    IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads);          \
+  }
+
+#define IP_PRE_omp_stride(ifrom, ip, ito, tid, inum, nthr)      \
+  {                                                             \
+    if (nthr <= INTEL_HTHREADS) {                               \
+      ifrom = tid;                                              \
+      ito = inum;                                               \
+      ip = nthr;                                                \
+    } else if (nthr % INTEL_HTHREADS == 0) {                    \
+      int nd = nthr / INTEL_HTHREADS;                           \
+      int td = tid / INTEL_HTHREADS;                            \
+      int tm = tid % INTEL_HTHREADS;                            \
+      IP_PRE_omp_range(ifrom, ito, td, inum, nd);               \
+      ifrom += tm;                                              \
+      ip = INTEL_HTHREADS;                                      \
+    } else {                                                    \
+      IP_PRE_omp_range(ifrom, ito, tid, inum, nthr);            \
+      ip = 1;                                                   \
+    }                                                           \
   }
 
-#define IP_PRE_omp_range_id(ifrom, ito, tid, inum, nthreads)	\
-  {								\
-    tid = omp_get_thread_num();         			\
-    IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads);		\
+#define IP_PRE_omp_stride_id(ifrom, ip, ito, tid, inum, nthr)   \
+  {                                                             \
+    tid = omp_get_thread_num();                                 \
+    IP_PRE_omp_stride(ifrom, ip, ito, tid, inum, nthr);         \
   }
 
 #define IP_PRE_omp_range_align(ifrom, ito, tid, inum, nthreads, \
                              datasize)                          \
 {                                                               \
   int chunk_size = INTEL_DATA_ALIGN / datasize;                 \
-  int idelta = static_cast<int>(static_cast<float>(inum)	\
-				/chunk_size/nthreads) + 1;	\
-  idelta *= chunk_size;						\
+  int idelta = static_cast<int>(ceil(static_cast<float>(inum)   \
+                                     /chunk_size/nthreads));    \
+  idelta *= chunk_size;                                         \
   ifrom = tid*idelta;                                           \
   ito = ifrom + idelta;                                         \
   if (ito > inum) ito = inum;                                   \
 }
 
 #define IP_PRE_omp_range_id_align(ifrom, ito, tid, inum,        \
-				nthreads, datasize)		\
-  {								\
-    tid = omp_get_thread_num();         			\
+                                nthreads, datasize)             \
+  {                                                             \
+    tid = omp_get_thread_num();                                 \
     IP_PRE_omp_range_align(ifrom, ito, tid, inum, nthreads,     \
-			   datasize);				\
+                           datasize);                           \
   }
 
 #define IP_PRE_omp_range_id_vec(ifrom, ito, tid, inum,          \
-				nthreads, vecsize)		\
-  {								\
-    tid = omp_get_thread_num();         			\
-    int idelta = static_cast<int>(ceil(static_cast<float>(inum)	\
-				       /vecsize/nthreads));	\
-    idelta *= vecsize;						\
-    ifrom = tid*idelta;						\
-    ito = ifrom + idelta;					\
-    if (ito > inum) ito = inum;					\
+                                nthreads, vecsize)              \
+  {                                                             \
+    tid = omp_get_thread_num();                                 \
+    int idelta = static_cast<int>(ceil(static_cast<float>(inum) \
+                                       /vecsize/nthreads));     \
+    idelta *= vecsize;                                          \
+    ifrom = tid*idelta;                                         \
+    ito = ifrom + idelta;                                       \
+    if (ito > inum) ito = inum;                                 \
+  }
+
+#define IP_PRE_omp_stride_id_vec(ifrom, ip, ito, tid, inum,     \
+                                 nthr, vecsize)                 \
+  {                                                             \
+    tid = omp_get_thread_num();                                 \
+    if (nthr <= INTEL_HTHREADS) {                               \
+      ifrom = tid*vecsize;                                      \
+      ito = inum;                                               \
+      ip = nthr*vecsize;                                        \
+    } else if (nthr % INTEL_HTHREADS == 0) {                    \
+      int nd = nthr / INTEL_HTHREADS;                           \
+      int td = tid / INTEL_HTHREADS;                            \
+      int tm = tid % INTEL_HTHREADS;                            \
+      IP_PRE_omp_range_id_vec(ifrom, ito, td, inum, nd,         \
+        vecsize);                                               \
+      ifrom += tm * vecsize;                                    \
+      ip = INTEL_HTHREADS * vecsize;                            \
+    } else {                                                    \
+      IP_PRE_omp_range_id_vec(ifrom, ito, tid, inum, nthr,      \
+                              vecsize);                         \
+      ip = vecsize;                                             \
+    }                                                           \
   }
 
 #else
 
-#define IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads)	\
-  {								\
-    ifrom = 0;							\
-    ito = inum;						        \
+#define IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads)       \
+  {                                                             \
+    ifrom = 0;                                                  \
+    ito = inum;                                                 \
+  }
+
+#define IP_PRE_omp_range_id(ifrom, ito, tid, inum, nthreads)    \
+  {                                                             \
+    tid = 0;                                                    \
+    ifrom = 0;                                                  \
+    ito = inum;                                                 \
+  }
+
+#define IP_PRE_omp_range(ifrom, ip, ito, tid, inum, nthreads)   \
+  {                                                             \
+    ifrom = 0;                                                  \
+    ito = inum;                                                 \
+    ip = 1;                                                     \
   }
 
-#define IP_PRE_omp_range_id(ifrom, ito, tid, inum, nthreads)	\
-  {								\
-    tid = 0;							\
-    ifrom = 0;							\
-    ito = inum;							\
+#define IP_PRE_omp_stride_id(ifrom, ip, ito, tid, inum, nthr)   \
+  {                                                             \
+    tid = 0;                                                    \
+    ifrom = 0;                                                  \
+    ito = inum;                                                 \
+    ip = 1;                                                     \
   }
 
 #define IP_PRE_omp_range_align(ifrom, ito, tid, inum, nthreads, \
                              datasize)                          \
 {                                                               \
-    ifrom = 0;							\
-    ito = inum;						        \
+    ifrom = 0;                                                  \
+    ito = inum;                                                 \
 }
 
 #define IP_PRE_omp_range_id_align(ifrom, ito, tid, inum,        \
-				nthreads, datasize)		\
-{								\
-  tid = 0;							\
-  ifrom = 0;							\
-  ito = inum;							\
+                                nthreads, datasize)             \
+{                                                               \
+  tid = 0;                                                      \
+  ifrom = 0;                                                    \
+  ito = inum;                                                   \
 }
 
 #define IP_PRE_omp_range_id_vec(ifrom, ito, tid, inum,          \
-				nthreads, vecsize)		\
-  {								\
-    tid = 0;                            			\
-    int idelta = static_cast<int>(ceil(static_cast<float>(inum)	\
-				       /vecsize));         	\
-    ifrom = 0;							\
-    ito = inum;							\
+                                nthreads, vecsize)              \
+  {                                                             \
+    tid = 0;                                                    \
+    ifrom = 0;                                                  \
+    ito = inum;                                                 \
+  }
+
+#define IP_PRE_omp_range_id_vec(ifrom, ip, ito, tid, inum,      \
+                                nthreads, vecsize)              \
+  {                                                             \
+    tid = 0;                                                    \
+    ifrom = 0;                                                  \
+    ito = inum;                                                 \
+    ip = vecsize;                                               \
   }
 
 #endif
 
+#define IP_PRE_fdotr_acc_force_l5(lf, lt, minlocal, nthreads, f_start,  \
+                                  f_stride, pos, ov0, ov1, ov2,         \
+                                  ov3, ov4, ov5)                        \
+{                                                                       \
+  acc_t *f_scalar = &f_start[0].x;                                      \
+  flt_t *x_scalar = &pos[minlocal].x;                                   \
+  int f_stride4 = f_stride * 4;                                         \
+  _alignvar(acc_t ovv[INTEL_COMPILE_WIDTH],64);                         \
+  int vwidth;                                                           \
+  if (sizeof(acc_t) == sizeof(double))                                  \
+    vwidth = INTEL_COMPILE_WIDTH/2;                                     \
+  else                                                                  \
+    vwidth = INTEL_COMPILE_WIDTH;                                       \
+  if (vwidth < 4) vwidth = 4;                                           \
+  _use_simd_pragma("vector aligned")                                    \
+  _use_simd_pragma("simd")                                              \
+  for (int v = 0; v < vwidth; v++) ovv[v] = (acc_t)0.0;                 \
+  int remainder = lt % vwidth;                                          \
+  if (lf > lt) remainder = 0;                                           \
+  const int v_range = lt - remainder;                                   \
+  if (nthreads == 2) {                                                  \
+    acc_t *f_scalar2 = f_scalar + f_stride4;                            \
+    for (int n = lf; n < v_range; n += vwidth) {                        \
+      _use_simd_pragma("vector aligned")                                \
+      _use_simd_pragma("simd")                                          \
+      for (int v = 0; v < vwidth; v++) {                                \
+        f_scalar[n+v] += f_scalar2[n+v];                                \
+        ovv[v] += f_scalar[n+v] * x_scalar[n+v];                        \
+      }                                                                 \
+      ov3 += f_scalar[n+1] * x_scalar[n+0];                             \
+      ov4 += f_scalar[n+2] * x_scalar[n+0];                             \
+      ov5 += f_scalar[n+2] * x_scalar[n+1];                             \
+      if (vwidth > 4) {                                                 \
+        ov3 += f_scalar[n+5] * x_scalar[n+4];                           \
+        ov4 += f_scalar[n+6] * x_scalar[n+4];                           \
+        ov5 += f_scalar[n+6] * x_scalar[n+5];                           \
+      }                                                                 \
+      if (vwidth > 8) {                                                 \
+        ov3 += f_scalar[n+9] * x_scalar[n+8];                           \
+        ov3 += f_scalar[n+13] * x_scalar[n+12];                         \
+        ov4 += f_scalar[n+10] * x_scalar[n+8];                          \
+        ov4 += f_scalar[n+14] * x_scalar[n+12];                         \
+        ov5 += f_scalar[n+10] * x_scalar[n+9];                          \
+        ov5 += f_scalar[n+14] * x_scalar[n+13];                         \
+      }                                                                 \
+    }                                                                   \
+    _use_simd_pragma("vector aligned")                                  \
+    _use_simd_pragma("ivdep")                                           \
+    _use_simd_pragma("loop_count min(4) max(INTEL_COMPILE_WIDTH)")      \
+    for (int n = v_range; n < lt; n++)                                  \
+      f_scalar[n] += f_scalar2[n];                                      \
+  } else if (nthreads==4) {                                             \
+    acc_t *f_scalar2 = f_scalar + f_stride4;                            \
+    acc_t *f_scalar3 = f_scalar2 + f_stride4;                           \
+    acc_t *f_scalar4 = f_scalar3 + f_stride4;                           \
+    for (int n = lf; n < v_range; n += vwidth) {                        \
+      _use_simd_pragma("vector aligned")                                \
+      _use_simd_pragma("simd")                                          \
+      for (int v = 0; v < vwidth; v++) {                                \
+        f_scalar[n+v] += f_scalar2[n+v] + f_scalar3[n+v] +              \
+          f_scalar4[n+v];                                               \
+        ovv[v] += f_scalar[n+v] * x_scalar[n+v];                        \
+      }                                                                 \
+      ov3 += f_scalar[n+1] * x_scalar[n+0];                             \
+      ov4 += f_scalar[n+2] * x_scalar[n+0];                             \
+      ov5 += f_scalar[n+2] * x_scalar[n+1];                             \
+      if (vwidth > 4) {                                                 \
+        ov3 += f_scalar[n+5] * x_scalar[n+4];                           \
+        ov4 += f_scalar[n+6] * x_scalar[n+4];                           \
+        ov5 += f_scalar[n+6] * x_scalar[n+5];                           \
+      }                                                                 \
+      if (vwidth > 8) {                                                 \
+        ov3 += f_scalar[n+9] * x_scalar[n+8];                           \
+        ov3 += f_scalar[n+13] * x_scalar[n+12];                         \
+        ov4 += f_scalar[n+10] * x_scalar[n+8];                          \
+        ov4 += f_scalar[n+14] * x_scalar[n+12];                         \
+        ov5 += f_scalar[n+10] * x_scalar[n+9];                          \
+        ov5 += f_scalar[n+14] * x_scalar[n+13];                         \
+      }                                                                 \
+    }                                                                   \
+    _use_simd_pragma("vector aligned")                                  \
+    _use_simd_pragma("ivdep")                                           \
+    _use_simd_pragma("loop_count min(4) max(INTEL_COMPILE_WIDTH)")      \
+    for (int n = v_range; n < lt; n++)                                  \
+      f_scalar[n] += f_scalar2[n] + f_scalar3[n] + f_scalar4[n];        \
+  } else if (nthreads==1) {                                             \
+    for (int n = lf; n < v_range; n += vwidth) {                        \
+      _use_simd_pragma("vector aligned")                                \
+      _use_simd_pragma("simd")                                          \
+      for (int v = 0; v < vwidth; v++)                                  \
+        ovv[v] += f_scalar[n+v] * x_scalar[n+v];                        \
+      ov3 += f_scalar[n+1] * x_scalar[n+0];                             \
+      ov4 += f_scalar[n+2] * x_scalar[n+0];                             \
+      ov5 += f_scalar[n+2] * x_scalar[n+1];                             \
+      if (vwidth > 4) {                                                 \
+        ov3 += f_scalar[n+5] * x_scalar[n+4];                           \
+        ov4 += f_scalar[n+6] * x_scalar[n+4];                           \
+        ov5 += f_scalar[n+6] * x_scalar[n+5];                           \
+      }                                                                 \
+      if (vwidth > 8) {                                                 \
+        ov3 += f_scalar[n+9] * x_scalar[n+8];                           \
+        ov3 += f_scalar[n+13] * x_scalar[n+12];                         \
+        ov4 += f_scalar[n+10] * x_scalar[n+8];                          \
+        ov4 += f_scalar[n+14] * x_scalar[n+12];                         \
+        ov5 += f_scalar[n+10] * x_scalar[n+9];                          \
+        ov5 += f_scalar[n+14] * x_scalar[n+13];                         \
+      }                                                                 \
+    }                                                                   \
+  } else if (nthreads==3) {                                             \
+    acc_t *f_scalar2 = f_scalar + f_stride4;                            \
+    acc_t *f_scalar3 = f_scalar2 + f_stride4;                           \
+    for (int n = lf; n < v_range; n += vwidth) {                        \
+      _use_simd_pragma("vector aligned")                                \
+      _use_simd_pragma("simd")                                          \
+      for (int v = 0; v < vwidth; v++) {                                \
+        f_scalar[n+v] += f_scalar2[n+v] + f_scalar3[n+v];               \
+        ovv[v] += f_scalar[n+v] * x_scalar[n+v];                        \
+      }                                                                 \
+      ov3 += f_scalar[n+1] * x_scalar[n+0];                             \
+      ov4 += f_scalar[n+2] * x_scalar[n+0];                             \
+      ov5 += f_scalar[n+2] * x_scalar[n+1];                             \
+      if (vwidth > 4) {                                                 \
+        ov3 += f_scalar[n+5] * x_scalar[n+4];                           \
+        ov4 += f_scalar[n+6] * x_scalar[n+4];                           \
+        ov5 += f_scalar[n+6] * x_scalar[n+5];                           \
+      }                                                                 \
+      if (vwidth > 8) {                                                 \
+        ov3 += f_scalar[n+9] * x_scalar[n+8];                           \
+        ov3 += f_scalar[n+13] * x_scalar[n+12];                         \
+        ov4 += f_scalar[n+10] * x_scalar[n+8];                          \
+        ov4 += f_scalar[n+14] * x_scalar[n+12];                         \
+        ov5 += f_scalar[n+10] * x_scalar[n+9];                          \
+        ov5 += f_scalar[n+14] * x_scalar[n+13];                         \
+      }                                                                 \
+    }                                                                   \
+    _use_simd_pragma("vector aligned")                                  \
+    _use_simd_pragma("ivdep")                                           \
+    _use_simd_pragma("loop_count min(4) max(INTEL_COMPILE_WIDTH)")      \
+    for (int n = v_range; n < lt; n++)                                  \
+      f_scalar[n] += f_scalar2[n] + f_scalar3[n];                       \
+  }                                                                     \
+  for (int n = v_range; n < lt; n += 4) {                               \
+    _use_simd_pragma("vector aligned")                                  \
+    _use_simd_pragma("ivdep")                                           \
+    for (int v = 0; v < 4; v++)                                         \
+      ovv[v] += f_scalar[n+v] * x_scalar[n+v];                          \
+    ov3 += f_scalar[n+1] * x_scalar[n+0];                               \
+    ov4 += f_scalar[n+2] * x_scalar[n+0];                               \
+    ov5 += f_scalar[n+2] * x_scalar[n+1];                               \
+  }                                                                     \
+  ov0 += ovv[0];                                                        \
+  ov1 += ovv[1];                                                        \
+  ov2 += ovv[2];                                                        \
+  if (vwidth > 4) {                                                     \
+    ov0 += ovv[4];                                                      \
+    ov1 += ovv[5];                                                      \
+    ov2 += ovv[6];                                                      \
+  }                                                                     \
+  if (vwidth > 8) {                                                     \
+    ov0 += ovv[8] + ovv[12];                                            \
+    ov1 += ovv[9] + ovv[13];                                            \
+    ov2 += ovv[10] + ovv[14];                                           \
+  }                                                                     \
+}
+
+#define IP_PRE_fdotr_acc_force(nall, minlocal, nthreads, f_start,       \
+                               f_stride, pos, offload, vflag, ov0, ov1, \
+                               ov2, ov3, ov4, ov5)                      \
+{                                                                       \
+  int o_range = (nall - minlocal) * 4;                                  \
+  IP_PRE_omp_range_id_align(iifrom, iito, tid, o_range, nthreads,       \
+                            sizeof(acc_t));                             \
+                                                                        \
+  acc_t *f_scalar = &f_start[0].x;                                      \
+  int f_stride4 = f_stride * 4;                                         \
+  int t;                                                                \
+  if (vflag == 2) t = 4; else t = 1;                                    \
+  acc_t *f_scalar2 = f_scalar + f_stride4 * t;                          \
+  for ( ; t < nthreads; t++) {                                          \
+    _use_simd_pragma("vector aligned")                                  \
+    _use_simd_pragma("simd")                                            \
+    for (int n = iifrom; n < iito; n++)                                 \
+      f_scalar[n] += f_scalar2[n];                                      \
+    f_scalar2 += f_stride4;                                             \
+  }                                                                     \
+                                                                        \
+  if (vflag == 2) {                                                     \
+    int nt_min = MIN(4,nthreads);                                       \
+    IP_PRE_fdotr_acc_force_l5(iifrom, iito, minlocal, nt_min, f_start,  \
+                              f_stride, pos, ov0, ov1, ov2, ov3, ov4,   \
+                              ov5);                                     \
+  }                                                                     \
+}
+
 #ifdef _LMP_INTEL_OFFLOAD
 #include <sys/time.h>
 
@@ -223,120 +517,131 @@
   return time;
 }
 
-#define IP_PRE_pack_separate_buffers(fix, buffers, ago, offload,	\
-				     nlocal, nall)			\
-{									\
-    if (fix->separate_buffers() && ago != 0) {				\
-    fix->start_watch(TIME_PACK);					\
-    if (offload) {							\
-      _use_omp_pragma("omp parallel default(none) shared(buffers,nlocal,nall)")	\
-      {									\
-        int ifrom, ito, tid;						\
-	int nthreads = comm->nthreads;					\
-	IP_PRE_omp_range_id_align(ifrom, ito, tid, nlocal,		\
-				nthreads, sizeof(flt_t));		\
-	buffers->thr_pack_cop(ifrom, ito, 0);				\
-	int nghost = nall - nlocal;					\
-	if (nghost) {							\
-	  IP_PRE_omp_range_align(ifrom, ito, tid, nall - nlocal,	\
-				 nthreads, sizeof(flt_t));		\
-	  buffers->thr_pack_cop(ifrom + nlocal, ito + nlocal,		\
-				fix->offload_min_ghost() - nlocal,	\
-				ago == 1);				\
-	}								\
-      }									\
-    } else {								\
-      buffers->thr_pack_host(fix->host_min_local(), nlocal, 0);		\
-      buffers->thr_pack_host(nlocal, nall,				\
-			     fix->host_min_ghost()-nlocal);		\
-    }									\
-    fix->stop_watch(TIME_PACK);						\
-  }									\
-}
-
-#define IP_PRE_get_transfern(ago, newton, evflag, eflag, vflag, 	\
-			     buffers, offload, fix, separate_flag,	\
-			     x_size, q_size, ev_size, f_stride)		\
-{									\
-  separate_flag = 0;							\
-  if (ago == 0) {							\
-    x_size = 0;								\
-    q_size = nall;							\
-    if (offload) {							\
-      if (fix->separate_buffers()) {					\
-	if (lmp->atom->torque)						\
-	  separate_flag = 2;						\
-	else								\
-	  separate_flag = 1;						\
-      } else								\
-	separate_flag = 3;						\
-    }									\
-  } else {								\
-    x_size = nall;							\
-    q_size = 0;								\
-  }									\
-  ev_size = 0;								\
-  if (evflag) {								\
-    if (eflag) ev_size = 2;						\
-    if (vflag) ev_size = 8;						\
-  }									\
-  int f_length;								\
-  if (newton)								\
-    f_length = nall;							\
-  else									\
-    f_length = nlocal;							\
-  f_length -= minlocal;							\
-  f_stride = buffers->get_stride(f_length);				\
-}
-
-#define IP_PRE_get_buffers(offload, buffers, fix, tc, f_start,    	\
-			   ev_global)					\
-{									\
-  if (offload) {							\
-    tc = buffers->get_off_threads();					\
-    f_start = buffers->get_off_f();					\
-    ev_global = buffers->get_ev_global();				\
-  } else {								\
-    tc = comm->nthreads;						\
-    f_start = buffers->get_f();						\
-    fix->start_watch(TIME_HOST_PAIR);					\
-    ev_global = buffers->get_ev_global_host();				\
-  }									\
-}
-
-#define IP_PRE_repack_for_offload(newton, separate_flag, nlocal, nall,	\
-				  f_stride, x, q)			\
-{									\
-  if (separate_flag) {							\
-    if (separate_flag < 3) {						\
-      int all_local = nlocal;						\
-      int ghost_min = overflow[LMP_GHOST_MIN];				\
-      nlocal = overflow[LMP_LOCAL_MAX] + 1;				\
-      int nghost = overflow[LMP_GHOST_MAX] + 1 - ghost_min;		\
-      if (nghost < 0) nghost = 0;					\
-      nall = nlocal + nghost;						\
-      separate_flag--;							\
-      int flength;							\
-      if (newton) flength = nall;					\
-      else flength = nlocal;						\
-      IP_PRE_get_stride(f_stride, flength, sizeof(FORCE_T),		\
-			   separate_flag);				\
-      if (nghost) {							\
-	if (nlocal < all_local || ghost_min > all_local) {		\
-	  memmove(x + nlocal, x + ghost_min,				\
-		  (nall - nlocal) * sizeof(ATOM_T));			\
-	  if (q != 0)							\
-	    memmove((void *)(q + nlocal), (void *)(q + ghost_min),	\
-		    (nall - nlocal) * sizeof(flt_t));			\
-	}								\
-      }									\
-    }									\
-    x[nall].x = INTEL_BIGP;						\
-    x[nall].y = INTEL_BIGP;						\
-    x[nall].z = INTEL_BIGP;						\
-  }									\
+#define IP_PRE_pack_separate_buffers(fix, buffers, ago, offload,        \
+                                     nlocal, nall)                      \
+{                                                                       \
+    if (fix->separate_buffers() && ago != 0) {                          \
+    fix->start_watch(TIME_PACK);                                        \
+    if (offload) {                                                      \
+      int packthreads;                                                  \
+      if (comm->nthreads > INTEL_HTHREADS) packthreads = comm->nthreads;\
+      else packthreads = 1;                                             \
+      _use_omp_pragma("omp parallel if(packthreads > 1)")               \
+      {                                                                 \
+        int ifrom, ito, tid;                                            \
+        IP_PRE_omp_range_id_align(ifrom, ito, tid, nlocal,              \
+                                  packthreads, sizeof(flt_t));          \
+        buffers->thr_pack_cop(ifrom, ito, 0);                           \
+        int nghost = nall - nlocal;                                     \
+        if (nghost) {                                                   \
+          IP_PRE_omp_range_align(ifrom, ito, tid, nall - nlocal,        \
+                                 packthreads, sizeof(flt_t));           \
+          buffers->thr_pack_cop(ifrom + nlocal, ito + nlocal,           \
+                                fix->offload_min_ghost() - nlocal,      \
+                                ago == 1);                              \
+        }                                                               \
+      }                                                                 \
+    } else {                                                            \
+      buffers->thr_pack_host(fix->host_min_local(), nlocal, 0);         \
+      buffers->thr_pack_host(nlocal, nall,                              \
+                             fix->host_min_ghost()-nlocal);             \
+    }                                                                   \
+    fix->stop_watch(TIME_PACK);                                         \
+  }                                                                     \
+}
+
+#define IP_PRE_get_transfern(ago, newton, eflag, vflag,                 \
+                             buffers, offload, fix, separate_flag,      \
+                             x_size, q_size, ev_size, f_stride)         \
+{                                                                       \
+  separate_flag = 0;                                                    \
+  if (ago == 0) {                                                       \
+    x_size = 0;                                                         \
+    q_size = nall;                                                      \
+    if (offload) {                                                      \
+      if (fix->separate_buffers()) {                                    \
+        if (lmp->atom->torque)                                          \
+          separate_flag = 2;                                            \
+        else                                                            \
+          separate_flag = 1;                                            \
+      } else                                                            \
+        separate_flag = 3;                                              \
+    }                                                                   \
+  } else {                                                              \
+    x_size = nall;                                                      \
+    q_size = 0;                                                         \
+  }                                                                     \
+  ev_size = 0;                                                          \
+  if (eflag) ev_size = 2;                                               \
+  if (vflag) ev_size = 8;                                               \
+  if (newton)                                                           \
+    f_stride = buffers->get_stride(nall);                               \
+  else                                                                  \
+    f_stride = buffers->get_stride(inum);                               \
 }
 
+#define IP_PRE_get_buffers(offload, buffers, fix, tc, f_start,          \
+                           ev_global)                                   \
+{                                                                       \
+  if (offload) {                                                        \
+    tc = buffers->get_off_threads();                                    \
+    f_start = buffers->get_off_f();                                     \
+    ev_global = buffers->get_ev_global();                               \
+  } else {                                                              \
+    tc = comm->nthreads;                                                \
+    f_start = buffers->get_f();                                         \
+    fix->start_watch(TIME_HOST_PAIR);                                   \
+    ev_global = buffers->get_ev_global_host();                          \
+  }                                                                     \
+}
+
+#define IP_PRE_repack_for_offload(newton, separate_flag, nlocal, nall,  \
+                                  f_stride, x, q)                       \
+{                                                                       \
+  if (separate_flag) {                                                  \
+    if (separate_flag < 3) {                                            \
+      int all_local = nlocal;                                           \
+      int ghost_min = overflow[LMP_GHOST_MIN];                          \
+      nlocal = overflow[LMP_LOCAL_MAX] + 1;                             \
+      int nghost = overflow[LMP_GHOST_MAX] + 1 - ghost_min;             \
+      if (nghost < 0) nghost = 0;                                       \
+      nall = nlocal + nghost;                                           \
+      separate_flag--;                                                  \
+      int flength;                                                      \
+      if (newton) flength = nall;                                       \
+      else flength = nlocal;                                            \
+      IP_PRE_get_stride(f_stride, flength, sizeof(FORCE_T),             \
+                           separate_flag);                              \
+      if (nghost) {                                                     \
+        if (nlocal < all_local || ghost_min > all_local) {              \
+          memmove(x + nlocal, x + ghost_min,                            \
+                  (nall - nlocal) * sizeof(ATOM_T));                    \
+          if (q != 0)                                                   \
+            memmove((void *)(q + nlocal), (void *)(q + ghost_min),      \
+                    (nall - nlocal) * sizeof(flt_t));                   \
+        }                                                               \
+      }                                                                 \
+    }                                                                   \
+    x[nall].x = INTEL_BIGP;                                             \
+    x[nall].y = INTEL_BIGP;                                             \
+    x[nall].z = INTEL_BIGP;                                             \
+  }                                                                     \
+}
+
+#define IP_PRE_fdotr_reduce_omp(newton, nall, minlocal, nthreads,       \
+                                f_start, f_stride, x, offload, vflag,   \
+                                ov0, ov1, ov2, ov3, ov4, ov5)           \
+{                                                                       \
+  if (newton) {                                                         \
+    _use_omp_pragma("omp barrier");                                     \
+    IP_PRE_fdotr_acc_force(nall, minlocal, nthreads, f_start,           \
+                           f_stride, x, offload, vflag, ov0, ov1, ov2,  \
+                           ov3, ov4, ov5);                              \
+  }                                                                     \
+}
+
+#define IP_PRE_fdotr_reduce(newton, nall, nthreads, f_stride, vflag,    \
+                            ov0, ov1, ov2, ov3, ov4, ov5)
 
 #else
 
@@ -344,265 +649,242 @@
 #define IP_PRE_pack_separate_buffers(fix, buffers, ago, offload,        \
                                      nlocal, nall)
 
-#define IP_PRE_get_transfern(ago, newton, evflag, eflag, vflag, 	\
-			     buffers, offload, fix, separate_flag,	\
-			     x_size, q_size, ev_size, f_stride)		\
+#define IP_PRE_get_transfern(ago, newton, eflag, vflag,                 \
+                             buffers, offload, fix, separate_flag,      \
+                             x_size, q_size, ev_size, f_stride)         \
 {                                                                       \
-  separate_flag = 0;							\
+  separate_flag = 0;                                                    \
   int f_length;                                                         \
   if (newton)                                                           \
     f_length = nall;                                                    \
   else                                                                  \
     f_length = nlocal;                                                  \
-  f_stride = buffers->get_stride(f_length);				\
+  f_stride = buffers->get_stride(f_length);                             \
 }
 
-#define IP_PRE_get_buffers(offload, buffers, fix, tc, f_start,    	\
-			   ev_global)					\
-{									\
-  tc = comm->nthreads;							\
-  f_start = buffers->get_f();						\
-  fix->start_watch(TIME_HOST_PAIR);					\
-  ev_global = buffers->get_ev_global_host();				\
+#define IP_PRE_get_buffers(offload, buffers, fix, tc, f_start,          \
+                           ev_global)                                   \
+{                                                                       \
+  tc = comm->nthreads;                                                  \
+  f_start = buffers->get_f();                                           \
+  fix->start_watch(TIME_HOST_PAIR);                                     \
+  ev_global = buffers->get_ev_global_host();                            \
 }
 
-#define IP_PRE_repack_for_offload(newton, separate_flag, nlocal, nall,	\
-				  f_stride, x, q)
+#define IP_PRE_repack_for_offload(newton, separate_flag, nlocal, nall,  \
+                                  f_stride, x, q)
+
+#define IP_PRE_fdotr_reduce_omp(newton, nall, minlocal, nthreads,       \
+                                f_start, f_stride, x, offload, vflag,   \
+                                ov0, ov1, ov2, ov3, ov4, ov5)           \
+{                                                                       \
+  if (newton) {                                                         \
+    if (vflag == 2 && nthreads > INTEL_HTHREADS) {                      \
+      _use_omp_pragma("omp barrier");                                   \
+      buffers->fdotr_reduce(nall, nthreads, f_stride, ov0, ov1, ov2,    \
+                            ov3, ov4, ov5);                             \
+    }                                                                   \
+  }                                                                     \
+}
 
+#define IP_PRE_fdotr_reduce(newton, nall, nthreads, f_stride, vflag,    \
+                            ov0, ov1, ov2, ov3, ov4, ov5)               \
+{                                                                       \
+  if (newton) {                                                         \
+    if (vflag == 2 && nthreads <= INTEL_HTHREADS) {                     \
+      int lt = nall * 4;                                                \
+      buffers->fdotr_reduce_l5(0, lt, nthreads, f_stride, ov0, ov1,     \
+                               ov2, ov3, ov4, ov5);                     \
+    }                                                                   \
+  }                                                                     \
+}
 
 #endif
 
-#define IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair, delx, dely, delz)    \
+#define IP_PRE_ev_tally_nbor(vflag, fpair, delx, dely, delz)            \
+{                                                                       \
+  if (vflag == 1) {                                                     \
+    sv0 += delx * delx * fpair;                                         \
+    sv1 += dely * dely * fpair;                                         \
+    sv2 += delz * delz * fpair;                                         \
+    sv3 += delx * dely * fpair;                                         \
+    sv4 += delx * delz * fpair;                                         \
+    sv5 += dely * delz * fpair;                                         \
+  }                                                                     \
+}
+
+#define IP_PRE_ev_tally_nborv(vflag, dx, dy, dz, fpx, fpy, fpz)         \
 {                                                                       \
   if (vflag == 1) {                                                     \
-    sv0 += ev_pre * delx * delx * fpair;                                \
-    sv1 += ev_pre * dely * dely * fpair;                                \
-    sv2 += ev_pre * delz * delz * fpair;                                \
-    sv3 += ev_pre * delx * dely * fpair;                                \
-    sv4 += ev_pre * delx * delz * fpair;                                \
-    sv5 += ev_pre * dely * delz * fpair;                                \
+    sv0 += dx * fpx;                                                    \
+    sv1 += dy * fpy;                                                    \
+    sv2 += dz * fpz;                                                    \
+    sv3 += dx * fpy;                                                    \
+    sv4 += dx * fpz;                                                    \
+    sv5 += dy * fpz;                                                    \
   }                                                                     \
 }
 
-#define IP_PRE_ev_tally_nbor3(vflag, fj, fk, delx, dely, delz, delr2)	\
+#define IP_PRE_ev_tally_nbor3(vflag, fj, fk, delx, dely, delz, delr2)   \
 {                                                                       \
   if (vflag == 1) {                                                     \
     sv0 += delx * fj[0] + delr2[0] * fk[0];                             \
-    sv1 += dely * fj[1] + delr2[1] * fk[1];				\
-    sv2 += delz * fj[2] + delr2[2] * fk[2];				\
-    sv3 += delx * fj[1] + delr2[0] * fk[1];				\
-    sv4 += delx * fj[2] + delr2[0] * fk[2];				\
-    sv5 += dely * fj[2] + delr2[1] * fk[2];				\
+    sv1 += dely * fj[1] + delr2[1] * fk[1];                             \
+    sv2 += delz * fj[2] + delr2[2] * fk[2];                             \
+    sv3 += delx * fj[1] + delr2[0] * fk[1];                             \
+    sv4 += delx * fj[2] + delr2[0] * fk[2];                             \
+    sv5 += dely * fj[2] + delr2[1] * fk[2];                             \
   }                                                                     \
 }
 
 #define IP_PRE_ev_tally_nbor3v(vflag, fj0, fj1, fj2, delx, dely, delz)  \
 {                                                                       \
   if (vflag == 1) {                                                     \
-    sv0 += delx * fj0;							\
-    sv1 += dely * fj1;							\
-    sv2 += delz * fj2;							\
-    sv3 += delx * fj1;							\
-    sv4 += delx * fj2;							\
-    sv5 += dely * fj2;							\
-  }                                                                     \
-}
-
-#define IP_PRE_ev_tally_bond(eflag, eatom, vflag, ebond, i1, i2, fbond,	\
-			     delx, dely, delz, obond, force, newton,	\
-			     nlocal, ov0, ov1, ov2, ov3, ov4, ov5)	\
-{                                                                       \
-  flt_t ev_pre;								\
-  if (newton) ev_pre = (flt_t)1.0;					\
-  else {								\
-    ev_pre = (flt_t)0.0;						\
-    if (i1 < nlocal) ev_pre += (flt_t)0.5;				\
-    if (i2 < nlocal) ev_pre += (flt_t)0.5;				\
-  }									\
-									\
-  if (eflag) {								\
-    oebond += ev_pre * ebond;						\
-    if (eatom) {							\
-      flt_t halfeng = ebond * (flt_t)0.5;				\
-      if (newton || i1 < nlocal) f[i1].w += halfeng;			\
-      if (newton || i2 < nlocal) f[i2].w += halfeng;			\
-    }									\
-  }									\
-									\
-  if (vflag) {								\
-    ov0 += ev_pre * (delx * delx * fbond);				\
-    ov1 += ev_pre * (dely * dely * fbond);				\
-    ov2 += ev_pre * (delz * delz * fbond);				\
-    ov3 += ev_pre * (delx * dely * fbond);				\
-    ov4 += ev_pre * (delx * delz * fbond);				\
-    ov5 += ev_pre * (dely * delz * fbond);				\
-  }                                                                     \
-}
-
-#define IP_PRE_ev_tally_angle(eflag, eatom, vflag, eangle, i1, i2, i3, 	\
-			      f1x, f1y, f1z, f3x, f3y, f3z, delx1,	\
-			      dely1, delz1, delx2, dely2, delz2,	\
-			      oeangle, force, newton, nlocal, ov0, ov1, \
-			      ov2, ov3, ov4, ov5)			\
-{                                                                       \
-  flt_t ev_pre;								\
-  if (newton) ev_pre = (flt_t)1.0;					\
-  else {								\
-    ev_pre = (flt_t)0.0;						\
-    if (i1 < nlocal) ev_pre += (flt_t)0.3333333333333333;		\
-    if (i2 < nlocal) ev_pre += (flt_t)0.3333333333333333;		\
-    if (i3 < nlocal) ev_pre += (flt_t)0.3333333333333333;		\
-  }									\
-									\
-  if (eflag) {								\
-    oeangle += ev_pre * eangle;						\
-    if (eatom) {							\
-      flt_t thirdeng = eangle * (flt_t)0.3333333333333333;		\
-      if (newton || i1 < nlocal) f[i1].w += thirdeng;			\
-      if (newton || i2 < nlocal) f[i2].w += thirdeng;			\
-      if (newton || i3 < nlocal) f[i3].w += thirdeng;			\
-    }									\
-  }									\
-									\
-  if (vflag) {								\
-    ov0 += ev_pre * (delx1 * f1x + delx2 * f3x);			\
-    ov1 += ev_pre * (dely1 * f1y + dely2 * f3y);			\
-    ov2 += ev_pre * (delz1 * f1z + delz2 * f3z);			\
-    ov3 += ev_pre * (delx1 * f1y + delx2 * f3y);			\
-    ov4 += ev_pre * (delx1 * f1z + delx2 * f3z);			\
-    ov5 += ev_pre * (dely1 * f1z + dely2 * f3z);			\
-  }                                                                     \
-}
-
-#define IP_PRE_ev_tally_dihed(eflag, eatom, vflag, deng, i1, i2, i3, i4,\
-			      f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y,	\
-			      f4z, vb1x, vb1y, vb1z, vb2x, vb2y, vb2z,	\
-			      vb3x, vb3y, vb3z,oedihedral, force,	\
-			      newton, nlocal, ov0, ov1, ov2, ov3, ov4,  \
-			      ov5)					\
-{                                                                       \
-  flt_t ev_pre;								\
-  if (newton) ev_pre = (flt_t)1.0;					\
-  else {								\
-    ev_pre = (flt_t)0.0;						\
-    if (i1 < nlocal) ev_pre += (flt_t)0.25;				\
-    if (i2 < nlocal) ev_pre += (flt_t)0.25;				\
-    if (i3 < nlocal) ev_pre += (flt_t)0.25;				\
-    if (i4 < nlocal) ev_pre += (flt_t)0.25;				\
-  }									\
-									\
-  if (eflag) {								\
-    oedihedral += ev_pre * deng;					\
-    if (eatom) {							\
-      flt_t qdeng = deng * (flt_t)0.25;					\
-      if (newton || i1 < nlocal) f[i1].w += qdeng;			\
-      if (newton || i2 < nlocal) f[i2].w += qdeng;			\
-      if (newton || i3 < nlocal) f[i3].w += qdeng;			\
-      if (newton || i4 < nlocal) f[i4].w += qdeng;			\
-    }									\
-  }									\
-									\
-  if (vflag) {								\
-    ov0 += ev_pre * (vb1x*f1x + vb2x*f3x + (vb3x+vb2x)*f4x);		\
-    ov1 += ev_pre * (vb1y*f1y + vb2y*f3y + (vb3y+vb2y)*f4y);		\
-    ov2 += ev_pre * (vb1z*f1z + vb2z*f3z + (vb3z+vb2z)*f4z);		\
-    ov3 += ev_pre * (vb1x*f1y + vb2x*f3y + (vb3x+vb2x)*f4y);		\
-    ov4 += ev_pre * (vb1x*f1z + vb2x*f3z + (vb3x+vb2x)*f4z);		\
-    ov5 += ev_pre * (vb1y*f1z + vb2y*f3z + (vb3y+vb2y)*f4z);		\
-  }                                                                     \
-}
-
-#define IP_PRE_ev_tally_atom(evflag, eflag, vflag, f, fwtmp)    	\
-{									\
-  if (evflag) {								\
-    if (eflag) {							\
-      f[i].w += fwtmp;							\
-      oevdwl += sevdwl;							\
-    }									\
-    if (vflag == 1) {							\
-      ov0 += sv0;							\
-      ov1 += sv1;							\
-      ov2 += sv2;							\
-      ov3 += sv3;							\
-      ov4 += sv4;							\
-      ov5 += sv5;							\
-    }									\
-  }									\
-}
-
-#define IP_PRE_ev_tally_atomq(evflag, eflag, vflag, f, fwtmp)    	\
-{									\
-  if (evflag) {								\
-    if (eflag) {							\
-      f[i].w += fwtmp;							\
-      oevdwl += sevdwl;							\
-      oecoul += secoul;							\
-    }									\
-    if (vflag == 1) {							\
-      ov0 += sv0;							\
-      ov1 += sv1;							\
-      ov2 += sv2;							\
-      ov3 += sv3;							\
-      ov4 += sv4;							\
-      ov5 += sv5;							\
-    }									\
-  }									\
-}
-
-#define IP_PRE_fdotr_acc_force(newton, evflag, eflag, vflag, eatom,	\
-			       nall, nlocal, minlocal, nthreads,	\
-			       f_start, f_stride, x, offload)		\
-{									\
-  int o_range;								\
-  if (newton)								\
-    o_range = nall;							\
-  else									\
-    o_range = nlocal;							\
-  if (offload == 0) o_range -= minlocal;				\
-    IP_PRE_omp_range_align(iifrom, iito, tid, o_range, nthreads,	\
-			 sizeof(acc_t));				\
-									\
-  int t_off = f_stride;						        \
-  if (eflag && eatom) {							\
-    for (int t = 1; t < nthreads; t++) {				\
-      _use_simd_pragma("vector nontemporal")				\
-      _use_simd_pragma("novector")					\
-      for (int n = iifrom; n < iito; n++) {				\
-        f_start[n].x += f_start[n + t_off].x;				\
-        f_start[n].y += f_start[n + t_off].y;				\
-	f_start[n].z += f_start[n + t_off].z;				\
-	f_start[n].w += f_start[n + t_off].w;				\
-      }									\
-      t_off += f_stride;						\
-    }									\
-  } else {								\
-    for (int t = 1; t < nthreads; t++) {				\
-      _use_simd_pragma("vector nontemporal")  				\
-      _use_simd_pragma("novector")					\
-      for (int n = iifrom; n < iito; n++) {                             \
-	f_start[n].x += f_start[n + t_off].x;                  	        \
-        f_start[n].y += f_start[n + t_off].y;				\
-        f_start[n].z += f_start[n + t_off].z;				\
-      }									\
-      t_off += f_stride;						\
-    }									\
-  }									\
-									\
-  if (evflag) {								\
-    if (vflag == 2) {							\
-      const ATOM_T * _noalias const xo = x + minlocal;			\
-      _use_simd_pragma("vector nontemporal")   				\
-      _use_simd_pragma("novector")					\
-      for (int n = iifrom; n < iito; n++) {				\
-	ov0 += f_start[n].x * xo[n].x;					\
-	ov1 += f_start[n].y * xo[n].y;					\
-	ov2 += f_start[n].z * xo[n].z;					\
-	ov3 += f_start[n].y * xo[n].x;					\
-	ov4 += f_start[n].z * xo[n].x;					\
-	ov5 += f_start[n].z * xo[n].y;					\
-      }									\
-    }									\
-  }									\
+    sv0 += delx * fj0;                                                  \
+    sv1 += dely * fj1;                                                  \
+    sv2 += delz * fj2;                                                  \
+    sv3 += delx * fj1;                                                  \
+    sv4 += delx * fj2;                                                  \
+    sv5 += dely * fj2;                                                  \
+  }                                                                     \
+}
+
+#define IP_PRE_ev_tally_bond(eflag, VFLAG, eatom, vflag, ebond, i1, i2, \
+                             fbond, delx, dely, delz, obond, force,     \
+                             newton, nlocal, ov0, ov1, ov2, ov3, ov4,   \
+                             ov5)                                       \
+{                                                                       \
+  flt_t ev_pre;                                                         \
+  if (newton) ev_pre = (flt_t)1.0;                                      \
+  else {                                                                \
+    ev_pre = (flt_t)0.0;                                                \
+    if (i1 < nlocal) ev_pre += (flt_t)0.5;                              \
+    if (i2 < nlocal) ev_pre += (flt_t)0.5;                              \
+  }                                                                     \
+                                                                        \
+  if (eflag) {                                                          \
+    obond += ev_pre * ebond;                                            \
+    if (eatom) {                                                        \
+      flt_t halfeng = ebond * (flt_t)0.5;                               \
+      if (newton || i1 < nlocal) f[i1].w += halfeng;                    \
+      if (newton || i2 < nlocal) f[i2].w += halfeng;                    \
+    }                                                                   \
+  }                                                                     \
+                                                                        \
+  if (VFLAG && vflag) {                                                 \
+    ov0 += ev_pre * (delx * delx * fbond);                              \
+    ov1 += ev_pre * (dely * dely * fbond);                              \
+    ov2 += ev_pre * (delz * delz * fbond);                              \
+    ov3 += ev_pre * (delx * dely * fbond);                              \
+    ov4 += ev_pre * (delx * delz * fbond);                              \
+    ov5 += ev_pre * (dely * delz * fbond);                              \
+  }                                                                     \
+}
+
+#define IP_PRE_ev_tally_angle(eflag, VFLAG, eatom, vflag, eangle, i1,   \
+                              i2, i3, f1x, f1y, f1z, f3x, f3y, f3z,     \
+                              delx1, dely1, delz1, delx2, dely2, delz2, \
+                              oeangle, force, newton, nlocal, ov0, ov1, \
+                              ov2, ov3, ov4, ov5)                       \
+{                                                                       \
+  flt_t ev_pre;                                                         \
+  if (newton) ev_pre = (flt_t)1.0;                                      \
+  else {                                                                \
+    ev_pre = (flt_t)0.0;                                                \
+    if (i1 < nlocal) ev_pre += (flt_t)0.3333333333333333;               \
+    if (i2 < nlocal) ev_pre += (flt_t)0.3333333333333333;               \
+    if (i3 < nlocal) ev_pre += (flt_t)0.3333333333333333;               \
+  }                                                                     \
+                                                                        \
+  if (eflag) {                                                          \
+    oeangle += ev_pre * eangle;                                         \
+    if (eatom) {                                                        \
+      flt_t thirdeng = eangle * (flt_t)0.3333333333333333;              \
+      if (newton || i1 < nlocal) f[i1].w += thirdeng;                   \
+      if (newton || i2 < nlocal) f[i2].w += thirdeng;                   \
+      if (newton || i3 < nlocal) f[i3].w += thirdeng;                   \
+    }                                                                   \
+  }                                                                     \
+                                                                        \
+  if (VFLAG && vflag) {                                                 \
+    ov0 += ev_pre * (delx1 * f1x + delx2 * f3x);                        \
+    ov1 += ev_pre * (dely1 * f1y + dely2 * f3y);                        \
+    ov2 += ev_pre * (delz1 * f1z + delz2 * f3z);                        \
+    ov3 += ev_pre * (delx1 * f1y + delx2 * f3y);                        \
+    ov4 += ev_pre * (delx1 * f1z + delx2 * f3z);                        \
+    ov5 += ev_pre * (dely1 * f1z + dely2 * f3z);                        \
+  }                                                                     \
+}
+
+#define IP_PRE_ev_tally_dihed(eflag, VFLAG, eatom, vflag, deng, i1, i2, \
+                              i3, i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x,\
+                              f4y, f4z, vb1x, vb1y, vb1z, vb2x, vb2y,   \
+                              vb2z, vb3x, vb3y, vb3z, oedihedral, force,\
+                              newton, nlocal, ov0, ov1, ov2, ov3, ov4,  \
+                              ov5)                                      \
+{                                                                       \
+  flt_t ev_pre;                                                         \
+  if (newton) ev_pre = (flt_t)1.0;                                      \
+  else {                                                                \
+    ev_pre = (flt_t)0.0;                                                \
+    if (i1 < nlocal) ev_pre += (flt_t)0.25;                             \
+    if (i2 < nlocal) ev_pre += (flt_t)0.25;                             \
+    if (i3 < nlocal) ev_pre += (flt_t)0.25;                             \
+    if (i4 < nlocal) ev_pre += (flt_t)0.25;                             \
+  }                                                                     \
+                                                                        \
+  if (eflag) {                                                          \
+    oedihedral += ev_pre * deng;                                        \
+    if (eatom) {                                                        \
+      flt_t qdeng = deng * (flt_t)0.25;                                 \
+      if (newton || i1 < nlocal) f[i1].w += qdeng;                      \
+      if (newton || i2 < nlocal) f[i2].w += qdeng;                      \
+      if (newton || i3 < nlocal) f[i3].w += qdeng;                      \
+      if (newton || i4 < nlocal) f[i4].w += qdeng;                      \
+    }                                                                   \
+  }                                                                     \
+                                                                        \
+  if (VFLAG && vflag) {                                                 \
+    ov0 += ev_pre * (vb1x*f1x + vb2x*f3x + (vb3x+vb2x)*f4x);            \
+    ov1 += ev_pre * (vb1y*f1y + vb2y*f3y + (vb3y+vb2y)*f4y);            \
+    ov2 += ev_pre * (vb1z*f1z + vb2z*f3z + (vb3z+vb2z)*f4z);            \
+    ov3 += ev_pre * (vb1x*f1y + vb2x*f3y + (vb3x+vb2x)*f4y);            \
+    ov4 += ev_pre * (vb1x*f1z + vb2x*f3z + (vb3x+vb2x)*f4z);            \
+    ov5 += ev_pre * (vb1y*f1z + vb2y*f3z + (vb3y+vb2y)*f4z);            \
+  }                                                                     \
+}
+
+#define IP_PRE_ev_tally_atom(newton, eflag, vflag, f, fwtmp)            \
+{                                                                       \
+  if (eflag) {                                                          \
+    f[i].w += fwtmp;                                                    \
+    oevdwl += sevdwl;                                                   \
+  }                                                                     \
+  if (newton == 0 && vflag == 1) {                                      \
+    ov0 += sv0;                                                         \
+    ov1 += sv1;                                                         \
+    ov2 += sv2;                                                         \
+    ov3 += sv3;                                                         \
+    ov4 += sv4;                                                         \
+    ov5 += sv5;                                                         \
+  }                                                                     \
+}
+
+#define IP_PRE_ev_tally_atomq(newton, eflag, vflag, f, fwtmp)           \
+{                                                                       \
+  if (eflag) {                                                          \
+    f[i].w += fwtmp;                                                    \
+    oevdwl += sevdwl;                                                   \
+    oecoul += secoul;                                                   \
+  }                                                                     \
+  if (newton == 0 && vflag == 1) {                                      \
+    ov0 += sv0;                                                         \
+    ov1 += sv1;                                                         \
+    ov2 += sv2;                                                         \
+    ov3 += sv3;                                                         \
+    ov4 += sv4;                                                         \
+    ov5 += sv5;                                                         \
+  }                                                                     \
 }
 
 }
diff -Naur lammps-19May17/src/USER-INTEL/intel_simd.h lammps-20Jun17/src/USER-INTEL/intel_simd.h
--- lammps-19May17/src/USER-INTEL/intel_simd.h	2016-07-01 17:23:56.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/intel_simd.h	2017-06-20 07:46:34.290563000 -0600
@@ -42,25 +42,25 @@
   struct SIMD_int {
     __m512i v;
     SIMD_int() {}
-    SIMD_int(const __m512i in) : v(in) {} 
+    SIMD_int(const __m512i in) : v(in) {}
     operator __m512i() const { return v;}
   };
 
   struct SIMD_float {
     __m512 v;
     SIMD_float() {}
-    SIMD_float(const __m512 in) : v(in) {} 
+    SIMD_float(const __m512 in) : v(in) {}
     operator __m512() const { return v;}
   };
 
   struct SIMD_double {
     __m512d v;
     SIMD_double() {}
-    SIMD_double(const __m512d in) : v(in) {} 
+    SIMD_double(const __m512d in) : v(in) {}
     operator __m512d() const { return v;}
   };
 
-  template<class flt_t> 
+  template<class flt_t>
   class SIMD_type {
   };
 
@@ -92,20 +92,20 @@
 
   // ------- Set Operations
 
-  inline SIMD_int SIMD_set(const int l0, const int l1, const int l2, 
-			   const int l3, const int l4, const int l5,
-			   const int l6, const int l7, const int l8,
-			   const int l9, const int l10, const int l11,
-			   const int l12, const int l13, const int l14,
-			   const int l15) {
+  inline SIMD_int SIMD_set(const int l0, const int l1, const int l2,
+                           const int l3, const int l4, const int l5,
+                           const int l6, const int l7, const int l8,
+                           const int l9, const int l10, const int l11,
+                           const int l12, const int l13, const int l14,
+                           const int l15) {
     return _mm512_setr_epi32(l0,l1,l2,l3,l4,l5,l6,l7,
-			     l8,l9,l10,l11,l12,l13,l14,l15);
+                             l8,l9,l10,l11,l12,l13,l14,l15);
   }
 
   inline SIMD_int SIMD_set(const int l) {
     return _mm512_set1_epi32(l);
   }
-  
+
   inline SIMD_float SIMD_set(const float l) {
     return _mm512_set1_ps(l);
   }
@@ -113,28 +113,28 @@
   inline SIMD_double SIMD_set(const double l) {
     return _mm512_set1_pd(l);
   }
-  
+
   inline SIMD_int SIMD_zero_masked(const SIMD_mask &m, const SIMD_int &one) {
     return _mm512_maskz_mov_epi32(m, one);
   }
 
-  inline SIMD_float SIMD_zero_masked(const SIMD_mask &m, 
-				     const SIMD_float &one) {
+  inline SIMD_float SIMD_zero_masked(const SIMD_mask &m,
+                                     const SIMD_float &one) {
     return _mm512_maskz_mov_ps(m, one);
   }
 
-  inline SIMD_double SIMD_zero_masked(const SIMD_mask &m, 
-				     const SIMD_double &one) {
+  inline SIMD_double SIMD_zero_masked(const SIMD_mask &m,
+                                     const SIMD_double &one) {
     return _mm512_maskz_mov_pd(m, one);
   }
 
-  inline SIMD_float SIMD_set(const SIMD_float &src, const SIMD_mask &m, 
-			     const SIMD_float &one) {
+  inline SIMD_float SIMD_set(const SIMD_float &src, const SIMD_mask &m,
+                             const SIMD_float &one) {
     return _mm512_mask_mov_ps(src,m,one);
   }
 
-  inline SIMD_double SIMD_set(const SIMD_double &src, const SIMD_mask &m, 
-			      const SIMD_double &one) {
+  inline SIMD_double SIMD_set(const SIMD_double &src, const SIMD_mask &m,
+                              const SIMD_double &one) {
     return _mm512_mask_mov_pd(src,m,one);
   }
 
@@ -147,11 +147,11 @@
   inline SIMD_float SIMD_load(const float *p) {
     return _mm512_load_ps(p);
   }
-  
+
   inline SIMD_double SIMD_load(const double *p) {
     return _mm512_load_pd(p);
   }
-  
+
   inline SIMD_int SIMD_loadz(const SIMD_mask &m, const int *p) {
     return _mm512_maskz_load_epi32(m, p);
   }
@@ -159,7 +159,7 @@
   inline SIMD_float SIMD_loadz(const SIMD_mask &m, const float *p) {
     return _mm512_maskz_load_ps(m, p);
   }
-  
+
   inline SIMD_double SIMD_loadz(const SIMD_mask &m, const double *p) {
     return _mm512_maskz_load_pd(m, p);
   }
@@ -168,7 +168,7 @@
     return _mm512_i32gather_epi32(i, p, _MM_SCALE_4);
   }
 
-  inline SIMD_float SIMD_gather(const float *p,	const SIMD_int &i) {
+  inline SIMD_float SIMD_gather(const float *p, const SIMD_int &i) {
     return _mm512_i32gather_ps(i, p, _MM_SCALE_4);
   }
 
@@ -177,56 +177,56 @@
   }
 
   inline SIMD_int SIMD_gather(const SIMD_mask &m, const int *p,
-			      const SIMD_int &i) {
+                              const SIMD_int &i) {
     return _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), m, i, p,
-				       _MM_SCALE_4);
+                                       _MM_SCALE_4);
   }
 
   inline SIMD_float SIMD_gather(const SIMD_mask &m, const float *p,
-				const SIMD_int &i) {
+                                const SIMD_int &i) {
     return _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, p,
-				    _MM_SCALE_4);
+                                    _MM_SCALE_4);
   }
 
   inline SIMD_double SIMD_gather(const SIMD_mask &m, const double *p,
-				 const SIMD_int &i) {
+                                 const SIMD_int &i) {
     return _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, p,
-				      _MM_SCALE_8);
+                                      _MM_SCALE_8);
   }
 
   template <typename T>
   inline SIMD_int SIMD_gatherz_offset(const SIMD_mask &m, const int *p,
-				      const SIMD_int &i) {
+                                      const SIMD_int &i) {
   }
 
   template <>
   inline SIMD_int SIMD_gatherz_offset<float>(const SIMD_mask &m, const int *p,
-					     const SIMD_int &i) {
+                                             const SIMD_int &i) {
     return _mm512_mask_i32gather_epi32( _mm512_set1_epi32(0), m, i, p,
-				       _MM_SCALE_4);
+                                       _MM_SCALE_4);
   }
 
   template <>
   inline SIMD_int SIMD_gatherz_offset<double>(const SIMD_mask &m, const int *p,
-					      const SIMD_int &i) {
+                                              const SIMD_int &i) {
     return _mm512_mask_i32gather_epi32( _mm512_set1_epi32(0), m, i, p,
-				       _MM_SCALE_8);
+                                       _MM_SCALE_8);
   }
 
   inline SIMD_float SIMD_gatherz(const SIMD_mask &m, const float *p,
-				 const SIMD_int &i) {
+                                 const SIMD_int &i) {
     return _mm512_mask_i32gather_ps( _mm512_set1_ps((float)0), m, i, p,
-				    _MM_SCALE_4);
+                                    _MM_SCALE_4);
   }
 
   inline SIMD_double SIMD_gatherz(const SIMD_mask &m, const double *p,
-				  const SIMD_int &i) {
+                                  const SIMD_int &i) {
     return _mm512_mask_i32logather_pd( _mm512_set1_pd(0.0), m, i, p,
-				      _MM_SCALE_8);
+                                      _MM_SCALE_8);
   }
 
   // ------- Store Operations
-  
+
   inline void SIMD_store(int *p, const SIMD_int &one) {
     return _mm512_store_epi32(p,one);
   }
@@ -240,17 +240,17 @@
   }
 
   inline void SIMD_scatter(const SIMD_mask &m, int *p,
-			   const SIMD_int &i, const SIMD_int &vec) {
+                           const SIMD_int &i, const SIMD_int &vec) {
     _mm512_mask_i32scatter_epi32(p, m, i, vec, _MM_SCALE_4);
   }
 
   inline void SIMD_scatter(const SIMD_mask &m, float *p,
-			   const SIMD_int &i, const SIMD_float &vec) {
+                           const SIMD_int &i, const SIMD_float &vec) {
     _mm512_mask_i32scatter_ps(p, m, i, vec, _MM_SCALE_4);
   }
 
   inline void SIMD_scatter(const SIMD_mask &m, double *p,
-			   const SIMD_int &i, const SIMD_double &vec) {
+                           const SIMD_int &i, const SIMD_double &vec) {
     _mm512_mask_i32loscatter_pd(p, m, i, vec, _MM_SCALE_8);
   }
 
@@ -263,76 +263,76 @@
   inline SIMD_float operator+(const SIMD_float &one, const SIMD_float &two) {
     return _mm512_add_ps(one,two);
   }
-  
+
   inline SIMD_double operator+(const SIMD_double &one, const SIMD_double &two) {
     return _mm512_add_pd(one,two);
   }
-  
+
   inline SIMD_int operator+(const SIMD_int &one, const int two) {
     return _mm512_add_epi32(one,SIMD_set(two));
   }
-  
+
   inline SIMD_float operator+(const SIMD_float &one, const float two) {
     return _mm512_add_ps(one,SIMD_set(two));
   }
-  
+
   inline SIMD_double operator+(const SIMD_double &one, const double two) {
     return _mm512_add_pd(one,SIMD_set(two));
   }
 
   inline SIMD_int SIMD_add(const SIMD_mask &m,
-			   const SIMD_int &one, const int two) {
+                           const SIMD_int &one, const int two) {
     return _mm512_mask_add_epi32(one,m,one,SIMD_set(two));
   }
 
   inline SIMD_float SIMD_add(const SIMD_mask &m,
-			     const SIMD_float &one, const float two) {
+                             const SIMD_float &one, const float two) {
     return _mm512_mask_add_ps(one,m,one,SIMD_set(two));
   }
 
   inline SIMD_double SIMD_add(const SIMD_mask &m,
-			      const SIMD_double &one, const double two) {
+                              const SIMD_double &one, const double two) {
     return _mm512_mask_add_pd(one,m,one,SIMD_set(two));
   }
 
   inline SIMD_int SIMD_add(const SIMD_int &s, const SIMD_mask &m,
-			   const SIMD_int &one, const SIMD_int &two) {
+                           const SIMD_int &one, const SIMD_int &two) {
     return _mm512_mask_add_epi32(s,m,one,two);
   }
 
   inline SIMD_float SIMD_add(const SIMD_float &s, const SIMD_mask &m,
-			     const SIMD_float &one, const SIMD_float &two) {
+                             const SIMD_float &one, const SIMD_float &two) {
     return _mm512_mask_add_ps(s,m,one,two);
   }
 
   inline SIMD_double SIMD_add(const SIMD_double &s, const SIMD_mask &m,
-			      const SIMD_double &one, const SIMD_double &two) {
+                              const SIMD_double &one, const SIMD_double &two) {
     return _mm512_mask_add_pd(s,m,one,two);
   }
 
   inline SIMD_int SIMD_sub(const SIMD_int &s, const SIMD_mask &m,
-			   const SIMD_int &one, const SIMD_int &two) {
+                           const SIMD_int &one, const SIMD_int &two) {
     return _mm512_mask_sub_epi32(s,m,one,two);
   }
 
   inline SIMD_float SIMD_sub(const SIMD_float &s, const SIMD_mask &m,
-			     const SIMD_float &one, const SIMD_float &two) {
+                             const SIMD_float &one, const SIMD_float &two) {
     return _mm512_mask_sub_ps(s,m,one,two);
   }
 
   inline SIMD_double SIMD_sub(const SIMD_double &s, const SIMD_mask &m,
-			      const SIMD_double &one, const SIMD_double &two) {
+                              const SIMD_double &one, const SIMD_double &two) {
     return _mm512_mask_sub_pd(s,m,one,two);
   }
 
   inline SIMD_int operator-(const SIMD_int &one) {
     return _mm512_sub_epi32(SIMD_set((int)0),one);
   }
-  
+
   inline SIMD_float operator-(const SIMD_float &one) {
     return _mm512_sub_ps(SIMD_set((float)0),one);
   }
-  
+
   inline SIMD_double operator-(const SIMD_double &one) {
     return _mm512_sub_pd(SIMD_set((double)0),one);
   }
@@ -340,80 +340,80 @@
   inline SIMD_int operator-(const SIMD_int &one, const SIMD_int &two) {
     return _mm512_sub_epi32(one,two);
   }
-  
+
   inline SIMD_float operator-(const SIMD_float &one, const SIMD_float &two) {
     return _mm512_sub_ps(one,two);
   }
-  
+
   inline SIMD_double operator-(const SIMD_double &one, const SIMD_double &two) {
     return _mm512_sub_pd(one,two);
   }
-  
+
   inline SIMD_int operator-(const SIMD_int &one, const int two) {
     return _mm512_sub_epi32(one,SIMD_set(two));
   }
-  
+
   inline SIMD_float operator-(const SIMD_float &one, const float two) {
     return _mm512_sub_ps(one,SIMD_set(two));
   }
-  
+
   inline SIMD_double operator-(const SIMD_double &one, const double two) {
     return _mm512_sub_pd(one,SIMD_set(two));
   }
-  
+
   inline SIMD_int operator*(const SIMD_int &one, const SIMD_int &two) {
     return _mm512_mullo_epi32(one,two);
   }
-  
+
   inline SIMD_float operator*(const SIMD_float &one, const SIMD_float &two) {
     return _mm512_mul_ps(one,two);
   }
-  
+
   inline SIMD_double operator*(const SIMD_double &one, const SIMD_double &two) {
     return _mm512_mul_pd(one,two);
   }
-  
+
   inline SIMD_int operator*(const SIMD_int &one, const int two) {
     return _mm512_mullo_epi32(one,SIMD_set(two));
   }
-  
+
   inline SIMD_float operator*(const SIMD_float &one, const float two) {
     return _mm512_mul_ps(one,SIMD_set(two));
   }
-  
+
   inline SIMD_double operator*(const SIMD_double &one, const double two) {
     return _mm512_mul_pd(one,SIMD_set(two));
   }
-  
+
   inline SIMD_float operator/(const SIMD_float &one, const SIMD_float &two) {
     return _mm512_div_ps(one,two);
   }
-  
+
   inline SIMD_double operator/(const SIMD_double &one, const SIMD_double &two) {
     return _mm512_div_pd(one,two);
   }
-  
+
   inline SIMD_float SIMD_fma(const SIMD_float &one, const SIMD_float &two,
-			     const SIMD_float &three) {
+                             const SIMD_float &three) {
     return _mm512_fmadd_ps(one,two,three);
   }
 
   inline SIMD_double SIMD_fma(const SIMD_double &one, const SIMD_double &two,
-			      const SIMD_double &three) {
+                              const SIMD_double &three) {
     return _mm512_fmadd_pd(one,two,three);
   }
 
   inline SIMD_float SIMD_fms(const SIMD_float &one, const SIMD_float &two,
-			     const SIMD_float &three) {
+                             const SIMD_float &three) {
     return _mm512_fmsub_ps(one,two,three);
   }
 
   inline SIMD_double SIMD_fms(const SIMD_double &one, const SIMD_double &two,
-			      const SIMD_double &three) {
+                              const SIMD_double &three) {
     return _mm512_fmsub_pd(one,two,three);
   }
-  
-  // ------- SVML operations  
+
+  // ------- SVML operations
 
   inline SIMD_float SIMD_rcp(const SIMD_float &one) {
     #ifdef __AVX512ER__
@@ -489,33 +489,33 @@
 
   // ------- Comparison operations
 
-  inline SIMD_mask SIMD_lt(SIMD_mask m, const SIMD_int &one, 
-			   const SIMD_int &two) {
+  inline SIMD_mask SIMD_lt(SIMD_mask m, const SIMD_int &one,
+                           const SIMD_int &two) {
     return _mm512_mask_cmplt_epi32_mask(m, one, two);
   }
 
-  inline SIMD_mask SIMD_lt(SIMD_mask m, const SIMD_float &one, 
-			   const SIMD_float &two) {
+  inline SIMD_mask SIMD_lt(SIMD_mask m, const SIMD_float &one,
+                           const SIMD_float &two) {
     return _mm512_mask_cmplt_ps_mask(m, one, two);
   }
 
-  inline SIMD_mask SIMD_lt(SIMD_mask m, const SIMD_double &one, 
-			   const SIMD_double &two) {
+  inline SIMD_mask SIMD_lt(SIMD_mask m, const SIMD_double &one,
+                           const SIMD_double &two) {
     return _mm512_mask_cmplt_pd_mask(m, one, two);
   }
 
-  inline SIMD_mask SIMD_lt(SIMD_mask m, const int one, 
-			   const SIMD_int &two) {
+  inline SIMD_mask SIMD_lt(SIMD_mask m, const int one,
+                           const SIMD_int &two) {
     return _mm512_mask_cmplt_epi32_mask(m, SIMD_set(one), two);
   }
 
-  inline SIMD_mask SIMD_lt(SIMD_mask m, const float one, 
-			   const SIMD_float &two) {
+  inline SIMD_mask SIMD_lt(SIMD_mask m, const float one,
+                           const SIMD_float &two) {
     return _mm512_mask_cmplt_ps_mask(m, SIMD_set(one), two);
   }
 
-  inline SIMD_mask SIMD_lt(SIMD_mask m, const double one, 
-			   const SIMD_double &two) {
+  inline SIMD_mask SIMD_lt(SIMD_mask m, const double one,
+                           const SIMD_double &two) {
     return _mm512_mask_cmplt_pd_mask(m, SIMD_set(one), two);
   }
 
@@ -629,112 +629,112 @@
 
   // i indices should be positive
   inline void SIMD_conflict_pi_reduce1(const SIMD_mask &m, const SIMD_int &i,
-				       SIMD_float &v1) {
+                                       SIMD_float &v1) {
     SIMD_int jc = _mm512_mask_mov_epi32(_mm512_set1_epi32(-1), m, i);
     SIMD_int cd = _mm512_maskz_conflict_epi32(m, jc);
     SIMD_mask todo_mask = _mm512_test_epi32_mask(cd, _mm512_set1_epi32(-1));
     if (todo_mask) {
       SIMD_int lz  = _mm512_lzcnt_epi32(cd);
       SIMD_int lid = _mm512_sub_epi32(_mm512_set1_epi32(31),
-				      _mm512_lzcnt_epi32(cd));
-      
+                                      _mm512_lzcnt_epi32(cd));
+
       while(todo_mask) {
-	SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
-	SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd, 
-							  todo_bcast);
-	SIMD_float am_perm;
-	am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
-					     now_mask, lid, v1);
-	v1 = _mm512_mask_add_ps(v1, now_mask, v1, am_perm);
-	todo_mask = _mm512_kxor(todo_mask, now_mask);
+        SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
+        SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd,
+                                                          todo_bcast);
+        SIMD_float am_perm;
+        am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
+                                             now_mask, lid, v1);
+        v1 = _mm512_mask_add_ps(v1, now_mask, v1, am_perm);
+        todo_mask = _mm512_kxor(todo_mask, now_mask);
       }
     }
   }
 
   // i indices should be positive
   inline void SIMD_conflict_pi_reduce1(const SIMD_mask &m, const SIMD_int &i,
-				       SIMD_double &v1) {
+                                       SIMD_double &v1) {
     SIMD_int jc = _mm512_mask_mov_epi32(_mm512_set1_epi32(-1), m, i);
     SIMD_int cd = _mm512_maskz_conflict_epi32(m, jc);
     SIMD_mask todo_mask = _mm512_test_epi32_mask(cd, _mm512_set1_epi32(-1));
     if (todo_mask) {
       SIMD_int lz  = _mm512_lzcnt_epi32(cd);
       SIMD_int lid = _mm512_sub_epi32(_mm512_set1_epi32(31),
-				      _mm512_lzcnt_epi32(cd));
+                                      _mm512_lzcnt_epi32(cd));
       lid = _mm512_cvtepi32_epi64(_mm512_castsi512_si256(lid));
-      
+
       while(todo_mask) {
-	SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
-	SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd, 
-							  todo_bcast);
-	SIMD_double am_perm;
-	am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
-					     now_mask, lid, v1);
-	v1 = _mm512_mask_add_pd(v1, now_mask, v1, am_perm);
-	todo_mask = _mm512_kxor(todo_mask, now_mask);
+        SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
+        SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd,
+                                                          todo_bcast);
+        SIMD_double am_perm;
+        am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
+                                             now_mask, lid, v1);
+        v1 = _mm512_mask_add_pd(v1, now_mask, v1, am_perm);
+        todo_mask = _mm512_kxor(todo_mask, now_mask);
       }
     }
   }
 
   // i indices should be positive
   inline void SIMD_conflict_pi_reduce3(const SIMD_mask &m, const SIMD_int &i,
-				       SIMD_float &v1, SIMD_float &v2,
-				       SIMD_float &v3) {
+                                       SIMD_float &v1, SIMD_float &v2,
+                                       SIMD_float &v3) {
     SIMD_int jc = _mm512_mask_mov_epi32(_mm512_set1_epi32(-1), m, i);
     SIMD_int cd = _mm512_maskz_conflict_epi32(m, jc);
     SIMD_mask todo_mask = _mm512_test_epi32_mask(cd, _mm512_set1_epi32(-1));
     if (todo_mask) {
       SIMD_int lz  = _mm512_lzcnt_epi32(cd);
       SIMD_int lid = _mm512_sub_epi32(_mm512_set1_epi32(31),
-				      _mm512_lzcnt_epi32(cd));
-      
+                                      _mm512_lzcnt_epi32(cd));
+
       while(todo_mask) {
-	SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
-	SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd, 
-							  todo_bcast);
-	SIMD_float am_perm;
-	am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
-					     now_mask, lid, v1);
-	v1 = _mm512_mask_add_ps(v1, now_mask, v1, am_perm);
-	am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
-					     now_mask, lid, v2);
-	v2 = _mm512_mask_add_ps(v2, now_mask, v2, am_perm);
-	am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
-					     now_mask, lid, v3);
-	v3 = _mm512_mask_add_ps(v3, now_mask, v3, am_perm);
-	todo_mask = _mm512_kxor(todo_mask, now_mask);
+        SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
+        SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd,
+                                                          todo_bcast);
+        SIMD_float am_perm;
+        am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
+                                             now_mask, lid, v1);
+        v1 = _mm512_mask_add_ps(v1, now_mask, v1, am_perm);
+        am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
+                                             now_mask, lid, v2);
+        v2 = _mm512_mask_add_ps(v2, now_mask, v2, am_perm);
+        am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
+                                             now_mask, lid, v3);
+        v3 = _mm512_mask_add_ps(v3, now_mask, v3, am_perm);
+        todo_mask = _mm512_kxor(todo_mask, now_mask);
       }
     }
   }
 
   // i indices should be positive
   inline void SIMD_conflict_pi_reduce3(const SIMD_mask &m, const SIMD_int &i,
-				       SIMD_double &v1, SIMD_double &v2,
-				       SIMD_double &v3) {
+                                       SIMD_double &v1, SIMD_double &v2,
+                                       SIMD_double &v3) {
     SIMD_int jc = _mm512_mask_mov_epi32(_mm512_set1_epi32(-1), m, i);
     SIMD_int cd = _mm512_maskz_conflict_epi32(m, jc);
     SIMD_mask todo_mask = _mm512_test_epi32_mask(cd, _mm512_set1_epi32(-1));
     if (todo_mask) {
       SIMD_int lz  = _mm512_lzcnt_epi32(cd);
       SIMD_int lid = _mm512_sub_epi32(_mm512_set1_epi32(31),
-				      _mm512_lzcnt_epi32(cd));
+                                      _mm512_lzcnt_epi32(cd));
       lid = _mm512_cvtepi32_epi64(_mm512_castsi512_si256(lid));
-      
+
       while(todo_mask) {
-	SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
-	SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd, 
-							  todo_bcast);
-	SIMD_double am_perm;
-	am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
-					     now_mask, lid, v1);
-	v1 = _mm512_mask_add_pd(v1, now_mask, v1, am_perm);
-	am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
-					     now_mask, lid, v2);
-	v2 = _mm512_mask_add_pd(v2, now_mask, v2, am_perm);
-	am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
-					     now_mask, lid, v3);
-	v3 = _mm512_mask_add_pd(v3, now_mask, v3, am_perm);
-	todo_mask = _mm512_kxor(todo_mask, now_mask);
+        SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
+        SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd,
+                                                          todo_bcast);
+        SIMD_double am_perm;
+        am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
+                                             now_mask, lid, v1);
+        v1 = _mm512_mask_add_pd(v1, now_mask, v1, am_perm);
+        am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
+                                             now_mask, lid, v2);
+        v2 = _mm512_mask_add_pd(v2, now_mask, v2, am_perm);
+        am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
+                                             now_mask, lid, v3);
+        v3 = _mm512_mask_add_pd(v3, now_mask, v3, am_perm);
+        todo_mask = _mm512_kxor(todo_mask, now_mask);
       }
     }
   }
@@ -744,7 +744,7 @@
   inline SIMD_int operator&(const SIMD_int &one, const SIMD_int &two) {
     return _mm512_and_epi32(one,two);
   }
-  
+
   inline SIMD_int operator>>(const SIMD_int &one, const SIMD_int &two) {
     return _mm512_srlv_epi32(one,two);
   }
@@ -752,21 +752,21 @@
   inline SIMD_int operator<<(const SIMD_int &one, const unsigned two) {
     return _mm512_slli_epi32(one,two);
   }
-  
+
   // -------- I/O operations
 
   inline void SIMD_print(const __m512i &vec) {
-    for (int i = 0; i < 16; i++) 
+    for (int i = 0; i < 16; i++)
       printf("%d ",(*((int*)&(vec) + (i))));
   }
 
   inline void SIMD_print(const __m512 &vec) {
-    for (int i = 0; i < 16; i++) 
+    for (int i = 0; i < 16; i++)
       printf("%f ",(*((float*)&(vec) + (i))));
   }
 
   inline void SIMD_print(const __m512d &vec) {
-    for (int i = 0; i < 8; i++) 
+    for (int i = 0; i < 8; i++)
       printf("%f ",(*((double*)&(vec) + (i))));
   }
 
@@ -801,280 +801,280 @@
   // ---------- LAMMPS operations
   #ifndef SW_GATHER_TEST
   inline void SIMD_atom_gather(const SIMD_mask &m, const float *atom,
-			       const SIMD_int &i, SIMD_float &x, SIMD_float &y,
-			       SIMD_float &z) {
-    x = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom, 
-				 _MM_SCALE_1);
+                               const SIMD_int &i, SIMD_float &x, SIMD_float &y,
+                               SIMD_float &z) {
+    x = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom,
+                                 _MM_SCALE_1);
     y = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom+1,
-				 _MM_SCALE_1);
+                                 _MM_SCALE_1);
     z = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom+2,
-				 _MM_SCALE_1);
+                                 _MM_SCALE_1);
   }
 
   inline void SIMD_atom_gather(const SIMD_mask &m, const float *atom,
-			       const SIMD_int &i, SIMD_float &x, SIMD_float &y,
-			       SIMD_float &z, SIMD_int &type) {
-    x = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom, 
-				 _MM_SCALE_1);
+                               const SIMD_int &i, SIMD_float &x, SIMD_float &y,
+                               SIMD_float &z, SIMD_int &type) {
+    x = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom,
+                                 _MM_SCALE_1);
     y = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom+1,
-				 _MM_SCALE_1);
+                                 _MM_SCALE_1);
     z = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom+2,
-				 _MM_SCALE_1);
+                                 _MM_SCALE_1);
     type = _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), m, i, atom+3,
-				       _MM_SCALE_1);
+                                       _MM_SCALE_1);
   }
   #endif
 
   inline void SIMD_atom_gather(const SIMD_mask &m, const double *atom,
-			       const SIMD_int &i, SIMD_double &x, 
-			       SIMD_double &y, SIMD_double &z) {
-    x = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom, 
-				   _MM_SCALE_2);
+                               const SIMD_int &i, SIMD_double &x,
+                               SIMD_double &y, SIMD_double &z) {
+    x = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom,
+                                   _MM_SCALE_2);
     y = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom+1,
-				   _MM_SCALE_2);
+                                   _MM_SCALE_2);
     z = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom+2,
-				   _MM_SCALE_2);
+                                   _MM_SCALE_2);
   }
 
   inline void SIMD_atom_gather(const SIMD_mask &m, const double *atom,
-			       const SIMD_int &i, SIMD_double &x, 
-			       SIMD_double &y, SIMD_double &z, SIMD_int &type) {
-    x = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom, 
-				   _MM_SCALE_2);
+                               const SIMD_int &i, SIMD_double &x,
+                               SIMD_double &y, SIMD_double &z, SIMD_int &type) {
+    x = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom,
+                                   _MM_SCALE_2);
     y = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom+1,
-				   _MM_SCALE_2);
+                                   _MM_SCALE_2);
     z = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom+2,
-				   _MM_SCALE_2);
+                                   _MM_SCALE_2);
     type = _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), m, i, atom+3,
-				       _MM_SCALE_2);
+                                       _MM_SCALE_2);
   }
 
-  inline SIMD_float SIMD_ev_add(const SIMD_float &one, 
-				const SIMD_float &two) {
+  inline SIMD_float SIMD_ev_add(const SIMD_float &one,
+                                const SIMD_float &two) {
     return _mm512_add_ps(one,two);
   }
 
-  inline SIMD_double SIMD_ev_add(const SIMD_double &one, 
-				 const SIMD_double &two) {
+  inline SIMD_double SIMD_ev_add(const SIMD_double &one,
+                                 const SIMD_double &two) {
     return _mm512_add_pd(one,two);
   }
 
-  inline SIMD_double SIMD_ev_add(const SIMD_double &one, 
-				 const SIMD_float &two) {
+  inline SIMD_double SIMD_ev_add(const SIMD_double &one,
+                                 const SIMD_float &two) {
     SIMD_double twod = _mm512_cvtps_pd(_mm512_castps512_ps256(two));
     SIMD_double ans = _mm512_add_pd(one,twod);
     twod = _mm512_cvtps_pd(_mm512_castps512_ps256(
-			     _mm512_shuffle_f32x4(two,two,238)));
+                             _mm512_shuffle_f32x4(two,two,238)));
     return _mm512_add_pd(ans,twod);
   }
 
-  inline void SIMD_jeng_update(const SIMD_mask &rmask, float *force, 
-			       const SIMD_int &joffset, SIMD_float &eng) {
+  inline void SIMD_jeng_update(const SIMD_mask &rmask, float *force,
+                               const SIMD_int &joffset, SIMD_float &eng) {
     SIMD_float jeng;
     SIMD_conflict_pi_reduce1(rmask, joffset, eng);
-    jeng = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), rmask, joffset, 
-				    force, _MM_SCALE_1);
+    jeng = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), rmask, joffset,
+                                    force, _MM_SCALE_1);
     jeng = jeng + eng;
     _mm512_mask_i32scatter_ps(force, rmask, joffset, jeng, _MM_SCALE_1);
   }
 
-  inline void SIMD_jeng_update(const SIMD_mask &rmask, double *force, 
-			       const SIMD_int &joffset, SIMD_double &eng) {
+  inline void SIMD_jeng_update(const SIMD_mask &rmask, double *force,
+                               const SIMD_int &joffset, SIMD_double &eng) {
     SIMD_double jeng;
     SIMD_conflict_pi_reduce1(rmask, joffset, eng);
-    jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset, 
-				      force, _MM_SCALE_2);
+    jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
+                                      force, _MM_SCALE_2);
     jeng = jeng + eng;
     _mm512_mask_i32loscatter_pd(force, rmask, joffset, jeng, _MM_SCALE_2);
   }
 
-  inline void SIMD_jeng_update(const SIMD_mask &rmask, double *force, 
-			       const SIMD_int &joffset, SIMD_float &eng) {
+  inline void SIMD_jeng_update(const SIMD_mask &rmask, double *force,
+                               const SIMD_int &joffset, SIMD_float &eng) {
     SIMD_double engd, jeng;
     engd = _mm512_cvtps_pd(_mm512_castps512_ps256(eng));
     SIMD_conflict_pi_reduce1(rmask, joffset, engd);
-    jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset, 
-				      force, _MM_SCALE_2);
+    jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
+                                      force, _MM_SCALE_2);
     jeng = jeng + engd;
     _mm512_mask_i32loscatter_pd(force, rmask, joffset, jeng, _MM_SCALE_2);
 
     SIMD_mask rmask2 = rmask >> 8;
     engd = _mm512_cvtps_pd(_mm512_castps512_ps256(
-			     _mm512_shuffle_f32x4(eng,eng,238)));
+                             _mm512_shuffle_f32x4(eng,eng,238)));
     SIMD_int joffset2 = _mm512_shuffle_i32x4(joffset, joffset, 238);
     SIMD_conflict_pi_reduce1(rmask2, joffset2, engd);
-    jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2, 
-				      force, _MM_SCALE_2);
+    jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2,
+                                      force, _MM_SCALE_2);
     jeng = jeng + engd;
     _mm512_mask_i32loscatter_pd(force, rmask2, joffset2, jeng, _MM_SCALE_2);
   }
 
-  inline void SIMD_jeng_update_hi(const SIMD_mask &mask, float *force, 
-				  const SIMD_int &joffset1, SIMD_float &eng) {
+  inline void SIMD_jeng_update_hi(const SIMD_mask &mask, float *force,
+                                  const SIMD_int &joffset1, SIMD_float &eng) {
   }
 
-  inline void SIMD_jeng_update_hi(const SIMD_mask &mask, double *force, 
-				  const SIMD_int &joffset1, SIMD_double &eng) {
+  inline void SIMD_jeng_update_hi(const SIMD_mask &mask, double *force,
+                                  const SIMD_int &joffset1, SIMD_double &eng) {
     SIMD_mask rmask = mask >> 8;
     SIMD_int joffset = _mm512_shuffle_i32x4(joffset1, joffset1, 238);
 
     SIMD_double jeng;
     SIMD_conflict_pi_reduce1(rmask, joffset, eng);
-    jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset, 
-				      force, _MM_SCALE_2);
+    jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
+                                      force, _MM_SCALE_2);
     jeng = jeng + eng;
     _mm512_mask_i32loscatter_pd(force, rmask, joffset, jeng, _MM_SCALE_2);
   }
 
   inline void SIMD_safe_jforce(const SIMD_mask &m, float *force,
-			       const SIMD_int &i, SIMD_float &fx,
-			       SIMD_float &fy, SIMD_float &fz) {
+                               const SIMD_int &i, SIMD_float &fx,
+                               SIMD_float &fy, SIMD_float &fz) {
     SIMD_conflict_pi_reduce3(m, i, fx, fy, fz);
     SIMD_float jfrc;
-    jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force, 
-				    _MM_SCALE_1);
+    jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force,
+                                    _MM_SCALE_1);
     jfrc = jfrc + fx;
     _mm512_mask_i32scatter_ps(force, m, i, jfrc, _MM_SCALE_1);
-    jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 1, 
-				    _MM_SCALE_1);
+    jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 1,
+                                    _MM_SCALE_1);
     jfrc = jfrc + fy;
     _mm512_mask_i32scatter_ps(force+1, m, i, jfrc, _MM_SCALE_1);
     jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 2,
-				    _MM_SCALE_1);
+                                    _MM_SCALE_1);
     jfrc = jfrc + fz;
     _mm512_mask_i32scatter_ps(force+2, m, i, jfrc, _MM_SCALE_1);
   }
 
   inline void SIMD_safe_jforce(const SIMD_mask &m, double *force,
-			       const SIMD_int &i, SIMD_double &fx,
-			       SIMD_double &fy, SIMD_double &fz) {
+                               const SIMD_int &i, SIMD_double &fx,
+                               SIMD_double &fy, SIMD_double &fz) {
     SIMD_conflict_pi_reduce3(m, i, fx, fy, fz);
     SIMD_double jfrc;
-    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force, 
-				      _MM_SCALE_2);
+    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force,
+                                      _MM_SCALE_2);
     jfrc = jfrc + fx;
     _mm512_mask_i32loscatter_pd(force, m, i, jfrc, _MM_SCALE_2);
-    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 1, 
-				      _MM_SCALE_2);
+    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 1,
+                                      _MM_SCALE_2);
     jfrc = jfrc + fy;
     _mm512_mask_i32loscatter_pd(force+1, m, i, jfrc, _MM_SCALE_2);
     jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 2,
-				      _MM_SCALE_2);
+                                      _MM_SCALE_2);
     jfrc = jfrc + fz;
     _mm512_mask_i32loscatter_pd(force+2, m, i, jfrc, _MM_SCALE_2);
   }
 
-  inline void SIMD_safe_jforce(const SIMD_mask &rmask, double *force, 
-			       const SIMD_int &joffset, SIMD_float &amx,
-			       SIMD_float &amy, SIMD_float &amz) {
+  inline void SIMD_safe_jforce(const SIMD_mask &rmask, double *force,
+                               const SIMD_int &joffset, SIMD_float &amx,
+                               SIMD_float &amy, SIMD_float &amz) {
     SIMD_double amxd, amyd, amzd;
     amxd = _mm512_cvtps_pd(_mm512_castps512_ps256(amx));
     amyd = _mm512_cvtps_pd(_mm512_castps512_ps256(amy));
     amzd = _mm512_cvtps_pd(_mm512_castps512_ps256(amz));
     SIMD_conflict_pi_reduce3(rmask, joffset, amxd, amyd, amzd);
     SIMD_double jfrc;
-    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset, 
-				      force, _MM_SCALE_2);
+    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
+                                      force, _MM_SCALE_2);
     jfrc = jfrc + amxd;
     _mm512_mask_i32loscatter_pd(force, rmask, joffset, jfrc, _MM_SCALE_2);
-    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset, 
-				      force + 1, _MM_SCALE_2);
+    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
+                                      force + 1, _MM_SCALE_2);
     jfrc = jfrc + amyd;
     _mm512_mask_i32loscatter_pd(force+1, rmask, joffset, jfrc, _MM_SCALE_2);
-    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset, 
-				      force + 2, _MM_SCALE_2);
+    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
+                                      force + 2, _MM_SCALE_2);
     jfrc = jfrc + amzd;
     _mm512_mask_i32loscatter_pd(force+2, rmask, joffset, jfrc, _MM_SCALE_2);
 
     SIMD_mask rmask2 = rmask >> 8;
     amxd = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(amx,amx,238)));
+                                _mm512_shuffle_f32x4(amx,amx,238)));
     amyd = _mm512_cvtps_pd(_mm512_castps512_ps256(
                                 _mm512_shuffle_f32x4(amy,amy,238)));
     amzd = _mm512_cvtps_pd(_mm512_castps512_ps256(
                                 _mm512_shuffle_f32x4(amz,amz,238)));
     SIMD_int joffset2 = _mm512_shuffle_i32x4(joffset, joffset, 238);
     SIMD_conflict_pi_reduce3(rmask2, joffset2, amxd, amyd, amzd);
-    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2, 
-				      force, _MM_SCALE_2);
+    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2,
+                                      force, _MM_SCALE_2);
     jfrc = jfrc + amxd;
     _mm512_mask_i32loscatter_pd(force, rmask2, joffset2, jfrc, _MM_SCALE_2);
-    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2, 
-				      force + 1, _MM_SCALE_2);
+    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2,
+                                      force + 1, _MM_SCALE_2);
     jfrc = jfrc + amyd;
     _mm512_mask_i32loscatter_pd(force+1, rmask2, joffset2, jfrc, _MM_SCALE_2);
-    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2, 
-				      force + 2, _MM_SCALE_2);
+    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2,
+                                      force + 2, _MM_SCALE_2);
     jfrc = jfrc + amzd;
     _mm512_mask_i32loscatter_pd(force+2, rmask2, joffset2, jfrc, _MM_SCALE_2);
   }
 
   inline void SIMD_jforce_update(const SIMD_mask &m, float *force,
-				 const SIMD_int &i, const SIMD_float &fx,
-				 const SIMD_float &fy, const SIMD_float &fz) {
+                                 const SIMD_int &i, const SIMD_float &fx,
+                                 const SIMD_float &fy, const SIMD_float &fz) {
     SIMD_float jfrc;
-    jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force, 
-				    _MM_SCALE_1);
+    jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force,
+                                    _MM_SCALE_1);
     jfrc = jfrc - fx;
     _mm512_mask_i32scatter_ps(force, m, i, jfrc, _MM_SCALE_1);
-    jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 1, 
-				    _MM_SCALE_1);
+    jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 1,
+                                    _MM_SCALE_1);
     jfrc = jfrc - fy;
     _mm512_mask_i32scatter_ps(force+1, m, i, jfrc, _MM_SCALE_1);
     jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 2,
-				    _MM_SCALE_1);
+                                    _MM_SCALE_1);
     jfrc = jfrc - fz;
     _mm512_mask_i32scatter_ps(force+2, m, i, jfrc, _MM_SCALE_1);
   }
 
   template <class ft>
   inline void SIMD_scalar_update(const int jj, const int* ejnum, ft *force,
-				 const int* i, const double *fx,
-				 const double *fy, const double *fz,
-				 const double *fx2, const double *fy2,
-				 const double *fz2) {
+                                 const int* i, const double *fx,
+                                 const double *fy, const double *fz,
+                                 const double *fx2, const double *fy2,
+                                 const double *fz2) {
     #pragma novector
     for (int k=0; k<8; k++) {
       if (jj < ejnum[k]) {
-	const int j = i[k];
-	force[j].x -= fx[k];
-	force[j].y -= fy[k];
-	force[j].z -= fz[k];
+        const int j = i[k];
+        force[j].x -= fx[k];
+        force[j].y -= fy[k];
+        force[j].z -= fz[k];
       }
     }
-    
+
     #pragma novector
     for (int k=8; k<16; k++) {
       if (jj < ejnum[k]) {
-	const int j = i[k];
-	force[j].x -= fx2[k-8];
-	force[j].y -= fy2[k-8];
-	force[j].z -= fz2[k-8];
+        const int j = i[k];
+        force[j].x -= fx2[k-8];
+        force[j].y -= fy2[k-8];
+        force[j].z -= fz2[k-8];
       }
     }
   }
 
   inline void SIMD_jforce_update(const SIMD_mask &m, double *force,
-				 const SIMD_int &i, const SIMD_double &fx,
-				 const SIMD_double &fy, const SIMD_double &fz)   {
+                                 const SIMD_int &i, const SIMD_double &fx,
+                                 const SIMD_double &fy, const SIMD_double &fz)   {
     SIMD_double jfrc;
-    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force, 
-				      _MM_SCALE_2);
+    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force,
+                                      _MM_SCALE_2);
     jfrc = jfrc - fx;
     _mm512_mask_i32loscatter_pd(force, m, i, jfrc, _MM_SCALE_2);
-    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 1, 
-				      _MM_SCALE_2);
+    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 1,
+                                      _MM_SCALE_2);
     jfrc = jfrc - fy;
     _mm512_mask_i32loscatter_pd(force+1, m, i, jfrc, _MM_SCALE_2);
     jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 2,
-				      _MM_SCALE_2);
+                                      _MM_SCALE_2);
     jfrc = jfrc - fz;
     _mm512_mask_i32loscatter_pd(force+2, m, i, jfrc, _MM_SCALE_2);
   }
 
-  inline void SIMD_jforce_update(const SIMD_mask &rmask, 
+  inline void SIMD_jforce_update(const SIMD_mask &rmask,
          double *force, const SIMD_int &joffset, SIMD_float &amx,
-				 SIMD_float &amy, SIMD_float &amz) {
+                                 SIMD_float &amy, SIMD_float &amz) {
     SIMD_double amxd, amyd, amzd;
     amxd = _mm512_cvtps_pd(_mm512_castps512_ps256(amx));
     amyd = _mm512_cvtps_pd(_mm512_castps512_ps256(amy));
@@ -1084,7 +1084,7 @@
 
     SIMD_mask rmask2 = rmask >> 8;
     amxd = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(amx,amx,238)));
+                                _mm512_shuffle_f32x4(amx,amx,238)));
     amyd = _mm512_cvtps_pd(_mm512_castps512_ps256(
                                 _mm512_shuffle_f32x4(amy,amy,238)));
     amzd = _mm512_cvtps_pd(_mm512_castps512_ps256(
@@ -1095,8 +1095,8 @@
   }
 
   inline void SIMD_cache3(float *pr, const int offset,
-			  const SIMD_float &fx,
-			  const SIMD_float &fy, const SIMD_float &fz) {
+                          const SIMD_float &fx,
+                          const SIMD_float &fy, const SIMD_float &fz) {
     float *p = pr;
     SIMD_float t;
     t = SIMD_load(p);
@@ -1113,8 +1113,8 @@
   }
 
   inline void SIMD_cache3(double *pr, const int offset,
-			  const SIMD_double &fx,
-			  const SIMD_double &fy, const SIMD_double &fz) {
+                          const SIMD_double &fx,
+                          const SIMD_double &fy, const SIMD_double &fz) {
     double *p = pr;
     SIMD_double t;
     t = SIMD_load(p);
@@ -1131,8 +1131,8 @@
   }
 
   inline void SIMD_cache3(double *pr, const int foffset,
-			  const SIMD_float &fx,
-			  const SIMD_float &fy, const SIMD_float &fz) {
+                          const SIMD_float &fx,
+                          const SIMD_float &fy, const SIMD_float &fz) {
     const int offset = foffset >> 1;
     double *p = pr;
     SIMD_double t, fd;
@@ -1142,7 +1142,7 @@
     t = t + fd;
     SIMD_store(p,t);
     fd = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(fx,fx,238)));
+                                _mm512_shuffle_f32x4(fx,fx,238)));
     p = p + offset;
     t = SIMD_load(p);
     t = t + fd;
@@ -1154,7 +1154,7 @@
     t = t + fd;
     SIMD_store(p,t);
     fd = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(fy,fy,238)));
+                                _mm512_shuffle_f32x4(fy,fy,238)));
     p = p + offset;
     t = SIMD_load(p);
     t = t + fd;
@@ -1166,7 +1166,7 @@
     t = t + fd;
     SIMD_store(p,t);
     fd = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(fz,fz,238)));
+                                _mm512_shuffle_f32x4(fz,fz,238)));
     p = p + offset;
     t = SIMD_load(p);
     t = t + fd;
@@ -1174,15 +1174,15 @@
   }
 
   inline void SIMD_cache3(float *pr, const int offset,
-			  const SIMD_float &fx, const SIMD_float &fy,
-			  const SIMD_float &fz, const SIMD_float &fx2,
-			  const SIMD_float &fy2, const SIMD_float &fz2) {
+                          const SIMD_float &fx, const SIMD_float &fy,
+                          const SIMD_float &fz, const SIMD_float &fx2,
+                          const SIMD_float &fy2, const SIMD_float &fz2) {
   }
 
   inline void SIMD_cache3(double *pr, const int foffset,
-			  const SIMD_double &fx, const SIMD_double &fy,
-			  const SIMD_double &fz, const SIMD_double &fx2,
-			  const SIMD_double &fy2, const SIMD_double &fz2) {
+                          const SIMD_double &fx, const SIMD_double &fy,
+                          const SIMD_double &fz, const SIMD_double &fx2,
+                          const SIMD_double &fy2, const SIMD_double &fz2) {
     const int offset = foffset >> 1;
     double *p = pr;
     SIMD_double t;
@@ -1214,14 +1214,14 @@
     SIMD_store(p,t);
   }
 
-  inline void SIMD_accumulate3(const SIMD_mask &kmask, const SIMD_float &fjx, 
-			       const SIMD_float &fjy, const SIMD_float &fjz,
-			       SIMD_float &fxtmp, SIMD_float &fytmp,
-			       SIMD_float &fztmp, SIMD_float &fjxtmp,
-			       SIMD_float &fjytmp, SIMD_float &fjztmp,
-			       SIMD_float &fxtmp2, SIMD_float &fytmp2,
-			       SIMD_float &fztmp2, SIMD_float &fjxtmp2,
-			       SIMD_float &fjytmp2, SIMD_float &fjztmp2) {
+  inline void SIMD_accumulate3(const SIMD_mask &kmask, const SIMD_float &fjx,
+                               const SIMD_float &fjy, const SIMD_float &fjz,
+                               SIMD_float &fxtmp, SIMD_float &fytmp,
+                               SIMD_float &fztmp, SIMD_float &fjxtmp,
+                               SIMD_float &fjytmp, SIMD_float &fjztmp,
+                               SIMD_float &fxtmp2, SIMD_float &fytmp2,
+                               SIMD_float &fztmp2, SIMD_float &fjxtmp2,
+                               SIMD_float &fjytmp2, SIMD_float &fjztmp2) {
     fxtmp = SIMD_sub(fxtmp, kmask, fxtmp, fjx);
     fjxtmp = SIMD_sub(fjxtmp, kmask, fjxtmp, fjx);
     fytmp = SIMD_sub(fytmp, kmask, fytmp, fjy);
@@ -1230,14 +1230,14 @@
     fjztmp = SIMD_sub(fjztmp, kmask, fjztmp, fjz);
   }
 
-  inline void SIMD_accumulate3(const SIMD_mask &kmask, const SIMD_double &fjx, 
-			       const SIMD_double &fjy, const SIMD_double &fjz,
-			       SIMD_double &fxtmp, SIMD_double &fytmp,
-			       SIMD_double &fztmp, SIMD_double &fjxtmp,
-			       SIMD_double &fjytmp, SIMD_double &fjztmp,
-			       SIMD_double &fxtmp2, SIMD_double &fytmp2,
-			       SIMD_double &fztmp2, SIMD_double &fjxtmp2,
-			       SIMD_double &fjytmp2, SIMD_double &fjztmp2) {
+  inline void SIMD_accumulate3(const SIMD_mask &kmask, const SIMD_double &fjx,
+                               const SIMD_double &fjy, const SIMD_double &fjz,
+                               SIMD_double &fxtmp, SIMD_double &fytmp,
+                               SIMD_double &fztmp, SIMD_double &fjxtmp,
+                               SIMD_double &fjytmp, SIMD_double &fjztmp,
+                               SIMD_double &fxtmp2, SIMD_double &fytmp2,
+                               SIMD_double &fztmp2, SIMD_double &fjxtmp2,
+                               SIMD_double &fjytmp2, SIMD_double &fjztmp2) {
     fxtmp = SIMD_sub(fxtmp, kmask, fxtmp, fjx);
     fjxtmp = SIMD_sub(fjxtmp, kmask, fjxtmp, fjx);
     fytmp = SIMD_sub(fytmp, kmask, fytmp, fjy);
@@ -1246,20 +1246,20 @@
     fjztmp = SIMD_sub(fjztmp, kmask, fjztmp, fjz);
   }
 
-  inline void SIMD_accumulate3(const SIMD_mask &kmask, const SIMD_float &fjx, 
-			       const SIMD_float &fjy, const SIMD_float &fjz,
-			       SIMD_double &fxtmp, SIMD_double &fytmp,
-			       SIMD_double &fztmp, SIMD_double &fjxtmp,
-			       SIMD_double &fjytmp, SIMD_double &fjztmp,
-			       SIMD_double &fxtmp2, SIMD_double &fytmp2,
-			       SIMD_double &fztmp2, SIMD_double &fjxtmp2,
-			       SIMD_double &fjytmp2, SIMD_double &fjztmp2) {
+  inline void SIMD_accumulate3(const SIMD_mask &kmask, const SIMD_float &fjx,
+                               const SIMD_float &fjy, const SIMD_float &fjz,
+                               SIMD_double &fxtmp, SIMD_double &fytmp,
+                               SIMD_double &fztmp, SIMD_double &fjxtmp,
+                               SIMD_double &fjytmp, SIMD_double &fjztmp,
+                               SIMD_double &fxtmp2, SIMD_double &fytmp2,
+                               SIMD_double &fztmp2, SIMD_double &fjxtmp2,
+                               SIMD_double &fjytmp2, SIMD_double &fjztmp2) {
     SIMD_mask kmask2 = kmask >> 8;
     SIMD_double delfd = _mm512_cvtps_pd(_mm512_castps512_ps256(fjx));
     fxtmp = SIMD_sub(fxtmp, kmask, fxtmp, delfd);
     fjxtmp = SIMD_sub(fjxtmp, kmask, fjxtmp, delfd);
     delfd = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(fjx,fjx,238)));
+                                _mm512_shuffle_f32x4(fjx,fjx,238)));
     fxtmp2 = SIMD_sub(fxtmp2, kmask2, fxtmp2, delfd);
     fjxtmp2 = SIMD_sub(fjxtmp2, kmask2, fjxtmp2, delfd);
 
@@ -1267,7 +1267,7 @@
     fytmp = SIMD_sub(fytmp, kmask, fytmp, delfd);
     fjytmp = SIMD_sub(fjytmp, kmask, fjytmp, delfd);
     delfd = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(fjy,fjy,238)));
+                                _mm512_shuffle_f32x4(fjy,fjy,238)));
     fytmp2 = SIMD_sub(fytmp2, kmask2, fytmp2, delfd);
     fjytmp2 = SIMD_sub(fjytmp2, kmask2, fjytmp2, delfd);
 
@@ -1275,22 +1275,22 @@
     fztmp = SIMD_sub(fztmp, kmask, fztmp, delfd);
     fjztmp = SIMD_sub(fjztmp, kmask, fjztmp, delfd);
     delfd = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(fjz,fjz,238)));
+                                _mm512_shuffle_f32x4(fjz,fjz,238)));
     fztmp2 = SIMD_sub(fztmp2, kmask2, fztmp2, delfd);
     fjztmp2 = SIMD_sub(fjztmp2, kmask2, fjztmp2, delfd);
   }
 
-  inline void SIMD_acc_cache3(const SIMD_mask &kmask, const SIMD_float &fjx, 
-			      const SIMD_float &fjy, const SIMD_float &fjz,
-			      const SIMD_float &fkx, const SIMD_float &fky,
-			      const SIMD_float &fkz,
-			      SIMD_float &fxtmp, SIMD_float &fytmp,
-			      SIMD_float &fztmp, SIMD_float &fjxtmp,
-			      SIMD_float &fjytmp, SIMD_float &fjztmp,
-			      SIMD_float &fxtmp2, SIMD_float &fytmp2,
-			      SIMD_float &fztmp2, SIMD_float &fjxtmp2,
-			      SIMD_float &fjytmp2, SIMD_float &fjztmp2,
-			      float *pr, const int offset) {
+  inline void SIMD_acc_cache3(const SIMD_mask &kmask, const SIMD_float &fjx,
+                              const SIMD_float &fjy, const SIMD_float &fjz,
+                              const SIMD_float &fkx, const SIMD_float &fky,
+                              const SIMD_float &fkz,
+                              SIMD_float &fxtmp, SIMD_float &fytmp,
+                              SIMD_float &fztmp, SIMD_float &fjxtmp,
+                              SIMD_float &fjytmp, SIMD_float &fjztmp,
+                              SIMD_float &fxtmp2, SIMD_float &fytmp2,
+                              SIMD_float &fztmp2, SIMD_float &fjxtmp2,
+                              SIMD_float &fjytmp2, SIMD_float &fjztmp2,
+                              float *pr, const int offset) {
     fxtmp = SIMD_sub(fxtmp, kmask, fxtmp, fjx - fkx);
     fjxtmp = SIMD_sub(fjxtmp, kmask, fjxtmp, fjx);
     fytmp = SIMD_sub(fytmp, kmask, fytmp, fjy - fky);
@@ -1312,17 +1312,17 @@
     SIMD_store(p, t);
   }
 
-  inline void SIMD_acc_cache3(const SIMD_mask &kmask, const SIMD_double &fjx, 
-			      const SIMD_double &fjy, const SIMD_double &fjz,
-			      const SIMD_double &fkx, const SIMD_double &fky,
-			      const SIMD_double &fkz,
-			      SIMD_double &fxtmp, SIMD_double &fytmp,
-			      SIMD_double &fztmp, SIMD_double &fjxtmp,
-			      SIMD_double &fjytmp, SIMD_double &fjztmp,
-			      SIMD_double &fxtmp2, SIMD_double &fytmp2,
-			      SIMD_double &fztmp2, SIMD_double &fjxtmp2,
-			      SIMD_double &fjytmp2, SIMD_double &fjztmp2,
-			      double *pr, const int offset) {
+  inline void SIMD_acc_cache3(const SIMD_mask &kmask, const SIMD_double &fjx,
+                              const SIMD_double &fjy, const SIMD_double &fjz,
+                              const SIMD_double &fkx, const SIMD_double &fky,
+                              const SIMD_double &fkz,
+                              SIMD_double &fxtmp, SIMD_double &fytmp,
+                              SIMD_double &fztmp, SIMD_double &fjxtmp,
+                              SIMD_double &fjytmp, SIMD_double &fjztmp,
+                              SIMD_double &fxtmp2, SIMD_double &fytmp2,
+                              SIMD_double &fztmp2, SIMD_double &fjxtmp2,
+                              SIMD_double &fjytmp2, SIMD_double &fjztmp2,
+                              double *pr, const int offset) {
     fxtmp = SIMD_sub(fxtmp, kmask, fxtmp, fjx - fkx);
     fjxtmp = SIMD_sub(fjxtmp, kmask, fjxtmp, fjx);
     fytmp = SIMD_sub(fytmp, kmask, fytmp, fjy - fky);
@@ -1344,17 +1344,17 @@
     SIMD_store(p, t);
   }
 
-  inline void SIMD_acc_cache3(const SIMD_mask &kmask, const SIMD_float &fjx, 
-			      const SIMD_float &fjy, const SIMD_float &fjz,
-			      const SIMD_float &fkx, const SIMD_float &fky,
-			      const SIMD_float &fkz,
-			      SIMD_double &fxtmp, SIMD_double &fytmp,
-			      SIMD_double &fztmp, SIMD_double &fjxtmp,
-			      SIMD_double &fjytmp, SIMD_double &fjztmp,
-			      SIMD_double &fxtmp2, SIMD_double &fytmp2,
-			      SIMD_double &fztmp2, SIMD_double &fjxtmp2,
-			      SIMD_double &fjytmp2, SIMD_double &fjztmp2,
-			      double *pr, const int foffset) {
+  inline void SIMD_acc_cache3(const SIMD_mask &kmask, const SIMD_float &fjx,
+                              const SIMD_float &fjy, const SIMD_float &fjz,
+                              const SIMD_float &fkx, const SIMD_float &fky,
+                              const SIMD_float &fkz,
+                              SIMD_double &fxtmp, SIMD_double &fytmp,
+                              SIMD_double &fztmp, SIMD_double &fjxtmp,
+                              SIMD_double &fjytmp, SIMD_double &fjztmp,
+                              SIMD_double &fxtmp2, SIMD_double &fytmp2,
+                              SIMD_double &fztmp2, SIMD_double &fjxtmp2,
+                              SIMD_double &fjytmp2, SIMD_double &fjztmp2,
+                              double *pr, const int foffset) {
     SIMD_mask kmask2 = kmask >> 8;
     const int offset = foffset >> 1;
     double *p = pr;
@@ -1368,9 +1368,9 @@
     fxtmp = SIMD_sub(fxtmp, kmask, fxtmp, delfd - delfdk);
     fjxtmp = SIMD_sub(fjxtmp, kmask, fjxtmp, delfd);
     delfd = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(fjx,fjx,238)));
+                                _mm512_shuffle_f32x4(fjx,fjx,238)));
     delfdk = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(fkx,fkx,238)));
+                                _mm512_shuffle_f32x4(fkx,fkx,238)));
     p = p + offset;
     t = SIMD_load(p);
     t = t + delfdk;
@@ -1387,9 +1387,9 @@
     fytmp = SIMD_sub(fytmp, kmask, fytmp, delfd - delfdk);
     fjytmp = SIMD_sub(fjytmp, kmask, fjytmp, delfd);
     delfd = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(fjy,fjy,238)));
+                                _mm512_shuffle_f32x4(fjy,fjy,238)));
     delfdk = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(fky,fky,238)));
+                                _mm512_shuffle_f32x4(fky,fky,238)));
     p = p + offset;
     t = SIMD_load(p);
     t = t + delfdk;
@@ -1406,9 +1406,9 @@
     fztmp = SIMD_sub(fztmp, kmask, fztmp, delfd - delfdk);
     fjztmp = SIMD_sub(fjztmp, kmask, fjztmp, delfd);
     delfd = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(fjz,fjz,238)));
+                                _mm512_shuffle_f32x4(fjz,fjz,238)));
     delfdk = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(fkz,fkz,238)));
+                                _mm512_shuffle_f32x4(fkz,fkz,238)));
     p = p + offset;
     t = SIMD_load(p);
     t = t + delfdk;
@@ -1417,11 +1417,11 @@
     fjztmp2 = SIMD_sub(fjztmp2, kmask2, fjztmp2, delfd);
   }
 
-  inline void SIMD_acc_energy3(const SIMD_mask &hmask, 
-			       const SIMD_float &evdwl, const int eatom,
-			       SIMD_float &sevdwl, SIMD_float &fwtmp,
-			       SIMD_float &fjtmp, SIMD_float &fwtmp2,
-			       SIMD_float &fjtmp2) {
+  inline void SIMD_acc_energy3(const SIMD_mask &hmask,
+                               const SIMD_float &evdwl, const int eatom,
+                               SIMD_float &sevdwl, SIMD_float &fwtmp,
+                               SIMD_float &fjtmp, SIMD_float &fwtmp2,
+                               SIMD_float &fjtmp2) {
     sevdwl = SIMD_add(sevdwl, hmask, sevdwl, evdwl);
     if (eatom) {
       const SIMD_float hevdwl = evdwl * (float)0.5;
@@ -1430,11 +1430,11 @@
     }
   }
 
-  inline void SIMD_acc_energy3(const SIMD_mask &hmask, 
-			       const SIMD_double &evdwl, const int eatom,
-			       SIMD_double &sevdwl, SIMD_double &fwtmp,
-			       SIMD_double &fjtmp, SIMD_double &fwtmp2,
-			       SIMD_double &fjtmp2) {
+  inline void SIMD_acc_energy3(const SIMD_mask &hmask,
+                               const SIMD_double &evdwl, const int eatom,
+                               SIMD_double &sevdwl, SIMD_double &fwtmp,
+                               SIMD_double &fjtmp, SIMD_double &fwtmp2,
+                               SIMD_double &fjtmp2) {
     sevdwl = SIMD_add(sevdwl, hmask, sevdwl, evdwl);
     if (eatom) {
       const SIMD_double hevdwl = evdwl * (double)0.5;
@@ -1443,11 +1443,11 @@
     }
   }
 
-  inline void SIMD_acc_energy3(const SIMD_mask &hmask, 
-			       const SIMD_float &evdwl, const int eatom,
-			       SIMD_double &sevdwl, SIMD_double &fwtmp,
-			       SIMD_double &fjtmp, SIMD_double &fwtmp2,
-			       SIMD_double &fjtmp2) {
+  inline void SIMD_acc_energy3(const SIMD_mask &hmask,
+                               const SIMD_float &evdwl, const int eatom,
+                               SIMD_double &sevdwl, SIMD_double &fwtmp,
+                               SIMD_double &fjtmp, SIMD_double &fwtmp2,
+                               SIMD_double &fjtmp2) {
     SIMD_double evdwld;
     evdwld = _mm512_cvtps_pd(_mm512_castps512_ps256(evdwl));
     sevdwl = SIMD_add(sevdwl, hmask, sevdwl, evdwld);
@@ -1458,7 +1458,7 @@
     }
     SIMD_mask hmask2 = hmask >> 8;
     evdwld = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(evdwl,evdwl,238)));
+                                _mm512_shuffle_f32x4(evdwl,evdwl,238)));
     sevdwl = SIMD_add(sevdwl, hmask2, sevdwl, evdwld);
     if (eatom) {
       const SIMD_double hevdwl = evdwld * (double)0.5;
@@ -1467,48 +1467,48 @@
     }
   }
 
-  inline void SIMD_acc_three(const SIMD_mask &hmask, const SIMD_float &facrad, 
-			     const int eatom, SIMD_float &sevdwl, 
-			     SIMD_float &fwtmp, SIMD_float &fjtmp, 
-			     SIMD_float &fwtmp2, SIMD_float &fjtmp2, 
-			     const SIMD_int &k, float *force) {
+  inline void SIMD_acc_three(const SIMD_mask &hmask, const SIMD_float &facrad,
+                             const int eatom, SIMD_float &sevdwl,
+                             SIMD_float &fwtmp, SIMD_float &fjtmp,
+                             SIMD_float &fwtmp2, SIMD_float &fjtmp2,
+                             const SIMD_int &k, float *force) {
     sevdwl = SIMD_add(sevdwl, hmask, sevdwl, facrad);
     if (eatom) {
       SIMD_float hevdwl = facrad * SIMD_set((float)0.33333333);
       fwtmp = SIMD_add(fwtmp, hmask, fwtmp, hevdwl);
       fjtmp = SIMD_add(fjtmp, hmask, fjtmp, hevdwl);
       SIMD_conflict_pi_reduce1(hmask, k, hevdwl);
-      SIMD_float keng = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), hmask, 
-						 k, force + 3, _MM_SCALE_1);
+      SIMD_float keng = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), hmask,
+                                                 k, force + 3, _MM_SCALE_1);
       keng = keng + hevdwl;
       _mm512_mask_i32scatter_ps(force + 3, hmask, k, keng, _MM_SCALE_1);
     }
   }
 
   inline void SIMD_acc_three(const SIMD_mask &hmask, const SIMD_double &facrad,
-			     const int eatom, SIMD_double &sevdwl, 
-			     SIMD_double &fwtmp, SIMD_double &fjtmp, 
-			     SIMD_double &fwtmp2, SIMD_double &fjtmp2, 
-			     const SIMD_int &k, double *force) {
+                             const int eatom, SIMD_double &sevdwl,
+                             SIMD_double &fwtmp, SIMD_double &fjtmp,
+                             SIMD_double &fwtmp2, SIMD_double &fjtmp2,
+                             const SIMD_int &k, double *force) {
     sevdwl = SIMD_add(sevdwl, hmask, sevdwl, facrad);
     if (eatom) {
       SIMD_double hevdwl = facrad * SIMD_set((double)0.33333333);
       fwtmp = SIMD_add(fwtmp, hmask, fwtmp, hevdwl);
       fjtmp = SIMD_add(fjtmp, hmask, fjtmp, hevdwl);
       SIMD_conflict_pi_reduce1(hmask, k, hevdwl);
-      SIMD_double keng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), 
-						    hmask, k, force + 3, 
-						    _MM_SCALE_2);
+      SIMD_double keng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(),
+                                                    hmask, k, force + 3,
+                                                    _MM_SCALE_2);
       keng = keng + hevdwl;
       _mm512_mask_i32loscatter_pd(force + 3, hmask, k, keng, _MM_SCALE_2);
     }
   }
 
-  inline void SIMD_acc_three(const SIMD_mask &hmask, const SIMD_float &facrad, 
-			     const int eatom, SIMD_double &sevdwl, 
-			     SIMD_double &fwtmp, SIMD_double &fjtmp, 
-			     SIMD_double &fwtmp2, SIMD_double &fjtmp2, 
-			     const SIMD_int &k, double *force) {
+  inline void SIMD_acc_three(const SIMD_mask &hmask, const SIMD_float &facrad,
+                             const int eatom, SIMD_double &sevdwl,
+                             SIMD_double &fwtmp, SIMD_double &fjtmp,
+                             SIMD_double &fwtmp2, SIMD_double &fjtmp2,
+                             const SIMD_int &k, double *force) {
     SIMD_double facradd;
     facradd = _mm512_cvtps_pd(_mm512_castps512_ps256(facrad));
     sevdwl = SIMD_add(sevdwl, hmask, sevdwl, facradd);
@@ -1517,15 +1517,15 @@
       fwtmp = SIMD_add(fwtmp, hmask, fwtmp, hevdwl);
       fjtmp = SIMD_add(fjtmp, hmask, fjtmp, hevdwl);
       SIMD_conflict_pi_reduce1(hmask, k, hevdwl);
-      SIMD_double keng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), 
-						    hmask, k, force + 3, 
-						    _MM_SCALE_2);
+      SIMD_double keng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(),
+                                                    hmask, k, force + 3,
+                                                    _MM_SCALE_2);
       keng = keng + hevdwl;
       _mm512_mask_i32loscatter_pd(force + 3, hmask, k, keng, _MM_SCALE_2);
     }
     SIMD_mask hmask2 = hmask >> 8;
     facradd = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(facrad,facrad,238)));
+                                _mm512_shuffle_f32x4(facrad,facrad,238)));
     sevdwl = SIMD_add(sevdwl, hmask2, sevdwl, facradd);
     if (eatom) {
       SIMD_double hevdwl = facradd * SIMD_set((double)0.33333333);
@@ -1533,20 +1533,20 @@
       fjtmp2 = SIMD_add(fjtmp2, hmask2, fjtmp2, hevdwl);
       SIMD_int k2 = _mm512_shuffle_i32x4(k, k, 238);
       SIMD_conflict_pi_reduce1(hmask2, k2, hevdwl);
-      SIMD_double keng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), 
-						    hmask2, k2, force + 3, 
-						    _MM_SCALE_2);
+      SIMD_double keng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(),
+                                                    hmask2, k2, force + 3,
+                                                    _MM_SCALE_2);
       keng = keng + hevdwl;
       _mm512_mask_i32loscatter_pd(force + 3, hmask2, k2, keng, _MM_SCALE_2);
     }
   }
 
-  inline void SIMD_ev_tally_nbor(const SIMD_mask &m, const int vflag, 
-				 const float ev_pre,
-  	         const SIMD_float &fpair, const SIMD_float &delx,
-		 const SIMD_float &dely,  const SIMD_float &delz,
-		 SIMD_float &sv0, SIMD_float &sv1, SIMD_float &sv2,
-		 SIMD_float &sv3, SIMD_float &sv4, SIMD_float &sv5) {
+  inline void SIMD_ev_tally_nbor(const SIMD_mask &m, const int vflag,
+                                 const float ev_pre,
+                 const SIMD_float &fpair, const SIMD_float &delx,
+                 const SIMD_float &dely,  const SIMD_float &delz,
+                 SIMD_float &sv0, SIMD_float &sv1, SIMD_float &sv2,
+                 SIMD_float &sv3, SIMD_float &sv4, SIMD_float &sv5) {
     if (vflag == 1) {
       const SIMD_float prefpair = SIMD_set(ev_pre) * fpair;
       sv0 = SIMD_add(sv0, m, sv0, delx * delx * prefpair);
@@ -1558,12 +1558,12 @@
     }
   }
 
-  inline void SIMD_ev_tally_nbor(const SIMD_mask &m, const int vflag, 
-				 const double ev_pre,
-  	         const SIMD_double &fpair, const SIMD_double &delx,
-		 const SIMD_double &dely,  const SIMD_double &delz,
-		 SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
-		 SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
+  inline void SIMD_ev_tally_nbor(const SIMD_mask &m, const int vflag,
+                                 const double ev_pre,
+                 const SIMD_double &fpair, const SIMD_double &delx,
+                 const SIMD_double &dely,  const SIMD_double &delz,
+                 SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
+                 SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
     if (vflag == 1) {
       const SIMD_double prefpair = SIMD_set(ev_pre) * fpair;
       sv0 = SIMD_add(sv0, m, sv0, delx * delx * prefpair);
@@ -1575,12 +1575,12 @@
     }
   }
 
-  inline void SIMD_ev_tally_nbor(const SIMD_mask &m, const int vflag, 
-				 const float ev_pre,
-  	         const SIMD_float &fpair, const SIMD_float &delx,
-		 const SIMD_float &dely,  const SIMD_float &delz,
-		 SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
-		 SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
+  inline void SIMD_ev_tally_nbor(const SIMD_mask &m, const int vflag,
+                                 const float ev_pre,
+                 const SIMD_float &fpair, const SIMD_float &delx,
+                 const SIMD_float &dely,  const SIMD_float &delz,
+                 SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
+                 SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
     if (vflag == 1) {
       const SIMD_mask m2 = m >> 8;
       const SIMD_float prefpair = SIMD_set(ev_pre) * fpair;
@@ -1588,55 +1588,55 @@
       SIMD_double dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
       sv0 = SIMD_add(sv0, m, sv0, dpaird);
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(dpair,dpair,238)));
+                                _mm512_shuffle_f32x4(dpair,dpair,238)));
       sv0 = SIMD_add(sv0, m2, sv0, dpaird);
 
       dpair = dely * dely * prefpair;
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
       sv1 = SIMD_add(sv1, m, sv1, dpaird);
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(dpair,dpair,238)));
+                                _mm512_shuffle_f32x4(dpair,dpair,238)));
       sv1 = SIMD_add(sv1, m2, sv1, dpaird);
 
       dpair = delz * delz * prefpair;
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
       sv2 = SIMD_add(sv2, m, sv2, dpaird);
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(dpair,dpair,238)));
+                                _mm512_shuffle_f32x4(dpair,dpair,238)));
       sv2 = SIMD_add(sv2, m2, sv2, dpaird);
 
       dpair = delx * dely * prefpair;
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
       sv3 = SIMD_add(sv3, m, sv3, dpaird);
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(dpair,dpair,238)));
+                                _mm512_shuffle_f32x4(dpair,dpair,238)));
       sv3 = SIMD_add(sv3, m2, sv3, dpaird);
 
       dpair = delx * delz * prefpair;
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
       sv4 = SIMD_add(sv4, m, sv4, dpaird);
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(dpair,dpair,238)));
+                                _mm512_shuffle_f32x4(dpair,dpair,238)));
       sv4 = SIMD_add(sv4, m2, sv4, dpaird);
 
       dpair = dely * delz * prefpair;
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
       sv5 = SIMD_add(sv5, m, sv5, dpaird);
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(dpair,dpair,238)));
+                                _mm512_shuffle_f32x4(dpair,dpair,238)));
       sv5 = SIMD_add(sv5, m2, sv5, dpaird);
     }
   }
 
-  inline void SIMD_ev_tally_nbor3v(const SIMD_mask &m, const int vflag, 
-		 const SIMD_float &fj0, const SIMD_float &fj1,  
-   	         const SIMD_float &fj2, const SIMD_float &fk0,
-   	         const SIMD_float &fk1, const SIMD_float &fk2,
+  inline void SIMD_ev_tally_nbor3v(const SIMD_mask &m, const int vflag,
+                 const SIMD_float &fj0, const SIMD_float &fj1,
+                 const SIMD_float &fj2, const SIMD_float &fk0,
+                 const SIMD_float &fk1, const SIMD_float &fk2,
                  const SIMD_float &delx, const SIMD_float &dely,
                  const SIMD_float &delz, const SIMD_float &delr2x,
                  const SIMD_float &delr2y, const SIMD_float &delr2z,
-		 SIMD_float &sv0, SIMD_float &sv1, SIMD_float &sv2,
-		 SIMD_float &sv3, SIMD_float &sv4, SIMD_float &sv5) {
+                 SIMD_float &sv0, SIMD_float &sv1, SIMD_float &sv2,
+                 SIMD_float &sv3, SIMD_float &sv4, SIMD_float &sv5) {
     if (vflag == 1) {
       sv0 = SIMD_add(sv0, m, sv0, delx * fj0 + delr2x * fk0);
       sv1 = SIMD_add(sv1, m, sv1, dely * fj1 + delr2y * fk1);
@@ -1647,15 +1647,15 @@
     }
   }
 
-  inline void SIMD_ev_tally_nbor3v(const SIMD_mask &m, const int vflag, 
-		 const SIMD_double &fj0, const SIMD_double &fj1,  
-		 const SIMD_double &fj2, const SIMD_double &fk0,  
-		 const SIMD_double &fk1, const SIMD_double &fk2,  
-		 const SIMD_double &delx, const SIMD_double &dely,
-		 const SIMD_double &delz, const SIMD_double &delr2x,
-		 const SIMD_double &delr2y, const SIMD_double &delr2z,
-		 SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
-		 SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
+  inline void SIMD_ev_tally_nbor3v(const SIMD_mask &m, const int vflag,
+                 const SIMD_double &fj0, const SIMD_double &fj1,
+                 const SIMD_double &fj2, const SIMD_double &fk0,
+                 const SIMD_double &fk1, const SIMD_double &fk2,
+                 const SIMD_double &delx, const SIMD_double &dely,
+                 const SIMD_double &delz, const SIMD_double &delr2x,
+                 const SIMD_double &delr2y, const SIMD_double &delr2z,
+                 SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
+                 SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
     if (vflag == 1) {
       sv0 = SIMD_add(sv0, m, sv0, delx * fj0 + delr2x * fk0);
       sv1 = SIMD_add(sv1, m, sv1, dely * fj1 + delr2y * fk1);
@@ -1666,62 +1666,62 @@
     }
   }
 
-  inline void SIMD_ev_tally_nbor3v(const SIMD_mask &m, const int vflag, 
-		 const SIMD_float &fj0, const SIMD_float &fj1,  
-   	         const SIMD_float &fj2, const SIMD_float &fk0,
-   	         const SIMD_float &fk1, const SIMD_float &fk2,
+  inline void SIMD_ev_tally_nbor3v(const SIMD_mask &m, const int vflag,
+                 const SIMD_float &fj0, const SIMD_float &fj1,
+                 const SIMD_float &fj2, const SIMD_float &fk0,
+                 const SIMD_float &fk1, const SIMD_float &fk2,
                  const SIMD_float &delx, const SIMD_float &dely,
                  const SIMD_float &delz, const SIMD_float &delr2x,
                  const SIMD_float &delr2y, const SIMD_float &delr2z,
-		 SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
-		 SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
+                 SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
+                 SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
     if (vflag == 1) {
       const SIMD_mask m2 = m >> 8;
       SIMD_float dpair = delx * fj0 + delr2x * fk0;
       SIMD_double dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
       sv0 = SIMD_add(sv0, m, sv0, dpaird);
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(dpair,dpair,238)));
+                                _mm512_shuffle_f32x4(dpair,dpair,238)));
       sv0 = SIMD_add(sv0, m2, sv0, dpaird);
 
       dpair = dely * fj1 + delr2y * fk1;
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
       sv1 = SIMD_add(sv1, m, sv1, dpaird);
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
-			      _mm512_shuffle_f32x4(dpair,dpair,238)));
+                              _mm512_shuffle_f32x4(dpair,dpair,238)));
       sv1 = SIMD_add(sv1, m2, sv1, dpaird);
 
       dpair = delz * fj2 + delr2z * fk2;
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
       sv2 = SIMD_add(sv2, m, sv2, dpaird);
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
-			      _mm512_shuffle_f32x4(dpair,dpair,238)));
+                              _mm512_shuffle_f32x4(dpair,dpair,238)));
       sv2 = SIMD_add(sv2, m2, sv2, dpaird);
 
       dpair = delx * fj1 + delr2x * fk1;
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
       sv3 = SIMD_add(sv3, m, sv3, dpaird);
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
-			      _mm512_shuffle_f32x4(dpair,dpair,238)));
+                              _mm512_shuffle_f32x4(dpair,dpair,238)));
       sv3 = SIMD_add(sv3, m2, sv3, dpaird);
 
       dpair = delx * fj2 + delr2x * fk2;
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
       sv4 = SIMD_add(sv4, m, sv4, dpaird);
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
-			      _mm512_shuffle_f32x4(dpair,dpair,238)));
+                              _mm512_shuffle_f32x4(dpair,dpair,238)));
       sv4 = SIMD_add(sv4, m2, sv4, dpaird);
 
       dpair = dely * fj2 + delr2y * fk2;
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
       sv5 = SIMD_add(sv5, m, sv5, dpaird);
       dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
-			      _mm512_shuffle_f32x4(dpair,dpair,238)));
+                              _mm512_shuffle_f32x4(dpair,dpair,238)));
       sv5 = SIMD_add(sv5, m2, sv5, dpaird);
     }
   }
 
-  inline void SIMD_safe_force_accumulate(const SIMD_mask &rmask, 
+  inline void SIMD_safe_force_accumulate(const SIMD_mask &rmask,
          float *force, const SIMD_int &joffset, SIMD_float &amx,
          SIMD_float &amy, SIMD_float &amz, SIMD_float &fxtmp,
          SIMD_float &fytmp, SIMD_float &fztmp, SIMD_float &fxtmp2,
@@ -1733,10 +1733,10 @@
     SIMD_jforce_update(rmask, force, joffset, amx, amy, amz);
   }
 
-  inline void SIMD_safe_force_accumulate(const SIMD_mask &rmask, 
+  inline void SIMD_safe_force_accumulate(const SIMD_mask &rmask,
          double *force, const SIMD_int &joffset, SIMD_double &amx,
          SIMD_double &amy, SIMD_double &amz, SIMD_double &fxtmp,
-         SIMD_double &fytmp, SIMD_double &fztmp, SIMD_double &fxtmp2, 
+         SIMD_double &fytmp, SIMD_double &fztmp, SIMD_double &fxtmp2,
          SIMD_double &fytmp2, SIMD_double &fztmp2) {
     fxtmp = SIMD_add(fxtmp, rmask, fxtmp, amx);
     fytmp = SIMD_add(fytmp, rmask, fytmp, amy);
@@ -1745,10 +1745,10 @@
     SIMD_jforce_update(rmask, force, joffset, amx, amy, amz);
   }
 
-  inline void SIMD_safe_force_accumulate(const SIMD_mask &rmask, 
+  inline void SIMD_safe_force_accumulate(const SIMD_mask &rmask,
          double *force, const SIMD_int &joffset, SIMD_float &amx,
          SIMD_float &amy, SIMD_float &amz, SIMD_double &fxtmp,
-         SIMD_double &fytmp, SIMD_double &fztmp, SIMD_double &fxtmp2, 
+         SIMD_double &fytmp, SIMD_double &fztmp, SIMD_double &fxtmp2,
          SIMD_double &fytmp2, SIMD_double &fztmp2) {
     SIMD_double amxd, amyd, amzd;
     amxd = _mm512_cvtps_pd(_mm512_castps512_ps256(amx));
@@ -1762,7 +1762,7 @@
 
     SIMD_mask rmask2 = rmask >> 8;
     amxd = _mm512_cvtps_pd(_mm512_castps512_ps256(
-				_mm512_shuffle_f32x4(amx,amx,238)));
+                                _mm512_shuffle_f32x4(amx,amx,238)));
     fxtmp2 = SIMD_add(fxtmp2, rmask2, fxtmp2, amxd);
     amyd = _mm512_cvtps_pd(_mm512_castps512_ps256(
                                 _mm512_shuffle_f32x4(amy,amy,238)));
@@ -1776,57 +1776,57 @@
   }
 
   inline void SIMD_iforce_update(const SIMD_mask &m, float *force,
-				 const SIMD_int &i, const SIMD_float &fx,
-				 const SIMD_float &fy, const SIMD_float &fz,
-				 const int EVFLAG, const int eatom,
-				 const SIMD_float &fwtmp) {
+                                 const SIMD_int &i, const SIMD_float &fx,
+                                 const SIMD_float &fy, const SIMD_float &fz,
+                                 const int EFLAG, const int eatom,
+                                 const SIMD_float &fwtmp) {
     SIMD_float jfrc;
-    jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force, 
-				    _MM_SCALE_1);
+    jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force,
+                                    _MM_SCALE_1);
     jfrc = jfrc + fx;
     _mm512_mask_i32scatter_ps(force, m, i, jfrc, _MM_SCALE_1);
-    jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 1, 
-				    _MM_SCALE_1);
+    jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 1,
+                                    _MM_SCALE_1);
     jfrc = jfrc + fy;
     _mm512_mask_i32scatter_ps(force+1, m, i, jfrc, _MM_SCALE_1);
     jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 2,
-				    _MM_SCALE_1);
+                                    _MM_SCALE_1);
     jfrc = jfrc + fz;
     _mm512_mask_i32scatter_ps(force+2, m, i, jfrc, _MM_SCALE_1);
-    if (EVFLAG) {
+    if (EFLAG) {
       if (eatom) {
-	jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 3,
-					_MM_SCALE_1);
-	jfrc = jfrc + fwtmp;
-	_mm512_mask_i32scatter_ps(force+3, m, i, jfrc, _MM_SCALE_1);
+        jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 3,
+                                        _MM_SCALE_1);
+        jfrc = jfrc + fwtmp;
+        _mm512_mask_i32scatter_ps(force+3, m, i, jfrc, _MM_SCALE_1);
       }
     }
   }
 
   inline void SIMD_iforce_update(const SIMD_mask &m, double *force,
-				 const SIMD_int &i, const SIMD_double &fx,
-				 const SIMD_double &fy, const SIMD_double &fz,
-				 const int EVFLAG, const int eatom,
-				 const SIMD_double &fwtmp) {
+                                 const SIMD_int &i, const SIMD_double &fx,
+                                 const SIMD_double &fy, const SIMD_double &fz,
+                                 const int EFLAG, const int eatom,
+                                 const SIMD_double &fwtmp) {
     SIMD_double jfrc;
-    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force, 
-				      _MM_SCALE_2);
+    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force,
+                                      _MM_SCALE_2);
     jfrc = jfrc + fx;
     _mm512_mask_i32loscatter_pd(force, m, i, jfrc, _MM_SCALE_2);
-    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 1, 
-				      _MM_SCALE_2);
+    jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 1,
+                                      _MM_SCALE_2);
     jfrc = jfrc + fy;
     _mm512_mask_i32loscatter_pd(force+1, m, i, jfrc, _MM_SCALE_2);
     jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 2,
-				      _MM_SCALE_2);
+                                      _MM_SCALE_2);
     jfrc = jfrc + fz;
     _mm512_mask_i32loscatter_pd(force+2, m, i, jfrc, _MM_SCALE_2);
-    if (EVFLAG) {
+    if (EFLAG) {
       if (eatom) {
-	jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, 
-					  force + 3, _MM_SCALE_2);
-	jfrc = jfrc + fwtmp;
-	_mm512_mask_i32loscatter_pd(force+3, m, i, jfrc, _MM_SCALE_2);
+        jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i,
+                                          force + 3, _MM_SCALE_2);
+        jfrc = jfrc + fwtmp;
+        _mm512_mask_i32loscatter_pd(force+3, m, i, jfrc, _MM_SCALE_2);
       }
     }
   }
@@ -1834,8 +1834,8 @@
   #ifdef SW_GATHER_TEST
   template <class atom_t>
   inline void SIMD_atom_gather(const SIMD_mask &m, const atom_t *atom,
-			       const SIMD_int &i, SIMD_float &x, SIMD_float &y,
-			       SIMD_float &z, SIMD_int &type) {
+                               const SIMD_int &i, SIMD_float &x, SIMD_float &y,
+                               SIMD_float &z, SIMD_int &type) {
     int jv_scalar[16] __attribute__((aligned(64)));
     int jm_scalar[16] __attribute__((aligned(64)));
     _mm512_store_epi32(jv_scalar, i);
@@ -1846,65 +1846,65 @@
     pl1 = _mm512_loadu_ps((float *)((char *)atom + js));
     js = jv_scalar[1];
     pl1 = _mm512_insertf32x4(pl1, _mm_load_ps((float *)((char *)atom +
-							js)), 1);
+                                                        js)), 1);
     js = jv_scalar[2];
     pl1 = _mm512_insertf32x4(pl1, _mm_load_ps((float *)((char *)atom +
-							js)), 2);
+                                                        js)), 2);
     js = jv_scalar[3];
     pl1 = _mm512_insertf32x4(pl1, _mm_load_ps((float *)((char *)atom +
-							js)), 3);
-    
+                                                        js)), 3);
+
     js = jv_scalar[4];
     pl2 = _mm512_loadu_ps((float *)((char *)atom + js));
     js = jv_scalar[5];
     pl2 = _mm512_insertf32x4(pl2, _mm_load_ps((float *)((char *)atom +
-							js)), 1);
+                                                        js)), 1);
     js = jv_scalar[6];
     pl2 = _mm512_insertf32x4(pl2, _mm_load_ps((float *)((char *)atom +
-							js)), 2);
+                                                        js)), 2);
     js = jv_scalar[7];
     pl2 = _mm512_insertf32x4(pl2, _mm_load_ps((float *)((char *)atom +
-							js)), 3);
-    
+                                                        js)), 3);
+
     js = jv_scalar[8];
     pl3 = _mm512_loadu_ps((float *)((char *)atom + js));
     js = jv_scalar[9];
     pl3 = _mm512_insertf32x4(pl3, _mm_load_ps((float *)((char *)atom +
-							js)), 1);
+                                                        js)), 1);
     js = jv_scalar[10];
     pl3 = _mm512_insertf32x4(pl3, _mm_load_ps((float *)((char *)atom +
-							js)), 2);
+                                                        js)), 2);
     js = jv_scalar[11];
     pl3 = _mm512_insertf32x4(pl3, _mm_load_ps((float *)((char *)atom +
-							js)), 3);
-    
+                                                        js)), 3);
+
     js = jv_scalar[12];
     pl4 = _mm512_loadu_ps((float *)((char *)atom + js));
     js = jv_scalar[13];
     pl4 = _mm512_insertf32x4(pl4, _mm_load_ps((float *)((char *)atom +
-							js)), 1);
+                                                        js)), 1);
     js = jv_scalar[14];
     pl4 = _mm512_insertf32x4(pl4, _mm_load_ps((float *)((char *)atom +
-							js)), 2);
+                                                        js)), 2);
     js = jv_scalar[15];
     pl4 = _mm512_insertf32x4(pl4, _mm_load_ps((float *)((char *)atom +
-							js)), 3);
-    
+                                                        js)), 3);
+
     SIMD_int c0 = _mm512_setr_epi32(0x0,0x4,0x8,0xc,0x10,0x14,0x18,0x1c,
-				    0x1,0x5,0x9,0xd,0x11,0x15,0x19,0x1d);
+                                    0x1,0x5,0x9,0xd,0x11,0x15,0x19,0x1d);
     SIMD_int c1 = _mm512_setr_epi32(0x1,0x5,0x9,0xd,0x11,0x15,0x19,0x1d,
-				    0x0,0x4,0x8,0xc,0x10,0x14,0x18,0x1c);
+                                    0x0,0x4,0x8,0xc,0x10,0x14,0x18,0x1c);
     SIMD_int c2 = _mm512_setr_epi32(0x2,0x6,0xa,0xe,0x12,0x16,0x1a,0x1e,
-				    0x3,0x7,0xb,0xf,0x13,0x17,0x1b,0x1f);
+                                    0x3,0x7,0xb,0xf,0x13,0x17,0x1b,0x1f);
     SIMD_int c3 = _mm512_setr_epi32(0x3,0x7,0xb,0xf,0x13,0x17,0x1b,0x1f,
-				    0x2,0x6,0xa,0xe,0x12,0x16,0x1a,0x1e);
+                                    0x2,0x6,0xa,0xe,0x12,0x16,0x1a,0x1e);
     SIMD_mask k_1 = _mm512_int2mask(65280);
 
     SIMD_float sl1 = _mm512_permutex2var_ps(pl3, c0, pl4);
     SIMD_float sl2 = _mm512_permutex2var_ps(pl1, c1, pl2);
     SIMD_float sl3 = _mm512_permutex2var_ps(pl3, c2, pl4);
     SIMD_float sl4 = _mm512_permutex2var_ps(pl1, c3, pl2);
-    
+
     x = _mm512_shuffle_f32x4(sl2, sl1, 78);
     z = _mm512_shuffle_f32x4(sl4, sl3, 78);
     y = _mm512_mask_blend_ps(k_1, sl2, sl1);
diff -Naur lammps-19May17/src/USER-INTEL/math_extra_intel.h lammps-20Jun17/src/USER-INTEL/math_extra_intel.h
--- lammps-19May17/src/USER-INTEL/math_extra_intel.h	2015-12-19 11:30:53.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/math_extra_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -18,110 +18,110 @@
 #ifndef LMP_MATH_EXTRA_INTEL_H
 #define LMP_MATH_EXTRA_INTEL_H
 
-#define ME_quat_to_mat_trans(quat, mat)		\
-{						\
-  flt_t quat_w = quat.w;			\
-  flt_t quat_i = quat.i;			\
-  flt_t quat_j = quat.j;			\
-  flt_t quat_k = quat.k;			\
-  flt_t w2 = quat_w * quat_w;			\
-  flt_t i2 = quat_i * quat_i;			\
-  flt_t j2 = quat_j * quat_j;			\
-  flt_t k2 = quat_k * quat_k;			\
-  flt_t twoij = (flt_t)2.0 * quat_i * quat_j;	\
-  flt_t twoik = (flt_t)2.0 * quat_i * quat_k;	\
-  flt_t twojk = (flt_t)2.0 * quat_j * quat_k;	\
-  flt_t twoiw = (flt_t)2.0 * quat_i * quat_w;	\
-  flt_t twojw = (flt_t)2.0 * quat_j * quat_w;	\
-  flt_t twokw = (flt_t)2.0 * quat_k * quat_w;	\
-  						\
-  mat##_0 = w2 + i2 - j2 - k2;			\
-  mat##_3 = twoij - twokw;			\
-  mat##_6 = twojw + twoik;			\
-  						\
-  mat##_1 = twoij + twokw;			\
-  mat##_4 = w2 - i2 + j2 - k2;			\
-  mat##_7 = twojk - twoiw;			\
-  						\
-  mat##_2 = twoik - twojw;			\
-  mat##_5 = twojk + twoiw;			\
-  mat##_8 = w2 - i2 - j2 + k2;			\
+#define ME_quat_to_mat_trans(quat, mat)         \
+{                                               \
+  flt_t quat_w = quat.w;                        \
+  flt_t quat_i = quat.i;                        \
+  flt_t quat_j = quat.j;                        \
+  flt_t quat_k = quat.k;                        \
+  flt_t w2 = quat_w * quat_w;                   \
+  flt_t i2 = quat_i * quat_i;                   \
+  flt_t j2 = quat_j * quat_j;                   \
+  flt_t k2 = quat_k * quat_k;                   \
+  flt_t twoij = (flt_t)2.0 * quat_i * quat_j;   \
+  flt_t twoik = (flt_t)2.0 * quat_i * quat_k;   \
+  flt_t twojk = (flt_t)2.0 * quat_j * quat_k;   \
+  flt_t twoiw = (flt_t)2.0 * quat_i * quat_w;   \
+  flt_t twojw = (flt_t)2.0 * quat_j * quat_w;   \
+  flt_t twokw = (flt_t)2.0 * quat_k * quat_w;   \
+                                                \
+  mat##_0 = w2 + i2 - j2 - k2;                  \
+  mat##_3 = twoij - twokw;                      \
+  mat##_6 = twojw + twoik;                      \
+                                                \
+  mat##_1 = twoij + twokw;                      \
+  mat##_4 = w2 - i2 + j2 - k2;                  \
+  mat##_7 = twojk - twoiw;                      \
+                                                \
+  mat##_2 = twoik - twojw;                      \
+  mat##_5 = twojk + twoiw;                      \
+  mat##_8 = w2 - i2 - j2 + k2;                  \
 }
 
 /* ----------------------------------------------------------------------
    diagonal matrix times a full matrix
 ------------------------------------------------------------------------- */
 
-#define ME_diag_times3(d, m, ans)			\
-  {							\
-  ans##_0 = d[0] * m##_0;				\
-  ans##_1 = d[0] * m##_1;				\
-  ans##_2 = d[0] * m##_2;				\
-  ans##_3 = d[1] * m##_3;				\
-  ans##_4 = d[1] * m##_4;				\
-  ans##_5 = d[1] * m##_5;				\
-  ans##_6 = d[2] * m##_6;				\
-  ans##_7 = d[2] * m##_7;				\
-  ans##_8 = d[2] * m##_8;				\
-}
-
-#define ME_diag_times3a(d, m, ans)			\
-  {							\
-  ans##_0 = d##_0 * m##_0;				\
-  ans##_1 = d##_0 * m##_1;				\
-  ans##_2 = d##_0 * m##_2;				\
-  ans##_3 = d##_1 * m##_3;				\
-  ans##_4 = d##_1 * m##_4;				\
-  ans##_5 = d##_1 * m##_5;				\
-  ans##_6 = d##_2 * m##_6;				\
-  ans##_7 = d##_2 * m##_7;				\
-  ans##_8 = d##_2 * m##_8;				\
+#define ME_diag_times3(d, m, ans)                       \
+  {                                                     \
+  ans##_0 = d[0] * m##_0;                               \
+  ans##_1 = d[0] * m##_1;                               \
+  ans##_2 = d[0] * m##_2;                               \
+  ans##_3 = d[1] * m##_3;                               \
+  ans##_4 = d[1] * m##_4;                               \
+  ans##_5 = d[1] * m##_5;                               \
+  ans##_6 = d[2] * m##_6;                               \
+  ans##_7 = d[2] * m##_7;                               \
+  ans##_8 = d[2] * m##_8;                               \
+}
+
+#define ME_diag_times3a(d, m, ans)                      \
+  {                                                     \
+  ans##_0 = d##_0 * m##_0;                              \
+  ans##_1 = d##_0 * m##_1;                              \
+  ans##_2 = d##_0 * m##_2;                              \
+  ans##_3 = d##_1 * m##_3;                              \
+  ans##_4 = d##_1 * m##_4;                              \
+  ans##_5 = d##_1 * m##_5;                              \
+  ans##_6 = d##_2 * m##_6;                              \
+  ans##_7 = d##_2 * m##_7;                              \
+  ans##_8 = d##_2 * m##_8;                              \
 }
 
 /* ----------------------------------------------------------------------
    multiply the transpose of mat1 times mat2
 ------------------------------------------------------------------------- */
 
-#define ME_transpose_times3(m1, m2, ans)                	\
-{								\
-  ans##_0 = m1##_0*m2##_0 + m1##_3*m2##_3 + m1##_6*m2##_6;	\
-  ans##_1 = m1##_0*m2##_1 + m1##_3*m2##_4 + m1##_6*m2##_7;	\
-  ans##_2 = m1##_0*m2##_2 + m1##_3*m2##_5 + m1##_6*m2##_8;	\
-  ans##_3 = m1##_1*m2##_0 + m1##_4*m2##_3 + m1##_7*m2##_6;	\
-  ans##_4 = m1##_1*m2##_1 + m1##_4*m2##_4 + m1##_7*m2##_7;	\
-  ans##_5 = m1##_1*m2##_2 + m1##_4*m2##_5 + m1##_7*m2##_8;	\
-  ans##_6 = m1##_2*m2##_0 + m1##_5*m2##_3 + m1##_8*m2##_6;	\
-  ans##_7 = m1##_2*m2##_1 + m1##_5*m2##_4 + m1##_8*m2##_7;	\
-  ans##_8 = m1##_2*m2##_2 + m1##_5*m2##_5 + m1##_8*m2##_8;	\
+#define ME_transpose_times3(m1, m2, ans)                        \
+{                                                               \
+  ans##_0 = m1##_0*m2##_0 + m1##_3*m2##_3 + m1##_6*m2##_6;      \
+  ans##_1 = m1##_0*m2##_1 + m1##_3*m2##_4 + m1##_6*m2##_7;      \
+  ans##_2 = m1##_0*m2##_2 + m1##_3*m2##_5 + m1##_6*m2##_8;      \
+  ans##_3 = m1##_1*m2##_0 + m1##_4*m2##_3 + m1##_7*m2##_6;      \
+  ans##_4 = m1##_1*m2##_1 + m1##_4*m2##_4 + m1##_7*m2##_7;      \
+  ans##_5 = m1##_1*m2##_2 + m1##_4*m2##_5 + m1##_7*m2##_8;      \
+  ans##_6 = m1##_2*m2##_0 + m1##_5*m2##_3 + m1##_8*m2##_6;      \
+  ans##_7 = m1##_2*m2##_1 + m1##_5*m2##_4 + m1##_8*m2##_7;      \
+  ans##_8 = m1##_2*m2##_2 + m1##_5*m2##_5 + m1##_8*m2##_8;      \
 }
 
 /* ----------------------------------------------------------------------
    normalize a vector, return in ans
 ------------------------------------------------------------------------- */
 
-#define ME_normalize3(v0, v1, v2, ans)	        	\
-{							\
-  flt_t scale = (flt_t)1.0 / sqrt(v0*v0+v1*v1+v2*v2);	\
-  ans##_0 = v0 * scale;					\
-  ans##_1 = v1 * scale;					\
-  ans##_2 = v2 * scale;					\
+#define ME_normalize3(v0, v1, v2, ans)                  \
+{                                                       \
+  flt_t scale = (flt_t)1.0 / sqrt(v0*v0+v1*v1+v2*v2);   \
+  ans##_0 = v0 * scale;                                 \
+  ans##_1 = v1 * scale;                                 \
+  ans##_2 = v2 * scale;                                 \
 }
 
 /* ----------------------------------------------------------------------
    add two matrices
 ------------------------------------------------------------------------- */
 
-#define ME_plus3(m1, m2, ans)			\
-{						\
-  ans##_0 = m1##_0 + m2##_0;			\
-  ans##_1 = m1##_1 + m2##_1;			\
-  ans##_2 = m1##_2 + m2##_2;			\
-  ans##_3 = m1##_3 + m2##_3;			\
-  ans##_4 = m1##_4 + m2##_4;			\
-  ans##_5 = m1##_5 + m2##_5;			\
-  ans##_6 = m1##_6 + m2##_6;			\
-  ans##_7 = m1##_7 + m2##_7;			\
-  ans##_8 = m1##_8 + m2##_8;			\
+#define ME_plus3(m1, m2, ans)                   \
+{                                               \
+  ans##_0 = m1##_0 + m2##_0;                    \
+  ans##_1 = m1##_1 + m2##_1;                    \
+  ans##_2 = m1##_2 + m2##_2;                    \
+  ans##_3 = m1##_3 + m2##_3;                    \
+  ans##_4 = m1##_4 + m2##_4;                    \
+  ans##_5 = m1##_5 + m2##_5;                    \
+  ans##_6 = m1##_6 + m2##_6;                    \
+  ans##_7 = m1##_7 + m2##_7;                    \
+  ans##_8 = m1##_8 + m2##_8;                    \
 }
 
 /* ----------------------------------------------------------------------
@@ -135,7 +135,7 @@
    determinant of a matrix
 ------------------------------------------------------------------------- */
 
-#define ME_det3(m)				    \
+#define ME_det3(m)                                  \
   ( m##_0 * m##_4 * m##_8 - m##_0 * m##_5 * m##_7 - \
     m##_3 * m##_1 * m##_8 + m##_3 * m##_2 * m##_7 + \
     m##_6 * m##_1 * m##_5 - m##_6 * m##_2 * m##_4 )
@@ -144,8 +144,8 @@
    row vector times matrix
 ------------------------------------------------------------------------- */
 
-#define ME_vecmat(v, m, ans)				    \
-{							    \
+#define ME_vecmat(v, m, ans)                                \
+{                                                           \
   ans##_0 = v##_0 * m##_0 + v##_1 * m##_3 + v##_2 * m##_6;  \
   ans##_1 = v##_0 * m##_1 + v##_1 * m##_4 + v##_2 * m##_7;  \
   ans##_2 = v##_0 * m##_2 + v##_1 * m##_5 + v##_2 * m##_8;  \
@@ -155,214 +155,214 @@
    cross product of 2 vectors
 ------------------------------------------------------------------------- */
 
-#define ME_cross3(v1, v2, ans)			\
-{						\
-  ans##_0 = v1##_1 * v2##_2 - v1##_2 * v2##_1;	\
-  ans##_1 = v1##_2 * v2##_0 - v1##_0 * v2##_2;	\
-  ans##_2 = v1##_0 * v2##_1 - v1##_1 * v2##_0;	\
+#define ME_cross3(v1, v2, ans)                  \
+{                                               \
+  ans##_0 = v1##_1 * v2##_2 - v1##_2 * v2##_1;  \
+  ans##_1 = v1##_2 * v2##_0 - v1##_0 * v2##_2;  \
+  ans##_2 = v1##_0 * v2##_1 - v1##_1 * v2##_0;  \
 }
 
 /* ----------------------------------------------------------------------
    cross product of 2 vectors
 ------------------------------------------------------------------------- */
 
-#define ME_mv0_cross3(m1, v2, ans)		\
-{						\
-  ans##_0 = m1##_1 * v2##_2 - m1##_2 * v2##_1;	\
-  ans##_1 = m1##_2 * v2##_0 - m1##_0 * v2##_2;	\
-  ans##_2 = m1##_0 * v2##_1 - m1##_1 * v2##_0;	\
-}
-
-#define ME_mv1_cross3(m1, v2, ans)		\
-{						\
-  ans##_0 = m1##_4 * v2##_2 - m1##_5 * v2##_1;	\
-  ans##_1 = m1##_5 * v2##_0 - m1##_3 * v2##_2;	\
-  ans##_2 = m1##_3 * v2##_1 - m1##_4 * v2##_0;	\
-}
-
-#define ME_mv2_cross3(m1, v2, ans)		\
-{						\
-  ans##_0 = m1##_7 * v2##_2 - m1##_8 * v2##_1;	\
-  ans##_1 = m1##_8 * v2##_0 - m1##_6 * v2##_2;	\
-  ans##_2 = m1##_6 * v2##_1 - m1##_7 * v2##_0;	\
+#define ME_mv0_cross3(m1, v2, ans)              \
+{                                               \
+  ans##_0 = m1##_1 * v2##_2 - m1##_2 * v2##_1;  \
+  ans##_1 = m1##_2 * v2##_0 - m1##_0 * v2##_2;  \
+  ans##_2 = m1##_0 * v2##_1 - m1##_1 * v2##_0;  \
+}
+
+#define ME_mv1_cross3(m1, v2, ans)              \
+{                                               \
+  ans##_0 = m1##_4 * v2##_2 - m1##_5 * v2##_1;  \
+  ans##_1 = m1##_5 * v2##_0 - m1##_3 * v2##_2;  \
+  ans##_2 = m1##_3 * v2##_1 - m1##_4 * v2##_0;  \
+}
+
+#define ME_mv2_cross3(m1, v2, ans)              \
+{                                               \
+  ans##_0 = m1##_7 * v2##_2 - m1##_8 * v2##_1;  \
+  ans##_1 = m1##_8 * v2##_0 - m1##_6 * v2##_2;  \
+  ans##_2 = m1##_6 * v2##_1 - m1##_7 * v2##_0;  \
 }
 
 
 #define ME_compute_eta_torque(m1, m2, s1, ans)                              \
-{								            \
-  flt_t den = m1##_3*m1##_2*m1##_7-m1##_0*m1##_5*m1##_7-		    \
-    m1##_2*m1##_6*m1##_4+m1##_1*m1##_6*m1##_5-				    \
-    m1##_3*m1##_1*m1##_8+m1##_0*m1##_4*m1##_8;				    \
-  den = (flt_t)1.0 / den;						    \
-									    \
+{                                                                           \
+  flt_t den = m1##_3*m1##_2*m1##_7-m1##_0*m1##_5*m1##_7-                    \
+    m1##_2*m1##_6*m1##_4+m1##_1*m1##_6*m1##_5-                              \
+    m1##_3*m1##_1*m1##_8+m1##_0*m1##_4*m1##_8;                              \
+  den = (flt_t)1.0 / den;                                                   \
+                                                                            \
   ans##_0 = s1##_0*(m1##_5*m1##_1*m2##_2+(flt_t)2.0*m1##_4*m1##_8*m2##_0-   \
- 		   m1##_4*m2##_2*m1##_2-(flt_t)2.0*m1##_5*m2##_0*m1##_7+    \
-		   m2##_1*m1##_2*m1##_7-m2##_1*m1##_1*m1##_8-	 	    \
-		   m1##_3*m1##_8*m2##_1+m1##_6*m1##_5*m2##_1+		    \
-		   m1##_3*m2##_2*m1##_7-m2##_2*m1##_6*m1##_4)*den;	    \
-									    \
-  ans##_1 = s1##_0*(m1##_2*m2##_0*m1##_7-m1##_8*m2##_0*m1##_1+		    \
-		   (flt_t)2.0*m1##_0*m1##_8*m2##_1-m1##_0*m2##_2*m1##_5-    \
-		   (flt_t)2.0*m1##_6*m1##_2*m2##_1+m2##_2*m1##_3*m1##_2-    \
-		   m1##_8*m1##_3*m2##_0+m1##_6*m2##_0*m1##_5+		    \
-		   m1##_6*m2##_2*m1##_1-m2##_2*m1##_0*m1##_7)*den;	    \
-  									    \
+                   m1##_4*m2##_2*m1##_2-(flt_t)2.0*m1##_5*m2##_0*m1##_7+    \
+                   m2##_1*m1##_2*m1##_7-m2##_1*m1##_1*m1##_8-               \
+                   m1##_3*m1##_8*m2##_1+m1##_6*m1##_5*m2##_1+               \
+                   m1##_3*m2##_2*m1##_7-m2##_2*m1##_6*m1##_4)*den;          \
+                                                                            \
+  ans##_1 = s1##_0*(m1##_2*m2##_0*m1##_7-m1##_8*m2##_0*m1##_1+              \
+                   (flt_t)2.0*m1##_0*m1##_8*m2##_1-m1##_0*m2##_2*m1##_5-    \
+                   (flt_t)2.0*m1##_6*m1##_2*m2##_1+m2##_2*m1##_3*m1##_2-    \
+                   m1##_8*m1##_3*m2##_0+m1##_6*m2##_0*m1##_5+               \
+                   m1##_6*m2##_2*m1##_1-m2##_2*m1##_0*m1##_7)*den;          \
+                                                                            \
   ans##_2 = s1##_0*(m1##_1*m1##_5*m2##_0-m1##_2*m2##_0*m1##_4-              \
-		   m1##_0*m1##_5*m2##_1+m1##_3*m1##_2*m2##_1-		    \
-		   m2##_1*m1##_0*m1##_7-m1##_6*m1##_4*m2##_0+		    \
-		   (flt_t)2.0*m1##_4*m1##_0*m2##_2-                         \
-		   (flt_t)2.0*m1##_3*m2##_2*m1##_1+			    \
-		   m1##_3*m1##_7*m2##_0+m1##_6*m2##_1*m1##_1)*den;	    \
-									    \
+                   m1##_0*m1##_5*m2##_1+m1##_3*m1##_2*m2##_1-               \
+                   m2##_1*m1##_0*m1##_7-m1##_6*m1##_4*m2##_0+               \
+                   (flt_t)2.0*m1##_4*m1##_0*m2##_2-                         \
+                   (flt_t)2.0*m1##_3*m2##_2*m1##_1+                         \
+                   m1##_3*m1##_7*m2##_0+m1##_6*m2##_1*m1##_1)*den;          \
+                                                                            \
   ans##_3 = s1##_1*(-m1##_4*m2##_5*m1##_2+(flt_t)2.0*m1##_4*m1##_8*m2##_3+  \
-		   m1##_5*m1##_1*m2##_5-(flt_t)2.0*m1##_5*m2##_3*m1##_7+    \
-		   m2##_4*m1##_2*m1##_7-m2##_4*m1##_1*m1##_8-		    \
-		   m1##_3*m1##_8*m2##_4+m1##_6*m1##_5*m2##_4- 		    \
-		   m2##_5*m1##_6*m1##_4+m1##_3*m2##_5*m1##_7)*den;	    \
-									    \
-  ans##_4 = s1##_1*(m1##_2*m2##_3*m1##_7-m1##_1*m1##_8*m2##_3+		    \
-		   (flt_t)2.0*m1##_8*m1##_0*m2##_4-m2##_5*m1##_0*m1##_5-    \
-		   (flt_t)2.0*m1##_6*m2##_4*m1##_2-m1##_3*m1##_8*m2##_3+    \
-		   m1##_6*m1##_5*m2##_3+m1##_3*m2##_5*m1##_2-		    \
-		   m1##_0*m2##_5*m1##_7+m2##_5*m1##_1*m1##_6)*den;	    \
-									    \
-  ans##_5 = s1##_1*(m1##_1*m1##_5*m2##_3-m1##_2*m2##_3*m1##_4-		    \
-		   m1##_0*m1##_5*m2##_4+m1##_3*m1##_2*m2##_4+		    \
-		   (flt_t)2.0*m1##_4*m1##_0*m2##_5-m1##_0*m2##_4*m1##_7+    \
-		   m1##_1*m1##_6*m2##_4-m2##_3*m1##_6*m1##_4-		    \
-		   (flt_t)2.0*m1##_3*m1##_1*m2##_5+m1##_3*m2##_3*m1##_7)*   \
-    den;							   	    \
-									    \
-  ans##_6 = s1##_2*(-m1##_4*m1##_2*m2##_8+m1##_1*m1##_5*m2##_8+  	    \
-		   (flt_t)2.0*m1##_4*m2##_6*m1##_8-m1##_1*m2##_7*m1##_8+    \
-		   m1##_2*m1##_7*m2##_7-(flt_t)2.0*m2##_6*m1##_7*m1##_5-    \
-		   m1##_3*m2##_7*m1##_8+m1##_5*m1##_6*m2##_7-		    \
-		   m1##_4*m1##_6*m2##_8+m1##_7*m1##_3*m2##_8)*den;	    \
-									    \
-  ans##_7 = s1##_2*-(m1##_1*m1##_8*m2##_6-m1##_2*m2##_6*m1##_7-		    \
-		    (flt_t)2.0*m2##_7*m1##_0*m1##_8+m1##_5*m2##_8*m1##_0+   \
-		    (flt_t)2.0*m2##_7*m1##_2*m1##_6+m1##_3*m2##_6*m1##_8-   \
-		    m1##_3*m1##_2*m2##_8-m1##_5*m1##_6*m2##_6+		    \
-		    m1##_0*m2##_8*m1##_7-m2##_8*m1##_1*m1##_6)*den;	    \
-									    \
-  ans##_8 = s1##_2*(m1##_1*m1##_5*m2##_6-m1##_2*m2##_6*m1##_4-		    \
-		   m1##_0*m1##_5*m2##_7+m1##_3*m1##_2*m2##_7-		    \
-		   m1##_4*m1##_6*m2##_6-m1##_7*m2##_7*m1##_0+		    \
-		   (flt_t)2.0*m1##_4*m2##_8*m1##_0+m1##_7*m1##_3*m2##_6+    \
+                   m1##_5*m1##_1*m2##_5-(flt_t)2.0*m1##_5*m2##_3*m1##_7+    \
+                   m2##_4*m1##_2*m1##_7-m2##_4*m1##_1*m1##_8-               \
+                   m1##_3*m1##_8*m2##_4+m1##_6*m1##_5*m2##_4-               \
+                   m2##_5*m1##_6*m1##_4+m1##_3*m2##_5*m1##_7)*den;          \
+                                                                            \
+  ans##_4 = s1##_1*(m1##_2*m2##_3*m1##_7-m1##_1*m1##_8*m2##_3+              \
+                   (flt_t)2.0*m1##_8*m1##_0*m2##_4-m2##_5*m1##_0*m1##_5-    \
+                   (flt_t)2.0*m1##_6*m2##_4*m1##_2-m1##_3*m1##_8*m2##_3+    \
+                   m1##_6*m1##_5*m2##_3+m1##_3*m2##_5*m1##_2-               \
+                   m1##_0*m2##_5*m1##_7+m2##_5*m1##_1*m1##_6)*den;          \
+                                                                            \
+  ans##_5 = s1##_1*(m1##_1*m1##_5*m2##_3-m1##_2*m2##_3*m1##_4-              \
+                   m1##_0*m1##_5*m2##_4+m1##_3*m1##_2*m2##_4+               \
+                   (flt_t)2.0*m1##_4*m1##_0*m2##_5-m1##_0*m2##_4*m1##_7+    \
+                   m1##_1*m1##_6*m2##_4-m2##_3*m1##_6*m1##_4-               \
+                   (flt_t)2.0*m1##_3*m1##_1*m2##_5+m1##_3*m2##_3*m1##_7)*   \
+    den;                                                                    \
+                                                                            \
+  ans##_6 = s1##_2*(-m1##_4*m1##_2*m2##_8+m1##_1*m1##_5*m2##_8+             \
+                   (flt_t)2.0*m1##_4*m2##_6*m1##_8-m1##_1*m2##_7*m1##_8+    \
+                   m1##_2*m1##_7*m2##_7-(flt_t)2.0*m2##_6*m1##_7*m1##_5-    \
+                   m1##_3*m2##_7*m1##_8+m1##_5*m1##_6*m2##_7-               \
+                   m1##_4*m1##_6*m2##_8+m1##_7*m1##_3*m2##_8)*den;          \
+                                                                            \
+  ans##_7 = s1##_2*-(m1##_1*m1##_8*m2##_6-m1##_2*m2##_6*m1##_7-             \
+                    (flt_t)2.0*m2##_7*m1##_0*m1##_8+m1##_5*m2##_8*m1##_0+   \
+                    (flt_t)2.0*m2##_7*m1##_2*m1##_6+m1##_3*m2##_6*m1##_8-   \
+                    m1##_3*m1##_2*m2##_8-m1##_5*m1##_6*m2##_6+              \
+                    m1##_0*m2##_8*m1##_7-m2##_8*m1##_1*m1##_6)*den;         \
+                                                                            \
+  ans##_8 = s1##_2*(m1##_1*m1##_5*m2##_6-m1##_2*m2##_6*m1##_4-              \
+                   m1##_0*m1##_5*m2##_7+m1##_3*m1##_2*m2##_7-               \
+                   m1##_4*m1##_6*m2##_6-m1##_7*m2##_7*m1##_0+               \
+                   (flt_t)2.0*m1##_4*m2##_8*m1##_0+m1##_7*m1##_3*m2##_6+    \
                     m1##_6*m1##_1*m2##_7-(flt_t)2.0*m2##_8*m1##_3*m1##_1)*  \
-    den;								    \
+    den;                                                                    \
 }
 
-#define ME_vcopy4(dst,src)			\
-  dst##_0 = src##_0;				\
-  dst##_1 = src##_1;				\
-  dst##_2 = src##_2;				\
+#define ME_vcopy4(dst,src)                      \
+  dst##_0 = src##_0;                            \
+  dst##_1 = src##_1;                            \
+  dst##_2 = src##_2;                            \
   dst##_3 = src##_3;
 
-#define ME_mldivide3(m1, v_0, v_1, v_2, ans, error)	\
-{							\
-  flt_t aug_0, aug_1, aug_2, aug_3, aug_4, aug_5;	\
-  flt_t aug_6, aug_7, aug_8, aug_9, aug_10, aug_11, t;	\
-							\
-  aug_3 = v_0;						\
-  aug_0 = m1##_0;					\
-  aug_1 = m1##_1;					\
-  aug_2 = m1##_2;					\
-  aug_7 = v_1;						\
-  aug_4 = m1##_3;					\
-  aug_5 = m1##_4;					\
-  aug_6 = m1##_5;					\
-  aug_11 = v_2;						\
-  aug_8 = m1##_6;					\
-  aug_9 = m1##_7;					\
-  aug_10 = m1##_8;					\
-							\
-  if (fabs(aug_4) > fabs(aug_0)) {			\
-    flt_t swapt;					\
-    swapt = aug_0; aug_0 = aug_4; aug_4 = swapt;	\
-    swapt = aug_1; aug_1 = aug_5; aug_5 = swapt;	\
-    swapt = aug_2; aug_2 = aug_6; aug_6 = swapt;	\
-    swapt = aug_3; aug_3 = aug_7; aug_7 = swapt;	\
-  }							\
-  if (fabs(aug_8) > fabs(aug_0)) {			\
-    flt_t swapt;					\
-    swapt = aug_0; aug_0 = aug_8; aug_8 = swapt;	\
+#define ME_mldivide3(m1, v_0, v_1, v_2, ans, error)     \
+{                                                       \
+  flt_t aug_0, aug_1, aug_2, aug_3, aug_4, aug_5;       \
+  flt_t aug_6, aug_7, aug_8, aug_9, aug_10, aug_11, t;  \
+                                                        \
+  aug_3 = v_0;                                          \
+  aug_0 = m1##_0;                                       \
+  aug_1 = m1##_1;                                       \
+  aug_2 = m1##_2;                                       \
+  aug_7 = v_1;                                          \
+  aug_4 = m1##_3;                                       \
+  aug_5 = m1##_4;                                       \
+  aug_6 = m1##_5;                                       \
+  aug_11 = v_2;                                         \
+  aug_8 = m1##_6;                                       \
+  aug_9 = m1##_7;                                       \
+  aug_10 = m1##_8;                                      \
+                                                        \
+  if (fabs(aug_4) > fabs(aug_0)) {                      \
+    flt_t swapt;                                        \
+    swapt = aug_0; aug_0 = aug_4; aug_4 = swapt;        \
+    swapt = aug_1; aug_1 = aug_5; aug_5 = swapt;        \
+    swapt = aug_2; aug_2 = aug_6; aug_6 = swapt;        \
+    swapt = aug_3; aug_3 = aug_7; aug_7 = swapt;        \
+  }                                                     \
+  if (fabs(aug_8) > fabs(aug_0)) {                      \
+    flt_t swapt;                                        \
+    swapt = aug_0; aug_0 = aug_8; aug_8 = swapt;        \
     swapt = aug_1; aug_1 = aug_9; aug_9 = swapt;        \
     swapt = aug_2; aug_2 = aug_10; aug_10 = swapt;      \
     swapt = aug_3; aug_3 = aug_11; aug_11 = swapt;      \
-  }							\
-							\
-  if (aug_0 != (flt_t)0.0) {				\
-  } else if (aug_4 != (flt_t)0.0) {			\
-    flt_t swapt;					\
-    swapt = aug_0; aug_0 = aug_4; aug_4 = swapt;	\
-    swapt = aug_1; aug_1 = aug_5; aug_5 = swapt;	\
-    swapt = aug_2; aug_2 = aug_6; aug_6 = swapt;	\
-    swapt = aug_3; aug_3 = aug_7; aug_7 = swapt;	\
-  } else if (aug_8 != (flt_t)0.0) {			\
-    flt_t swapt;					\
-    swapt = aug_0; aug_0 = aug_8; aug_8 = swapt;	\
-    swapt = aug_1; aug_1 = aug_9; aug_9 = swapt;	\
-    swapt = aug_2; aug_2 = aug_10; aug_10 = swapt;	\
-    swapt = aug_3; aug_3 = aug_11; aug_11 = swapt;	\
-  } else						\
-    error = 1;						\
-							\
-  t = aug_4 / aug_0;					\
-  aug_5 -= t * aug_1;					\
-  aug_6 -= t * aug_2;					\
-  aug_7 -= t * aug_3;					\
-  t = aug_8 / aug_0;					\
-  aug_9 -= t * aug_1;					\
-  aug_10 -= t * aug_2;					\
-  aug_11 -= t * aug_3;					\
-							\
-  if (fabs(aug_9) > fabs(aug_5)) {			\
-    flt_t swapt;					\
-    swapt = aug_4; aug_4 = aug_8; aug_8 = swapt;	\
-    swapt = aug_5; aug_5 = aug_9; aug_9 = swapt;	\
-    swapt = aug_6; aug_6 = aug_10; aug_10 = swapt;	\
-    swapt = aug_7; aug_7 = aug_11; aug_11 = swapt;	\
-  }							\
-							\
-  if (aug_5 != (flt_t)0.0) {				\
-  } else if (aug_9 != (flt_t)0.0) {			\
-    flt_t swapt;					\
+  }                                                     \
+                                                        \
+  if (aug_0 != (flt_t)0.0) {                            \
+  } else if (aug_4 != (flt_t)0.0) {                     \
+    flt_t swapt;                                        \
+    swapt = aug_0; aug_0 = aug_4; aug_4 = swapt;        \
+    swapt = aug_1; aug_1 = aug_5; aug_5 = swapt;        \
+    swapt = aug_2; aug_2 = aug_6; aug_6 = swapt;        \
+    swapt = aug_3; aug_3 = aug_7; aug_7 = swapt;        \
+  } else if (aug_8 != (flt_t)0.0) {                     \
+    flt_t swapt;                                        \
+    swapt = aug_0; aug_0 = aug_8; aug_8 = swapt;        \
+    swapt = aug_1; aug_1 = aug_9; aug_9 = swapt;        \
+    swapt = aug_2; aug_2 = aug_10; aug_10 = swapt;      \
+    swapt = aug_3; aug_3 = aug_11; aug_11 = swapt;      \
+  } else                                                \
+    error = 1;                                          \
+                                                        \
+  t = aug_4 / aug_0;                                    \
+  aug_5 -= t * aug_1;                                   \
+  aug_6 -= t * aug_2;                                   \
+  aug_7 -= t * aug_3;                                   \
+  t = aug_8 / aug_0;                                    \
+  aug_9 -= t * aug_1;                                   \
+  aug_10 -= t * aug_2;                                  \
+  aug_11 -= t * aug_3;                                  \
+                                                        \
+  if (fabs(aug_9) > fabs(aug_5)) {                      \
+    flt_t swapt;                                        \
+    swapt = aug_4; aug_4 = aug_8; aug_8 = swapt;        \
+    swapt = aug_5; aug_5 = aug_9; aug_9 = swapt;        \
+    swapt = aug_6; aug_6 = aug_10; aug_10 = swapt;      \
+    swapt = aug_7; aug_7 = aug_11; aug_11 = swapt;      \
+  }                                                     \
+                                                        \
+  if (aug_5 != (flt_t)0.0) {                            \
+  } else if (aug_9 != (flt_t)0.0) {                     \
+    flt_t swapt;                                        \
     swapt = aug_4; aug_4 = aug_8; aug_8 = swapt;        \
-    swapt = aug_5; aug_5 = aug_9; aug_9 = swapt;	\
-    swapt = aug_6; aug_6 = aug_10; aug_10 = swapt;	\
-    swapt = aug_7; aug_7 = aug_11; aug_11 = swapt;	\
-  }							\
-							\
-  t = aug_9 / aug_5;					\
-  aug_10 -= t * aug_6;					\
-  aug_11 -= t * aug_7;					\
-							\
-  if (aug_10 == (flt_t)0.0)				\
-    error = 1;						\
-							\
-  ans##_2 = aug_11/aug_10;				\
-  t = (flt_t)0.0;					\
-  t += aug_6 * ans##_2;					\
-  ans##_1 = (aug_7-t) / aug_5;				\
-  t = (flt_t)0.0;					\
-  t += aug_1 * ans##_1;					\
-  t += aug_2 * ans##_2;					\
-  ans##_0 = (aug_3 - t) / aug_0;			\
+    swapt = aug_5; aug_5 = aug_9; aug_9 = swapt;        \
+    swapt = aug_6; aug_6 = aug_10; aug_10 = swapt;      \
+    swapt = aug_7; aug_7 = aug_11; aug_11 = swapt;      \
+  }                                                     \
+                                                        \
+  t = aug_9 / aug_5;                                    \
+  aug_10 -= t * aug_6;                                  \
+  aug_11 -= t * aug_7;                                  \
+                                                        \
+  if (aug_10 == (flt_t)0.0)                             \
+    error = 1;                                          \
+                                                        \
+  ans##_2 = aug_11/aug_10;                              \
+  t = (flt_t)0.0;                                       \
+  t += aug_6 * ans##_2;                                 \
+  ans##_1 = (aug_7-t) / aug_5;                          \
+  t = (flt_t)0.0;                                       \
+  t += aug_1 * ans##_1;                                 \
+  t += aug_2 * ans##_2;                                 \
+  ans##_0 = (aug_3 - t) / aug_0;                        \
 }
 
 /* ----------------------------------------------------------------------
    normalize a quaternion
 ------------------------------------------------------------------------- */
 
-#define ME_qnormalize(q)						\
-{									\
-  double norm = 1.0 /							\
-    sqrt(q##_w*q##_w + q##_i*q##_i + q##_j*q##_j + q##_k*q##_k);	\
-  q##_w *= norm;							\
-  q##_i *= norm;							\
-  q##_j *= norm;							\
-  q##_k *= norm;							\
+#define ME_qnormalize(q)                                                \
+{                                                                       \
+  double norm = 1.0 /                                                   \
+    sqrt(q##_w*q##_w + q##_i*q##_i + q##_j*q##_j + q##_k*q##_k);        \
+  q##_w *= norm;                                                        \
+  q##_i *= norm;                                                        \
+  q##_j *= norm;                                                        \
+  q##_k *= norm;                                                        \
 }
 
 /* ----------------------------------------------------------------------
@@ -373,106 +373,106 @@
      and divide by principal moments
 ------------------------------------------------------------------------- */
 
-#define ME_mq_to_omega(m, quat, moments_0, moments_1, moments_2, w)	\
-{									\
-  double wbody_0, wbody_1, wbody_2;					\
-  double rot_0, rot_1, rot_2, rot_3, rot_4, rot_5, rot_6, rot_7, rot_8;	\
-									\
-  double w2 = quat##_w * quat##_w;					\
-  double i2 = quat##_i * quat##_i;					\
-  double j2 = quat##_j * quat##_j;					\
-  double k2 = quat##_k * quat##_k;					\
-  double twoij = 2.0 * quat##_i * quat##_j;				\
-  double twoik = 2.0 * quat##_i * quat##_k;				\
-  double twojk = 2.0 * quat##_j * quat##_k;				\
-  double twoiw = 2.0 * quat##_i * quat##_w;				\
-  double twojw = 2.0 * quat##_j * quat##_w;				\
-  double twokw = 2.0 * quat##_k * quat##_w;				\
-    									\
-  rot##_0 = w2 + i2 - j2 - k2;					        \
-  rot##_1 = twoij - twokw;						\
-  rot##_2 = twojw + twoik;						\
-	  								\
-  rot##_3 = twoij + twokw;					        \
-  rot##_4 = w2 - i2 + j2 - k2;				                \
-  rot##_5 = twojk - twoiw;					        \
-									\
-  rot##_6 = twoik - twojw;				                \
-  rot##_7 = twojk + twoiw;				                \
-  rot##_8 = w2 - i2 - j2 + k2;			                        \
-									\
+#define ME_mq_to_omega(m, quat, moments_0, moments_1, moments_2, w)     \
+{                                                                       \
+  double wbody_0, wbody_1, wbody_2;                                     \
+  double rot_0, rot_1, rot_2, rot_3, rot_4, rot_5, rot_6, rot_7, rot_8; \
+                                                                        \
+  double w2 = quat##_w * quat##_w;                                      \
+  double i2 = quat##_i * quat##_i;                                      \
+  double j2 = quat##_j * quat##_j;                                      \
+  double k2 = quat##_k * quat##_k;                                      \
+  double twoij = 2.0 * quat##_i * quat##_j;                             \
+  double twoik = 2.0 * quat##_i * quat##_k;                             \
+  double twojk = 2.0 * quat##_j * quat##_k;                             \
+  double twoiw = 2.0 * quat##_i * quat##_w;                             \
+  double twojw = 2.0 * quat##_j * quat##_w;                             \
+  double twokw = 2.0 * quat##_k * quat##_w;                             \
+                                                                        \
+  rot##_0 = w2 + i2 - j2 - k2;                                          \
+  rot##_1 = twoij - twokw;                                              \
+  rot##_2 = twojw + twoik;                                              \
+                                                                        \
+  rot##_3 = twoij + twokw;                                              \
+  rot##_4 = w2 - i2 + j2 - k2;                                          \
+  rot##_5 = twojk - twoiw;                                              \
+                                                                        \
+  rot##_6 = twoik - twojw;                                              \
+  rot##_7 = twojk + twoiw;                                              \
+  rot##_8 = w2 - i2 - j2 + k2;                                          \
+                                                                        \
   wbody_0 = rot##_0*m##_0 + rot##_3*m##_1 + rot##_6*m##_2;              \
   wbody_1 = rot##_1*m##_0 + rot##_4*m##_1 + rot##_7*m##_2;              \
   wbody_2 = rot##_2*m##_0 + rot##_5*m##_1 + rot##_8*m##_2;              \
-									\
-  wbody_0 *= moments_0;							\
-  wbody_1 *= moments_1;							\
-  wbody_2 *= moments_2;							\
-									\
+                                                                        \
+  wbody_0 *= moments_0;                                                 \
+  wbody_1 *= moments_1;                                                 \
+  wbody_2 *= moments_2;                                                 \
+                                                                        \
   w##_0 = rot##_0*wbody_0 + rot##_1*wbody_1 + rot##_2*wbody_2;          \
   w##_1 = rot##_3*wbody_0 + rot##_4*wbody_1 + rot##_5*wbody_2;          \
   w##_2 = rot##_6*wbody_0 + rot##_7*wbody_1 + rot##_8*wbody_2;          \
 }
 
-#define ME_omega_richardson(dtf,dtq,angmomin,quatin,torque,i0,i1,i2)	\
-{									\
-  angmomin[0] += dtf * torque[0];					\
-  double angmom_0 = angmomin[0];					\
-  angmomin[1] += dtf * torque[1];					\
-  double angmom_1 = angmomin[1];					\
-  angmomin[2] += dtf * torque[2];					\
-  double angmom_2 = angmomin[2];					\
-									\
-  double quat_w = quatin[0];						\
-  double quat_i = quatin[1];						\
-  double quat_j = quatin[2];						\
-  double quat_k = quatin[3];						\
-									\
-  double omega_0, omega_1, omega_2;					\
-  ME_mq_to_omega(angmom,quat,i0,i1,i2,omega);				\
-									\
-  double wq_0, wq_1, wq_2, wq_3;					\
-  wq_0 = -omega_0*quat_i - omega_1*quat_j - omega_2*quat_k;		\
-  wq_1 = quat_w*omega_0 + omega_1*quat_k - omega_2*quat_j;		\
-  wq_2 = quat_w*omega_1 + omega_2*quat_i - omega_0*quat_k;		\
-  wq_3 = quat_w*omega_2 + omega_0*quat_j - omega_1*quat_i;		\
-									\
-  double qfull_w, qfull_i, qfull_j, qfull_k;				\
-  qfull_w = quat_w + dtq * wq_0;					\
-  qfull_i = quat_i + dtq * wq_1;					\
-  qfull_j = quat_j + dtq * wq_2;					\
-  qfull_k = quat_k + dtq * wq_3;					\
-  ME_qnormalize(qfull);							\
-									\
-  double qhalf_w, qhalf_i, qhalf_j, qhalf_k;				\
-  qhalf_w = quat_w + 0.5*dtq * wq_0;					\
-  qhalf_i = quat_i + 0.5*dtq * wq_1;					\
-  qhalf_j = quat_j + 0.5*dtq * wq_2;					\
-  qhalf_k = quat_k + 0.5*dtq * wq_3;					\
-  ME_qnormalize(qhalf);							\
-  									\
-  ME_mq_to_omega(angmom,qhalf,i0,i1,i2,omega);				\
-  wq_0 = -omega_0*qhalf_i - omega_1*qhalf_j - omega_2*qhalf_k;		\
-  wq_1 = qhalf_w*omega_0 + omega_1*qhalf_k - omega_2*qhalf_j;		\
-  wq_2 = qhalf_w*omega_1 + omega_2*qhalf_i - omega_0*qhalf_k;		\
-  wq_3 = qhalf_w*omega_2 + omega_0*qhalf_j - omega_1*qhalf_i;		\
-									\
-  qhalf_w += 0.5*dtq * wq_0;						\
-  qhalf_i += 0.5*dtq * wq_1;						\
-  qhalf_j += 0.5*dtq * wq_2;						\
-  qhalf_k += 0.5*dtq * wq_3;						\
-  ME_qnormalize(qhalf);							\
-									\
-  quat_w = 2.0*qhalf_w - qfull_w;					\
-  quat_i = 2.0*qhalf_i - qfull_i;					\
-  quat_j = 2.0*qhalf_j - qfull_j;					\
-  quat_k = 2.0*qhalf_k - qfull_k;					\
-  ME_qnormalize(quat);							\
-									\
-  quatin[0] = quat_w;							\
-  quatin[1] = quat_i;							\
-  quatin[2] = quat_j;							\
-  quatin[3] = quat_k;							\
+#define ME_omega_richardson(dtf,dtq,angmomin,quatin,torque,i0,i1,i2)    \
+{                                                                       \
+  angmomin[0] += dtf * torque[0];                                       \
+  double angmom_0 = angmomin[0];                                        \
+  angmomin[1] += dtf * torque[1];                                       \
+  double angmom_1 = angmomin[1];                                        \
+  angmomin[2] += dtf * torque[2];                                       \
+  double angmom_2 = angmomin[2];                                        \
+                                                                        \
+  double quat_w = quatin[0];                                            \
+  double quat_i = quatin[1];                                            \
+  double quat_j = quatin[2];                                            \
+  double quat_k = quatin[3];                                            \
+                                                                        \
+  double omega_0, omega_1, omega_2;                                     \
+  ME_mq_to_omega(angmom,quat,i0,i1,i2,omega);                           \
+                                                                        \
+  double wq_0, wq_1, wq_2, wq_3;                                        \
+  wq_0 = -omega_0*quat_i - omega_1*quat_j - omega_2*quat_k;             \
+  wq_1 = quat_w*omega_0 + omega_1*quat_k - omega_2*quat_j;              \
+  wq_2 = quat_w*omega_1 + omega_2*quat_i - omega_0*quat_k;              \
+  wq_3 = quat_w*omega_2 + omega_0*quat_j - omega_1*quat_i;              \
+                                                                        \
+  double qfull_w, qfull_i, qfull_j, qfull_k;                            \
+  qfull_w = quat_w + dtq * wq_0;                                        \
+  qfull_i = quat_i + dtq * wq_1;                                        \
+  qfull_j = quat_j + dtq * wq_2;                                        \
+  qfull_k = quat_k + dtq * wq_3;                                        \
+  ME_qnormalize(qfull);                                                 \
+                                                                        \
+  double qhalf_w, qhalf_i, qhalf_j, qhalf_k;                            \
+  qhalf_w = quat_w + 0.5*dtq * wq_0;                                    \
+  qhalf_i = quat_i + 0.5*dtq * wq_1;                                    \
+  qhalf_j = quat_j + 0.5*dtq * wq_2;                                    \
+  qhalf_k = quat_k + 0.5*dtq * wq_3;                                    \
+  ME_qnormalize(qhalf);                                                 \
+                                                                        \
+  ME_mq_to_omega(angmom,qhalf,i0,i1,i2,omega);                          \
+  wq_0 = -omega_0*qhalf_i - omega_1*qhalf_j - omega_2*qhalf_k;          \
+  wq_1 = qhalf_w*omega_0 + omega_1*qhalf_k - omega_2*qhalf_j;           \
+  wq_2 = qhalf_w*omega_1 + omega_2*qhalf_i - omega_0*qhalf_k;           \
+  wq_3 = qhalf_w*omega_2 + omega_0*qhalf_j - omega_1*qhalf_i;           \
+                                                                        \
+  qhalf_w += 0.5*dtq * wq_0;                                            \
+  qhalf_i += 0.5*dtq * wq_1;                                            \
+  qhalf_j += 0.5*dtq * wq_2;                                            \
+  qhalf_k += 0.5*dtq * wq_3;                                            \
+  ME_qnormalize(qhalf);                                                 \
+                                                                        \
+  quat_w = 2.0*qhalf_w - qfull_w;                                       \
+  quat_i = 2.0*qhalf_i - qfull_i;                                       \
+  quat_j = 2.0*qhalf_j - qfull_j;                                       \
+  quat_k = 2.0*qhalf_k - qfull_k;                                       \
+  ME_qnormalize(quat);                                                  \
+                                                                        \
+  quatin[0] = quat_w;                                                   \
+  quatin[1] = quat_i;                                                   \
+  quatin[2] = quat_j;                                                   \
+  quatin[3] = quat_k;                                                   \
 }
 
 #endif
diff -Naur lammps-19May17/src/USER-INTEL/nbin_intel.cpp lammps-20Jun17/src/USER-INTEL/nbin_intel.cpp
--- lammps-19May17/src/USER-INTEL/nbin_intel.cpp	2017-01-19 08:11:33.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/nbin_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -51,11 +51,11 @@
     const int * bins = this->bins;
     const int * _atombin = this->_atombin;
     const int * _binpacked = this->_binpacked;
-    #pragma offload_transfer target(mic:_cop)	\
+    #pragma offload_transfer target(mic:_cop)   \
       nocopy(binhead,bins,_atombin,_binpacked:alloc_if(0) free_if(1))
   }
   #endif
-}  
+}
 
 /* ----------------------------------------------------------------------
    setup for bin_atoms()
@@ -70,8 +70,8 @@
     #ifdef _LMP_INTEL_OFFLOAD
     if (_offload_alloc) {
       const int * binhead = this->binhead;
-      #pragma offload_transfer target(mic:_cop)	\
-	nocopy(binhead:alloc_if(0) free_if(1))
+      #pragma offload_transfer target(mic:_cop) \
+        nocopy(binhead:alloc_if(0) free_if(1))
     }
     #endif
 
@@ -98,8 +98,8 @@
       const int * bins = this->bins;
       const int * _atombin = this->_atombin;
       const int * _binpacked = this->_binpacked;
-      #pragma offload_transfer target(mic:_cop)	\
-	nocopy(bins,_atombin,_binpacked:alloc_if(0) free_if(1))
+      #pragma offload_transfer target(mic:_cop) \
+        nocopy(bins,_atombin,_binpacked:alloc_if(0) free_if(1))
     }
     #endif
     memory->destroy(bins);
@@ -157,10 +157,10 @@
     const flt_t dx = (INTEL_BIGP - bboxhi[0]);
     const flt_t dy = (INTEL_BIGP - bboxhi[1]);
     const flt_t dz = (INTEL_BIGP - bboxhi[2]);
-    if (dx * dx + dy * dy + dz * dz < 
-	static_cast<flt_t>(neighbor->cutneighmaxsq))
+    if (dx * dx + dy * dy + dz * dz <
+        static_cast<flt_t>(neighbor->cutneighmaxsq))
       error->one(FLERR,
-	"Intel package expects no atoms within cutoff of {1e15,1e15,1e15}.");
+        "Intel package expects no atoms within cutoff of {1e15,1e15,1e15}.");
   }
 
   // ---------- Grow and cast/pack buffers -------------
@@ -174,14 +174,16 @@
   biga.w = 1;
   buffers->get_x()[nall] = biga;
 
-  const int nthreads = comm->nthreads;
+  int nthreads;
+  if (comm->nthreads > INTEL_HTHREADS) nthreads = comm->nthreads;
+  else nthreads = 1;
   #if defined(_OPENMP)
-  #pragma omp parallel default(none) shared(buffers)
+  #pragma omp parallel if(nthreads > INTEL_HTHREADS)
   #endif
   {
     int ifrom, ito, tid;
     IP_PRE_omp_range_id_align(ifrom, ito, tid, nall, nthreads,
-			      sizeof(ATOM_T));
+                              sizeof(ATOM_T));
     buffers->thr_pack(ifrom, ito, 0);
   }
   _fix->stop_watch(TIME_PACK);
diff -Naur lammps-19May17/src/USER-INTEL/npair_full_bin_intel.cpp lammps-20Jun17/src/USER-INTEL/npair_full_bin_intel.cpp
--- lammps-19May17/src/USER-INTEL/npair_full_bin_intel.cpp	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/npair_full_bin_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -70,483 +70,62 @@
   #endif
 
   buffers->grow_list(list, atom->nlocal, comm->nthreads, off_end,
-		     _fix->nbor_pack_width());
+                     _fix->nbor_pack_width());
 
   int need_ic = 0;
   if (atom->molecular)
     dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
-			 neighbor->cutneighmax);
+                         neighbor->cutneighmax);
 
   #ifdef _LMP_INTEL_OFFLOAD
-  if (need_ic) {
-    if (offload_noghost) {
-      fbi<flt_t,acc_t,1,1>(1, list, buffers, 0, off_end);
-      fbi<flt_t,acc_t,1,1>(0, list, buffers, host_start, nlocal, off_end);
+  if (_fix->three_body_neighbor()) {
+    if (need_ic) {
+      if (offload_noghost) {
+        bin_newton<flt_t,acc_t,1,1,1,0,1>(1, list, buffers, 0, off_end);
+        bin_newton<flt_t,acc_t,1,1,1,0,1>(0, list, buffers, host_start, nlocal, off_end);
+      } else {
+        bin_newton<flt_t,acc_t,0,1,1,0,1>(1, list, buffers, 0, off_end);
+        bin_newton<flt_t,acc_t,0,1,1,0,1>(0, list, buffers, host_start, nlocal);
+      }
     } else {
-      fbi<flt_t,acc_t,0,1>(1, list, buffers, 0, off_end);
-      fbi<flt_t,acc_t,0,1>(0, list, buffers, host_start, nlocal);
+      if (offload_noghost) {
+        bin_newton<flt_t,acc_t,1,0,1,0,1>(1, list, buffers, 0, off_end);
+        bin_newton<flt_t,acc_t,1,0,1,0,1>(0, list, buffers, host_start, nlocal, off_end);
+      } else {
+        bin_newton<flt_t,acc_t,0,0,1,0,1>(1, list, buffers, 0, off_end);
+        bin_newton<flt_t,acc_t,0,0,1,0,1>(0, list, buffers, host_start, nlocal);
+      }
     }
   } else {
-    if (offload_noghost) {
-      fbi<flt_t,acc_t,1,0>(1, list, buffers, 0, off_end);
-      fbi<flt_t,acc_t,1,0>(0, list, buffers, host_start, nlocal, off_end);
+    if (need_ic) {
+      if (offload_noghost) {
+        bin_newton<flt_t,acc_t,1,1,1,0,0>(1, list, buffers, 0, off_end);
+        bin_newton<flt_t,acc_t,1,1,1,0,0>(0, list, buffers, host_start, nlocal, off_end);
+      } else {
+        bin_newton<flt_t,acc_t,0,1,1,0,0>(1, list, buffers, 0, off_end);
+        bin_newton<flt_t,acc_t,0,1,1,0,0>(0, list, buffers, host_start, nlocal);
+      }
     } else {
-      fbi<flt_t,acc_t,0,0>(1, list, buffers, 0, off_end);
-      fbi<flt_t,acc_t,0,0>(0, list, buffers, host_start, nlocal);
+      if (offload_noghost) {
+        bin_newton<flt_t,acc_t,1,0,1,0,0>(1, list, buffers, 0, off_end);
+        bin_newton<flt_t,acc_t,1,0,1,0,0>(0, list, buffers, host_start, nlocal, off_end);
+      } else {
+        bin_newton<flt_t,acc_t,0,0,1,0,0>(1, list, buffers, 0, off_end);
+        bin_newton<flt_t,acc_t,0,0,1,0,0>(0, list, buffers, host_start, nlocal);
+      }
     }
   }
   #else
-  if (need_ic)
-    fbi<flt_t,acc_t,0,1>(0, list, buffers, host_start, nlocal);
-  else
-    fbi<flt_t,acc_t,0,0>(0, list, buffers, host_start, nlocal);
-  #endif
-}
-
-template <class flt_t, class acc_t, int offload_noghost, int need_ic>
-void NPairFullBinIntel::
-fbi(const int offload, NeighList *list, IntelBuffers<flt_t,acc_t> *buffers,
-    const int astart, const int aend, const int offload_end) {
-
-  if (aend-astart == 0) return;
-
-  const int nall = atom->nlocal + atom->nghost;
-  int pad = 1;
-  int nall_t = nall;
-  #ifdef _LMP_INTEL_OFFLOAD
-  if (offload_noghost && offload) nall_t = atom->nlocal;
-  #endif
-
-  const int pack_width = _fix->nbor_pack_width();
-  const int pad_width = pad;
-
-  const ATOM_T * _noalias const x = buffers->get_x();
-  int * _noalias const firstneigh = buffers->firstneigh(list);
-  const int e_nall = nall_t;
-
-  const int molecular = atom->molecular;
-  int *ns = NULL;
-  tagint *s = NULL;
-  int tag_size = 0, special_size;
-  if (buffers->need_tag()) tag_size = e_nall;
-  if (molecular) {
-    s = atom->special[0];
-    ns = atom->nspecial[0];
-    special_size = aend;
+  if (_fix->three_body_neighbor()) {
+    if (need_ic)
+      bin_newton<flt_t,acc_t,0,1,1,0,1>(0, list, buffers, host_start, nlocal);
+    else
+      bin_newton<flt_t,acc_t,0,0,1,0,1>(0, list, buffers, host_start, nlocal);
   } else {
-    s = &buffers->_special_holder;
-    ns = &buffers->_nspecial_holder;
-    special_size = 0;
-  }
-  const tagint * _noalias const special = s;
-  const int * _noalias const nspecial = ns;
-  const int maxspecial = atom->maxspecial;
-  const tagint * _noalias const tag = atom->tag;
-
-  int * _noalias const ilist = list->ilist;
-  int * _noalias numneigh = list->numneigh;
-  int * _noalias const cnumneigh = buffers->cnumneigh(list);
-  const int nstencil = this->nstencil;
-  const int * _noalias const stencil = this->stencil;
-  const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
-  const int ntypes = atom->ntypes + 1;
-  const int nlocal = atom->nlocal;
-
-  #ifndef _LMP_INTEL_OFFLOAD
-  int * const mask = atom->mask;
-  tagint * const molecule = atom->molecule;
-  #endif
-
-  int tnum;
-  int *overflow;
-  double *timer_compute;
-  #ifdef _LMP_INTEL_OFFLOAD
-  if (offload) {
-    timer_compute = _fix->off_watch_neighbor();
-    tnum = buffers->get_off_threads();
-    overflow = _fix->get_off_overflow_flag();
-    _fix->stop_watch(TIME_HOST_NEIGHBOR);
-    _fix->start_watch(TIME_OFFLOAD_LATENCY);
-  } else 
-  #endif
-  {
-    tnum = comm->nthreads;
-    overflow = _fix->get_overflow_flag();
+    if (need_ic)
+      bin_newton<flt_t,acc_t,0,1,1,0,0>(0, list, buffers, host_start, nlocal);
+    else
+      bin_newton<flt_t,acc_t,0,0,1,0,0>(0, list, buffers, host_start, nlocal);
   }
-  const int nthreads = tnum;
-  const int maxnbors = buffers->get_max_nbors();
-  int * _noalias const atombin = buffers->get_atombin();
-  const int * _noalias const binpacked = buffers->get_binpacked();
-
-  const int xperiodic = domain->xperiodic;
-  const int yperiodic = domain->yperiodic;
-  const int zperiodic = domain->zperiodic;
-  const flt_t xprd_half = domain->xprd_half;
-  const flt_t yprd_half = domain->yprd_half;
-  const flt_t zprd_half = domain->zprd_half;
-
-  #ifdef _LMP_INTEL_OFFLOAD
-  const int * _noalias const binhead = this->binhead;
-  const int * _noalias const bins = this->bins;
-  const int cop = _fix->coprocessor_number();
-  const int separate_buffers = _fix->separate_buffers();
-  #pragma offload target(mic:cop) if(offload) \
-    in(x:length(e_nall+1) alloc_if(0) free_if(0)) \
-    in(tag:length(tag_size) alloc_if(0) free_if(0)) \
-    in(special:length(special_size*maxspecial) alloc_if(0) free_if(0)) \
-    in(nspecial:length(special_size*3) alloc_if(0) free_if(0)) \
-    in(bins,binpacked:length(nall) alloc_if(0) free_if(0)) \
-    in(binhead:length(mbins+1) alloc_if(0) free_if(0)) \
-    in(cutneighsq:length(0) alloc_if(0) free_if(0)) \
-    in(firstneigh:length(0) alloc_if(0) free_if(0)) \
-    in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
-    out(numneigh:length(0) alloc_if(0) free_if(0)) \
-    in(ilist:length(0) alloc_if(0) free_if(0)) \
-    in(atombin:length(aend) alloc_if(0) free_if(0)) \
-    in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
-    in(maxnbors,nthreads,maxspecial,nstencil,e_nall,offload,pack_width)	\
-    in(offload_end,separate_buffers,astart, aend, nlocal, molecular, ntypes) \
-    in(xperiodic, yperiodic, zperiodic, xprd_half, yprd_half, zprd_half) \
-    out(overflow:length(5) alloc_if(0) free_if(0)) \
-    out(timer_compute:length(1) alloc_if(0) free_if(0)) \
-    signal(tag)
-  #endif
-  {
-    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
-    *timer_compute = MIC_Wtime();
-    #endif
-
-    #ifdef _LMP_INTEL_OFFLOAD
-    overflow[LMP_LOCAL_MIN] = astart;
-    overflow[LMP_LOCAL_MAX] = aend - 1;
-    overflow[LMP_GHOST_MIN] = e_nall;
-    overflow[LMP_GHOST_MAX] = -1;
-    #endif
-
-    int nstencilp = 0;
-    int binstart[INTEL_MAX_STENCIL], binend[INTEL_MAX_STENCIL];
-    for (int k = 0; k < nstencil; k++) {
-      binstart[nstencilp] = stencil[k];
-      int end = stencil[k] + 1;
-      for (int kk = k + 1; kk < nstencil; kk++) {
-        if (stencil[kk-1]+1 == stencil[kk]) {
-          end++;
-          k++;
-        } else break;
-      }
-      binend[nstencilp] = end;
-      nstencilp++;
-    }
-
-    #if defined(_OPENMP)
-    #pragma omp parallel default(none) \
-      shared(numneigh, overflow, nstencilp, binstart, binend)
-    #endif
-    {
-      #ifdef _LMP_INTEL_OFFLOAD
-      int lmin = e_nall, lmax = -1, gmin = e_nall, gmax = -1;
-      #endif
-
-      const int num = aend - astart;
-      int tid, ifrom, ito;
-
-      IP_PRE_omp_range_id_vec(ifrom, ito, tid, num, nthreads, pack_width);
-      ifrom += astart;
-      ito += astart;
-      int e_ito = ito;
-      if (ito == num) {
-	int imod = ito % pack_width;
-	if (imod) e_ito += pack_width - imod;
-      }
-      const int list_size = (e_ito + tid * 2 + 2) * maxnbors;
-      int which;
-      int pack_offset = maxnbors * pack_width;
-      int ct = (ifrom + tid * 2) * maxnbors;
-      int *neighptr = firstneigh + ct;
-      const int obound = pack_offset + maxnbors * 2;
-
-      int max_chunk = 0;
-      int lane = 0;
-      for (int i = ifrom; i < ito; i++) {
-        const flt_t xtmp = x[i].x;
-        const flt_t ytmp = x[i].y;
-        const flt_t ztmp = x[i].z;
-        const int itype = x[i].w;
-        const tagint itag = tag[i];
-        const int ioffset = ntypes * itype;
-
-        const int ibin = atombin[i];
-	int raw_count = pack_offset;
-
-        // loop over all atoms in surrounding bins in stencil including self
-        // skip i = j
-	if (exclude) {
-	  for (int k = 0; k < nstencilp; k++) {
-	    const int bstart = binhead[ibin + binstart[k]];
-	    const int bend = binhead[ibin + binend[k]];
-            #ifndef _LMP_INTEL_OFFLOAD
-	    #ifdef INTEL_VMASK
-            #pragma simd
-	    #endif
-            #endif
-	    for (int jj = bstart; jj < bend; jj++) {
-	      int j = binpacked[jj];
-
-	      if (i == j) j=e_nall;
-	    
-              #ifdef _LMP_INTEL_OFFLOAD
-	      if (offload_noghost) {
-                if (j < nlocal) {
-                  if (i < offload_end) continue;
-                } else if (offload) continue;
-              }
-	      #endif
-
-              #ifndef _LMP_INTEL_OFFLOAD
-	      const int jtype = x[j].w;
-	      if (exclusion(i,j,itype,jtype,mask,molecule)) continue;
-	      #endif
-
-	      neighptr[raw_count++] = j;
-            }
-          }
-	} else {
-	  for (int k = 0; k < nstencilp; k++) {
-	    const int bstart = binhead[ibin + binstart[k]];
-	    const int bend = binhead[ibin + binend[k]];
-            #ifndef _LMP_INTEL_OFFLOAD
-	    #ifdef INTEL_VMASK
-            #pragma simd
-            #endif
-            #endif
-	    for (int jj = bstart; jj < bend; jj++) {
-	      int j = binpacked[jj];
-
-	      if (i == j) j=e_nall;
-	    
-              #ifdef _LMP_INTEL_OFFLOAD
-	      if (offload_noghost) {
-                if (j < nlocal) {
-                  if (i < offload_end) continue;
-                } else if (offload) continue;
-              }
-	      #endif
-
-	      neighptr[raw_count++] = j;
-            }
-          }
-	}
-
-	if (raw_count > obound) *overflow = 1;
-
-        #if defined(LMP_SIMD_COMPILER)
-	#ifdef _LMP_INTEL_OFFLOAD
-	int vlmin = lmin, vlmax = lmax, vgmin = gmin, vgmax = gmax;
-	#if __INTEL_COMPILER+0 > 1499
-	#pragma vector aligned
-        #pragma simd reduction(max:vlmax,vgmax) reduction(min:vlmin, vgmin)
-	#endif
-	#else
-	#pragma vector aligned
-        #pragma simd
-	#endif
-	#endif
-	for (int u = pack_offset; u < raw_count; u++) {
-          int j = neighptr[u];
-          const flt_t delx = xtmp - x[j].x;
-          const flt_t dely = ytmp - x[j].y;
-          const flt_t delz = ztmp - x[j].z;
-          const int jtype = x[j].w;
-          const flt_t rsq = delx * delx + dely * dely + delz * delz;
-          if (rsq > cutneighsq[ioffset + jtype]) 
-	    neighptr[u] = e_nall;
-	  else {
-            if (need_ic) {
-              int no_special;
-              ominimum_image_check(no_special, delx, dely, delz);
-              if (no_special)
-                neighptr[u] = -j - 1;
-            }
-            #ifdef _LMP_INTEL_OFFLOAD
-            if (j < nlocal) {
-              if (j < vlmin) vlmin = j;
-              if (j > vlmax) vlmax = j;
-            } else {
-              if (j < vgmin) vgmin = j;
-              if (j > vgmax) vgmax = j;
-            }
-            #endif
-	  }
-	}
-        #ifdef _LMP_INTEL_OFFLOAD
-	lmin = MIN(lmin,vlmin);
-	gmin = MIN(gmin,vgmin);
-	lmax = MAX(lmax,vlmax);
-	gmax = MAX(gmax,vgmax);
-        #endif
-
-        int n = lane, n2 = pack_offset;
-	for (int u = pack_offset; u < raw_count; u++) {
-	  const int j = neighptr[u];
-	  int pj = j;
-	  if (pj < e_nall) {
-	    if (need_ic)
-	      if (pj < 0) pj = -pj - 1;
-	
-	    const int jtag = tag[pj];
-	    int flist = 0;
-	    if (itag > jtag) {
-	      if ((itag+jtag) % 2 == 0) flist = 1;
-	    } else if (itag < jtag) {
-	      if ((itag+jtag) % 2 == 1) flist = 1;
-	    } else {
-              if (x[pj].z < ztmp) flist = 1;
-	      else if (x[pj].z == ztmp && x[pj].y < ytmp) flist = 1;
-	      else if (x[pj].z == ztmp && x[pj].y == ytmp && x[pj].x < xtmp) 
-	      flist = 1;
-	    }
-	    if (flist) {
-	      neighptr[n2++] = j;
-	    } else {
-	      neighptr[n] = j;
-	      n += pack_width;
-	    }
-          }
-        }
-	int ns = (n - lane) / pack_width;
-	atombin[i] = ns;
-	for (int u = pack_offset; u < n2; u++) {
-	  neighptr[n] = neighptr[u];
-	  n += pack_width;
-	}
-
-        ilist[i] = i;
-        cnumneigh[i] = ct + lane;
-	ns += n2 - pack_offset;
-        numneigh[i] = ns;
-
-	if (ns > max_chunk) max_chunk = ns;
-	lane++;
-	if (lane == pack_width) {
-	  ct += max_chunk * pack_width;
-	  const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
-	  const int edge = (ct % alignb);
-	  if (edge) ct += alignb - edge;
-	  neighptr = firstneigh + ct;
-	  max_chunk = 0;
-	  pack_offset = maxnbors * pack_width;
-	  lane = 0;
-	  if (ct + obound > list_size) {
-  	    if (i < ito - 1) {
-	      *overflow = 1;
-	      ct = (ifrom + tid * 2) * maxnbors;
-	    }
-          }
-	}
-      }
-
-      if (*overflow == 1)
-        for (int i = ifrom; i < ito; i++)
-          numneigh[i] = 0;
-
-      #ifdef _LMP_INTEL_OFFLOAD
-      if (separate_buffers) {
-        #if defined(_OPENMP)
-        #pragma omp critical
-        #endif
-        {
-          if (lmin < overflow[LMP_LOCAL_MIN]) overflow[LMP_LOCAL_MIN] = lmin;
-          if (lmax > overflow[LMP_LOCAL_MAX]) overflow[LMP_LOCAL_MAX] = lmax;
-          if (gmin < overflow[LMP_GHOST_MIN]) overflow[LMP_GHOST_MIN] = gmin;
-          if (gmax > overflow[LMP_GHOST_MAX]) overflow[LMP_GHOST_MAX] = gmax;
-        }
-        #pragma omp barrier
-      }
-
-      int ghost_offset = 0, nall_offset = e_nall;
-      if (separate_buffers) {
-        int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN];
-        if (nghost < 0) nghost = 0;
-        if (offload) {
-          ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1;
-          nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost;
-        } else {
-          ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
-          nall_offset = nlocal + nghost;
-        }
-      }
-      #endif
-
-      if (molecular) {
-        for (int i = ifrom; i < ito; ++i) {
-          int * _noalias jlist = firstneigh + cnumneigh[i];
-          const int jnum = numneigh[i];
-
-	  const int trip = jnum * pack_width;
-          for (int jj = 0; jj < trip; jj+=pack_width) {
-            const int j = jlist[jj];
-	    if (need_ic && j < 0) {
-	      which = 0;
-	      jlist[jj] = -j - 1;
-	    } else
-              ofind_special(which, special, nspecial, i, tag[j]);
-            #ifdef _LMP_INTEL_OFFLOAD
-            if (j >= nlocal) {
-              if (j == e_nall)
-                jlist[jj] = nall_offset;
-              else if (which)
-                jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
-              else jlist[jj]-=ghost_offset;
-            } else
-            #endif
-            if (which) jlist[jj] = j ^ (which << SBBITS);
-          }
-        }
-      }
-      #ifdef _LMP_INTEL_OFFLOAD
-      else if (separate_buffers) {
-        for (int i = ifrom; i < ito; ++i) {
-          int * _noalias jlist = firstneigh + cnumneigh[i];
-          const int jnum = numneigh[i];
-          int jj = 0;
-          for (jj = 0; jj < jnum; jj++) {
-            if (jlist[jj] >= nlocal) {
-	      if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
-	      else jlist[jj] -= ghost_offset;
-	    }
-          }
-        }
-      }
-      #endif
-    } // end omp
-    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
-    *timer_compute = MIC_Wtime() - *timer_compute;
-    #endif
-  } // end offload
-
-  #ifdef _LMP_INTEL_OFFLOAD
-  if (offload) {
-    _fix->stop_watch(TIME_OFFLOAD_LATENCY);
-    _fix->start_watch(TIME_HOST_NEIGHBOR);
-    for (int n = 0; n < aend; n++) {
-      ilist[n] = n;
-      numneigh[n] = 0;
-    }
-  } else {
-    for (int i = astart; i < aend; i++)
-      list->firstneigh[i] = firstneigh + cnumneigh[i];
-    if (separate_buffers) {
-      _fix->start_watch(TIME_PACK);
-      _fix->set_neighbor_host_sizes();
-      buffers->pack_sep_from_single(_fix->host_min_local(),
-                                    _fix->host_used_local(),
-                                    _fix->host_min_ghost(),
-                                    _fix->host_used_ghost());
-      _fix->stop_watch(TIME_PACK);
-    }
-  }
-  #else
-  for (int i = astart; i < aend; i++)
-    list->firstneigh[i] = firstneigh + cnumneigh[i];
   #endif
 }
diff -Naur lammps-19May17/src/USER-INTEL/npair_full_bin_intel.h lammps-20Jun17/src/USER-INTEL/npair_full_bin_intel.h
--- lammps-19May17/src/USER-INTEL/npair_full_bin_intel.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/npair_full_bin_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(full/bin/intel,
            NPairFullBinIntel,
-           NP_FULL | NP_BIN | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | 
+           NP_FULL | NP_BIN | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI |
            NP_INTEL)
 #else
 
@@ -36,9 +36,6 @@
  private:
   template <class flt_t, class acc_t>
   void fbi(NeighList *, IntelBuffers<flt_t,acc_t> *);
-  template <class flt_t, class acc_t, int, int>
-  void fbi(const int, NeighList *, IntelBuffers<flt_t,acc_t> *, const int,
-	   const int, const int offload_end = 0);
 };
 
 }
diff -Naur lammps-19May17/src/USER-INTEL/npair_half_bin_newtoff_intel.cpp lammps-20Jun17/src/USER-INTEL/npair_half_bin_newtoff_intel.cpp
--- lammps-19May17/src/USER-INTEL/npair_half_bin_newtoff_intel.cpp	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/npair_half_bin_newtoff_intel.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,451 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: W. Michael Brown (Intel)
-------------------------------------------------------------------------- */
-
-#include "npair_half_bin_newtoff_intel.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "atom.h"
-#include "comm.h"
-#include "group.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-NPairHalfBinNewtoffIntel::NPairHalfBinNewtoffIntel(LAMMPS *lmp) : 
-  NPairIntel(lmp) {}
-
-/* ----------------------------------------------------------------------
-   binned neighbor list construction with partial Newton's 3rd law
-   each owned atom i checks own bin and other bins in stencil
-   pair stored once if i,j are both owned and i < j
-   pair stored by me if j is ghost (also stored by proc owning j)
-------------------------------------------------------------------------- */
-
-void NPairHalfBinNewtoffIntel::build(NeighList *list)
-{
-  if (nstencil > INTEL_MAX_STENCIL_CHECK)
-    error->all(FLERR, "Too many neighbor bins for USER-INTEL package.");
-
-  #ifdef _LMP_INTEL_OFFLOAD
-  if (exclude)
-    error->all(FLERR, "Exclusion lists not yet supported for Intel offload");
-  #endif
-
-  if (_fix->precision() == FixIntel::PREC_MODE_MIXED)
-    hbnni(list, _fix->get_mixed_buffers());
-  else if (_fix->precision() == FixIntel::PREC_MODE_DOUBLE)
-    hbnni(list, _fix->get_double_buffers());
-  else
-    hbnni(list, _fix->get_single_buffers());
-
-  _fix->stop_watch(TIME_HOST_NEIGHBOR);
-}
-
-template <class flt_t, class acc_t>
-void NPairHalfBinNewtoffIntel::
-hbnni(NeighList *list, IntelBuffers<flt_t,acc_t> *buffers) {
-  const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
-  list->inum = nlocal;
-
-  const int off_end = _fix->offload_end_neighbor();
-  int host_start = off_end;;
-
-  #ifdef _LMP_INTEL_OFFLOAD
-  if (off_end) grow_stencil();
-  if (_fix->full_host_list()) host_start = 0;
-  #endif
-
-  buffers->grow_list(list, atom->nlocal, comm->nthreads, off_end);
-
-  int need_ic = 0;
-  if (atom->molecular)
-    dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
-			 neighbor->cutneighmax);
-
-  #ifdef _LMP_INTEL_OFFLOAD
-  if (need_ic) {
-    hbnni<flt_t,acc_t,1>(1, list, buffers, 0, off_end);
-    hbnni<flt_t,acc_t,1>(0, list, buffers, host_start, nlocal);
-  } else {
-    hbnni<flt_t,acc_t,0>(1, list, buffers, 0, off_end);
-    hbnni<flt_t,acc_t,0>(0, list, buffers, host_start, nlocal);
-  }
-  #else
-  if (need_ic)
-    hbnni<flt_t,acc_t,1>(0, list, buffers, host_start, nlocal);
-  else
-    hbnni<flt_t,acc_t,0>(0, list, buffers, host_start, nlocal);
-  #endif
-}
-
-template <class flt_t, class acc_t, int need_ic>
-void NPairHalfBinNewtoffIntel::
-hbnni(const int offload, NeighList *list, IntelBuffers<flt_t,acc_t> *buffers,
-      const int astart, const int aend) {
-
-  if (aend-astart == 0) return;
-
-  const int nall = atom->nlocal + atom->nghost;
-  int pad = 1;
-
-  #ifdef _LMP_INTEL_OFFLOAD
-  if (offload) {
-    if (INTEL_MIC_NBOR_PAD > 1)
-      pad = INTEL_MIC_NBOR_PAD * sizeof(float) / sizeof(flt_t);
-  } else
-  #endif
-    if (INTEL_NBOR_PAD > 1)
-      pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);
-  const int pad_width = pad;
-
-  const ATOM_T * _noalias const x = buffers->get_x();
-  int * _noalias const firstneigh = buffers->firstneigh(list);
-
-  const int molecular = atom->molecular;
-  int *ns = NULL;
-  tagint *s = NULL;
-  int tag_size = 0, special_size;
-  if (buffers->need_tag()) tag_size = nall;
-  if (molecular) {
-    s = atom->special[0];
-    ns = atom->nspecial[0];
-    special_size = aend;
-  } else {
-    s = &buffers->_special_holder;
-    ns = &buffers->_nspecial_holder;
-    special_size = 0;
-  }
-  const tagint * _noalias const special = s;
-  const int * _noalias const nspecial = ns;
-  const int maxspecial = atom->maxspecial;
-  const tagint * _noalias const tag = atom->tag;
-
-  int * _noalias const ilist = list->ilist;
-  int * _noalias numneigh = list->numneigh;
-  int * _noalias const cnumneigh = buffers->cnumneigh(list);
-  const int nstencil = this->nstencil;
-  const int * _noalias const stencil = this->stencil;
-  const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
-  const int ntypes = atom->ntypes + 1;
-  const int nlocal = atom->nlocal;
-
-  #ifndef _LMP_INTEL_OFFLOAD
-  int * const mask = atom->mask;
-  tagint * const molecule = atom->molecule;
-  #endif
-
-  int tnum;
-  int *overflow;
-  double *timer_compute;
-  #ifdef _LMP_INTEL_OFFLOAD
-  if (offload) {
-    timer_compute = _fix->off_watch_neighbor();
-    tnum = buffers->get_off_threads();
-    overflow = _fix->get_off_overflow_flag();
-    _fix->stop_watch(TIME_HOST_NEIGHBOR);
-    _fix->start_watch(TIME_OFFLOAD_LATENCY);
-  } else 
-  #endif
-  {
-    tnum = comm->nthreads;
-    overflow = _fix->get_overflow_flag();
-  }
-  const int nthreads = tnum;
-  const int maxnbors = buffers->get_max_nbors();
-  int * _noalias const atombin = buffers->get_atombin();
-  const int * _noalias const binpacked = buffers->get_binpacked();
-
-  const int xperiodic = domain->xperiodic;
-  const int yperiodic = domain->yperiodic;
-  const int zperiodic = domain->zperiodic;
-  const flt_t xprd_half = domain->xprd_half;
-  const flt_t yprd_half = domain->yprd_half;
-  const flt_t zprd_half = domain->zprd_half;
-
-  #ifdef _LMP_INTEL_OFFLOAD
-  const int * _noalias const binhead = this->binhead;
-  const int * _noalias const bins = this->bins;
-  const int cop = _fix->coprocessor_number();
-  const int separate_buffers = _fix->separate_buffers();
-  #pragma offload target(mic:cop) if(offload) \
-    in(x:length(nall+1) alloc_if(0) free_if(0)) \
-    in(tag:length(tag_size) alloc_if(0) free_if(0)) \
-    in(special:length(special_size*maxspecial) alloc_if(0) free_if(0)) \
-    in(nspecial:length(special_size*3) alloc_if(0) free_if(0)) \
-    in(bins,binpacked:length(nall) alloc_if(0) free_if(0)) \
-    in(binhead:length(mbins+1) alloc_if(0) free_if(0)) \
-    in(cutneighsq:length(0) alloc_if(0) free_if(0)) \
-    in(firstneigh:length(0) alloc_if(0) free_if(0)) \
-    in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
-    out(numneigh:length(0) alloc_if(0) free_if(0)) \
-    in(ilist:length(0) alloc_if(0) free_if(0)) \
-    in(atombin:length(aend) alloc_if(0) free_if(0)) \
-    in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
-    in(maxnbors,nthreads,maxspecial,nstencil,pad_width,offload,nall)  \
-    in(separate_buffers, astart, aend, nlocal, molecular, ntypes) \
-    in(xperiodic, yperiodic, zperiodic, xprd_half, yprd_half, zprd_half) \
-    out(overflow:length(5) alloc_if(0) free_if(0)) \
-    out(timer_compute:length(1) alloc_if(0) free_if(0)) \
-    signal(tag)
-  #endif
-  {
-    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
-    *timer_compute = MIC_Wtime();
-    #endif
-
-    #ifdef _LMP_INTEL_OFFLOAD
-    overflow[LMP_LOCAL_MIN] = astart;
-    overflow[LMP_LOCAL_MAX] = aend - 1;
-    overflow[LMP_GHOST_MIN] = nall;
-    overflow[LMP_GHOST_MAX] = -1;
-    #endif
-
-    int nstencilp = 0;
-    int binstart[INTEL_MAX_STENCIL], binend[INTEL_MAX_STENCIL];
-    for (int k = 0; k < nstencil; k++) {
-      binstart[nstencilp] = stencil[k];
-      int end = stencil[k] + 1;
-      for (int kk = k + 1; kk < nstencil; kk++) {
-        if (stencil[kk-1]+1 == stencil[kk]) {
-          end++;
-          k++;
-        } else break;
-      }
-      binend[nstencilp] = end;
-      nstencilp++;
-    }
-
-    #if defined(_OPENMP)
-    #pragma omp parallel default(none) \
-      shared(numneigh, overflow, nstencilp, binstart, binend)
-    #endif
-    {
-      #ifdef _LMP_INTEL_OFFLOAD
-      int lmin = nall, lmax = -1, gmin = nall, gmax = -1;
-      #endif
-
-      const int num = aend - astart;
-      int tid, ifrom, ito;
-      IP_PRE_omp_range_id(ifrom, ito, tid, num, nthreads);
-      ifrom += astart;
-      ito += astart;
-
-      int which;
-
-      const int list_size = (ito + tid + 1) * maxnbors;
-      int ct = (ifrom + tid) * maxnbors;
-      int *neighptr = firstneigh + ct;
-
-      for (int i = ifrom; i < ito; i++) {
-        int j, k, n, n2, itype, jtype, ibin;
-        double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
-
-        n = 0;
-        n2 = maxnbors;
-
-        xtmp = x[i].x;
-        ytmp = x[i].y;
-        ztmp = x[i].z;
-        itype = x[i].w;
-        const int ioffset = ntypes*itype;
-
-        // loop over all atoms in other bins in stencil including self
-        // only store pair if i < j
-        // stores own/own pairs only once
-        // stores own/ghost pairs on both procs
-
-        ibin = atombin[i];
-
-        for (k = 0; k < nstencilp; k++) {
-          const int bstart = binhead[ibin + binstart[k]];
-          const int bend = binhead[ibin + binend[k]];
-          for (int jj = bstart; jj < bend; jj++) {
-            const int j = binpacked[jj];
-             if (j <= i) continue;
-
-            jtype = x[j].w;
-            #ifndef _LMP_INTEL_OFFLOAD
-            if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
-            #endif
-
-            delx = xtmp - x[j].x;
-            dely = ytmp - x[j].y;
-            delz = ztmp - x[j].z;
-            rsq = delx * delx + dely * dely + delz * delz;
-            if (rsq <= cutneighsq[ioffset + jtype]) {
-              if (j < nlocal) {
-                if (need_ic) {
-                  int no_special;
-                  ominimum_image_check(no_special, delx, dely, delz);
-                  if (no_special)
-                    neighptr[n++] = -j - 1;
-		  else
-                    neighptr[n++] = j;
-                } else
-                  neighptr[n++] = j;
-                #ifdef _LMP_INTEL_OFFLOAD
-		if (j < lmin) lmin = j;
-		if (j > lmax) lmax = j;
-                #endif
-              } else {
-                if (need_ic) {
-                  int no_special;
-                  ominimum_image_check(no_special, delx, dely, delz);
-                  if (no_special)
-                    neighptr[n2++] = -j - 1;
-		  else
-                    neighptr[n2++] = j;
-                } else
-                  neighptr[n2++] = j;
-	        #ifdef _LMP_INTEL_OFFLOAD
-		if (j < gmin) gmin = j;
-		if (j > gmax) gmax = j;
-                #endif
-	      }
-	    }
-          }
-        }
-        ilist[i] = i;
-
-        cnumneigh[i] = ct;
-        if (n > maxnbors) *overflow = 1;
-        for (k = maxnbors; k < n2; k++) neighptr[n++] = neighptr[k];
-
-        const int edge = (n % pad_width);
-        if (edge) {
-          const int pad_end = n + (pad_width - edge);
-          #if defined(LMP_SIMD_COMPILER)
-          #pragma loop_count min=1, max=15, avg=8
-          #endif
-          for ( ; n < pad_end; n++)
-            neighptr[n] = nall;
-        }
-        numneigh[i] = n;
-        while((n % (INTEL_DATA_ALIGN / sizeof(int))) != 0) n++;
-        ct += n;
-        neighptr += n;
-        if (ct + n + maxnbors > list_size) {
-          *overflow = 1;
-	  ct = (ifrom + tid) * maxnbors;
-        }
-      }
-
-      if (*overflow == 1)
-	for (int i = ifrom; i < ito; i++)
-	  numneigh[i] = 0;
-
-      #ifdef _LMP_INTEL_OFFLOAD
-      if (separate_buffers) {
-        #if defined(_OPENMP)
-        #pragma omp critical
-        #endif
-        {
-          if (lmin < overflow[LMP_LOCAL_MIN]) overflow[LMP_LOCAL_MIN] = lmin;
-          if (lmax > overflow[LMP_LOCAL_MAX]) overflow[LMP_LOCAL_MAX] = lmax;
-          if (gmin < overflow[LMP_GHOST_MIN]) overflow[LMP_GHOST_MIN] = gmin;
-          if (gmax > overflow[LMP_GHOST_MAX]) overflow[LMP_GHOST_MAX] = gmax;
-        }
-        #pragma omp barrier
-      }
-
-      int ghost_offset = 0, nall_offset = nall;
-      if (separate_buffers) {
-        int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN];
-        if (nghost < 0) nghost = 0;
-        if (offload) {
-          ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1;
-          nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost;
-	} else {
-          ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
-          nall_offset = nlocal + nghost;
-        }
-      }
-      #endif
-
-      if (molecular) {
-        for (int i = ifrom; i < ito; ++i) {
-          int * _noalias jlist = firstneigh + cnumneigh[i];
-          const int jnum = numneigh[i];
-          for (int jj = 0; jj < jnum; jj++) {
-            const int j = jlist[jj];
-	    if (need_ic && j < 0) {
-	      which = 0;
-	      jlist[jj] = -j - 1;
-	    } else
-              ofind_special(which, special, nspecial, i, tag[j]);
-            #ifdef _LMP_INTEL_OFFLOAD
-	    if (j >= nlocal) {
-	      if (j == nall)
-		jlist[jj] = nall_offset;
-	      else if (which) 
-		jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
-	      else jlist[jj]-=ghost_offset;
-            } else
-            #endif
-	      if (which) jlist[jj] = j ^ (which << SBBITS);
-          }
-        }
-      }
-      #ifdef _LMP_INTEL_OFFLOAD
-      else if (separate_buffers) {
-	for (int i = ifrom; i < ito; ++i) {
-          int * _noalias jlist = firstneigh + cnumneigh[i];
-          const int jnum = numneigh[i];
-	  int jj = 0;
-	  for (jj = 0; jj < jnum; jj++)
-	    if (jlist[jj] >= nlocal) break;
-	  while (jj < jnum) {
-	    if (jlist[jj] == nall) jlist[jj] = nall_offset;
-	    else jlist[jj] -= ghost_offset;
-	    jj++;
-	  }
-	}
-      }
-      #endif
-    } // end omp
-    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
-    *timer_compute = MIC_Wtime() - *timer_compute;
-    #endif
-  } // end offload
-
-  #ifdef _LMP_INTEL_OFFLOAD
-  if (offload) {
-    _fix->stop_watch(TIME_OFFLOAD_LATENCY);
-    _fix->start_watch(TIME_HOST_NEIGHBOR);
-    for (int n = 0; n < aend; n++) {
-      ilist[n] = n;
-      numneigh[n] = 0;
-    }
-  } else {
-    for (int i = astart; i < aend; i++)
-      list->firstneigh[i] = firstneigh + cnumneigh[i];
-    if (separate_buffers) {
-      _fix->start_watch(TIME_PACK);
-      _fix->set_neighbor_host_sizes();
-      buffers->pack_sep_from_single(_fix->host_min_local(),
-				    _fix->host_used_local(),
-				    _fix->host_min_ghost(),
-				    _fix->host_used_ghost());
-      _fix->stop_watch(TIME_PACK);
-    }
-  }
-  #else
-  for (int i = astart; i < aend; i++)
-    list->firstneigh[i] = firstneigh + cnumneigh[i];
-  #endif
-}
diff -Naur lammps-19May17/src/USER-INTEL/npair_half_bin_newtoff_intel.h lammps-20Jun17/src/USER-INTEL/npair_half_bin_newtoff_intel.h
--- lammps-19May17/src/USER-INTEL/npair_half_bin_newtoff_intel.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/npair_half_bin_newtoff_intel.h	1969-12-31 17:00:00.000000000 -0700
@@ -1,52 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef NPAIR_CLASS
-
-NPairStyle(half/bin/newtoff/intel,
-           NPairHalfBinNewtoffIntel,
-           NP_HALF | NP_BIN | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_INTEL)
-
-#else
-
-#ifndef LMP_NPAIR_HALF_BIN_NEWTOFF_INTEL_H
-#define LMP_NPAIR_HALF_BIN_NEWTOFF_INTEL_H
-
-#include "npair_intel.h"
-#include "fix_intel.h"
-
-namespace LAMMPS_NS {
-
-class NPairHalfBinNewtoffIntel : public NPairIntel {
- public:
-  NPairHalfBinNewtoffIntel(class LAMMPS *);
-  ~NPairHalfBinNewtoffIntel() {}
-  void build(class NeighList *);
-
- private:
-  template <class flt_t, class acc_t>
-  void hbnni(NeighList *, IntelBuffers<flt_t,acc_t> *);
-  template <class flt_t, class acc_t, int>
-  void hbnni(const int, NeighList *, IntelBuffers<flt_t,acc_t> *, const int,
-	     const int);
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-
-*/
diff -Naur lammps-19May17/src/USER-INTEL/npair_half_bin_newton_intel.cpp lammps-20Jun17/src/USER-INTEL/npair_half_bin_newton_intel.cpp
--- lammps-19May17/src/USER-INTEL/npair_half_bin_newton_intel.cpp	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/npair_half_bin_newton_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -26,7 +26,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfBinNewtonIntel::NPairHalfBinNewtonIntel(LAMMPS *lmp) : 
+NPairHalfBinNewtonIntel::NPairHalfBinNewtonIntel(LAMMPS *lmp) :
   NPairIntel(lmp) {}
 
 /* ----------------------------------------------------------------------
@@ -75,536 +75,32 @@
   int need_ic = 0;
   if (atom->molecular)
     dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
-			 neighbor->cutneighmax);
+                         neighbor->cutneighmax);
 
   #ifdef _LMP_INTEL_OFFLOAD
   if (need_ic) {
     if (offload_noghost) {
-      hbni<flt_t,acc_t,1,1>(1, list, buffers, 0, off_end);
-      hbni<flt_t,acc_t,1,1>(0, list, buffers, host_start, nlocal, off_end);
+      bin_newton<flt_t,acc_t,1,1,0,0,0>(1, list, buffers, 0, off_end);
+      bin_newton<flt_t,acc_t,1,1,0,0,0>(0, list, buffers, host_start, nlocal,
+                                        off_end);
     } else {
-      hbni<flt_t,acc_t,0,1>(1, list, buffers, 0, off_end);
-      hbni<flt_t,acc_t,0,1>(0, list, buffers, host_start, nlocal);
+      bin_newton<flt_t,acc_t,0,1,0,0,0>(1, list, buffers, 0, off_end);
+      bin_newton<flt_t,acc_t,0,1,0,0,0>(0, list, buffers, host_start, nlocal);
     }
   } else {
     if (offload_noghost) {
-      hbni<flt_t,acc_t,1,0>(1, list, buffers, 0, off_end);
-      hbni<flt_t,acc_t,1,0>(0, list, buffers, host_start, nlocal, off_end);
+      bin_newton<flt_t,acc_t,1,0,0,0,0>(1, list, buffers, 0, off_end);
+      bin_newton<flt_t,acc_t,1,0,0,0,0>(0, list, buffers, host_start, nlocal,
+                                        off_end);
     } else {
-      hbni<flt_t,acc_t,0,0>(1, list, buffers, 0, off_end);
-      hbni<flt_t,acc_t,0,0>(0, list, buffers, host_start, nlocal);
+      bin_newton<flt_t,acc_t,0,0,0,0,0>(1, list, buffers, 0, off_end);
+      bin_newton<flt_t,acc_t,0,0,0,0,0>(0, list, buffers, host_start, nlocal);
     }
   }
   #else
-  if (need_ic) 
-    hbni<flt_t,acc_t,0,1>(0, list, buffers, host_start, nlocal);
+  if (need_ic)
+    bin_newton<flt_t,acc_t,0,1,0,0,0>(0, list, buffers, host_start, nlocal);
   else
-    hbni<flt_t,acc_t,0,0>(0, list, buffers, host_start, nlocal);
-  #endif
-}
-
-template <class flt_t, class acc_t, int offload_noghost, int need_ic>
-void NPairHalfBinNewtonIntel::
-hbni(const int offload, NeighList *list, IntelBuffers<flt_t,acc_t> *buffers,
-     const int astart, const int aend, const int offload_end) {
-
-  if (aend-astart == 0) return;
-
-  const int nall = atom->nlocal + atom->nghost;
-  int pad = 1;
-  int nall_t = nall;
-
-  #ifdef _LMP_INTEL_OFFLOAD
-  if (offload_noghost && offload) nall_t = atom->nlocal;
-  if (offload) {
-    if (INTEL_MIC_NBOR_PAD > 1)
-      pad = INTEL_MIC_NBOR_PAD * sizeof(float) / sizeof(flt_t);
-  } else 
-  #endif
-    if (INTEL_NBOR_PAD > 1)
-      pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);
-  const int pad_width = pad;
-
-  const ATOM_T * _noalias const x = buffers->get_x();
-  int * _noalias const firstneigh = buffers->firstneigh(list);
-  const int e_nall = nall_t;
-
-  const int molecular = atom->molecular;
-  int *ns = NULL;
-  tagint *s = NULL;
-  int tag_size = 0, special_size;
-  if (buffers->need_tag()) tag_size = e_nall;
-  if (molecular) {
-    s = atom->special[0];
-    ns = atom->nspecial[0];
-    special_size = aend;
-  } else {
-    s = &buffers->_special_holder;
-    ns = &buffers->_nspecial_holder;
-    special_size = 0;
-  }
-  const tagint * _noalias const special = s;
-  const int * _noalias const nspecial = ns;
-  const int maxspecial = atom->maxspecial;
-  const tagint * _noalias const tag = atom->tag;
-
-  int * _noalias const ilist = list->ilist;
-  int * _noalias numneigh = list->numneigh;
-  int * _noalias const cnumneigh = buffers->cnumneigh(list);
-  const int nstencil = this->nstencil;
-  const int * _noalias const stencil = this->stencil;
-  const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
-  const int ntypes = atom->ntypes + 1;
-  const int nlocal = atom->nlocal;
-
-  #ifndef _LMP_INTEL_OFFLOAD
-  int * const mask = atom->mask;
-  tagint * const molecule = atom->molecule;
-  #endif
-
-  int tnum;
-  int *overflow;
-  double *timer_compute;
-  #ifdef _LMP_INTEL_OFFLOAD
-  if (offload) {
-    timer_compute = _fix->off_watch_neighbor();
-    tnum = buffers->get_off_threads();
-    overflow = _fix->get_off_overflow_flag();
-    _fix->stop_watch(TIME_HOST_NEIGHBOR);
-    _fix->start_watch(TIME_OFFLOAD_LATENCY);
-  } else 
-  #endif
-  {
-    tnum = comm->nthreads;
-    overflow = _fix->get_overflow_flag();
-  }
-  const int nthreads = tnum;
-  const int maxnbors = buffers->get_max_nbors();
-  int * _noalias const atombin = buffers->get_atombin();
-  const int * _noalias const binpacked = buffers->get_binpacked();
-
-  const int xperiodic = domain->xperiodic;
-  const int yperiodic = domain->yperiodic;
-  const int zperiodic = domain->zperiodic;
-  const flt_t xprd_half = domain->xprd_half;
-  const flt_t yprd_half = domain->yprd_half;
-  const flt_t zprd_half = domain->zprd_half;
-
-  #ifdef _LMP_INTEL_OFFLOAD
-  const int * _noalias const binhead = this->binhead;
-  const int * _noalias const bins = this->bins;
-  const int cop = _fix->coprocessor_number();
-  const int separate_buffers = _fix->separate_buffers();
-  #pragma offload target(mic:cop) if(offload) \
-    in(x:length(e_nall+1) alloc_if(0) free_if(0)) \
-    in(tag:length(tag_size) alloc_if(0) free_if(0)) \
-    in(special:length(special_size*maxspecial) alloc_if(0) free_if(0)) \
-    in(nspecial:length(special_size*3) alloc_if(0) free_if(0)) \
-    in(bins,binpacked:length(nall) alloc_if(0) free_if(0)) \
-    in(binhead:length(mbins+1) alloc_if(0) free_if(0)) \
-    in(cutneighsq:length(0) alloc_if(0) free_if(0)) \
-    in(firstneigh:length(0) alloc_if(0) free_if(0)) \
-    in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
-    out(numneigh:length(0) alloc_if(0) free_if(0)) \
-    in(ilist:length(0) alloc_if(0) free_if(0)) \
-    in(atombin:length(aend) alloc_if(0) free_if(0)) \
-    in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
-    in(maxnbors,nthreads,maxspecial,nstencil,e_nall,offload,pad_width) \
-    in(offload_end,separate_buffers,astart, aend, nlocal, molecular, ntypes) \
-    in(xperiodic, yperiodic, zperiodic, xprd_half, yprd_half, zprd_half) \
-    out(overflow:length(5) alloc_if(0) free_if(0)) \
-    out(timer_compute:length(1) alloc_if(0) free_if(0)) \
-    signal(tag)
-  #endif
-  {
-    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
-    *timer_compute = MIC_Wtime();
-    #endif
-
-    #ifdef _LMP_INTEL_OFFLOAD
-    overflow[LMP_LOCAL_MIN] = astart;
-    overflow[LMP_LOCAL_MAX] = aend - 1;
-    overflow[LMP_GHOST_MIN] = e_nall;
-    overflow[LMP_GHOST_MAX] = -1;
-    #endif
-
-    int nstencilp = 0;
-    int binstart[INTEL_MAX_STENCIL], binend[INTEL_MAX_STENCIL];
-    for (int k = 0; k < nstencil; k++) {
-      binstart[nstencilp] = stencil[k];
-      int end = stencil[k] + 1;
-      for (int kk = k + 1; kk < nstencil; kk++) {
-        if (stencil[kk-1]+1 == stencil[kk]) {
-	  end++;
-	  k++;
-        } else break;
-      }
-      binend[nstencilp] = end;
-      nstencilp++;
-    }
-
-    #if defined(_OPENMP)
-    #pragma omp parallel default(none) \
-      shared(numneigh, overflow, nstencilp, binstart, binend)
-    #endif
-    {
-      #ifdef _LMP_INTEL_OFFLOAD
-      int lmin = e_nall, lmax = -1, gmin = e_nall, gmax = -1;
-      #endif
-
-      const int num = aend - astart;
-      int tid, ifrom, ito;
-
-      #ifdef OUTER_CHUNK
-      const int swidth = ip_simd::SIMD_type<flt_t>::width();
-      IP_PRE_omp_range_id_vec(ifrom, ito, tid, num, nthreads, swidth);
-      ifrom += astart;
-      ito += astart;
-      int e_ito = ito;
-      if (ito == num) {
-	int imod = ito % swidth;
-	if (imod) e_ito += swidth - imod;
-      }
-      const int list_size = (e_ito + tid * 2 + 2) * maxnbors;
-      #else
-      const int swidth = 1;
-      IP_PRE_omp_range_id(ifrom, ito, tid, num, nthreads);
-      ifrom += astart;
-      ito += astart;
-      const int list_size = (ito + tid * 2 + 2) * maxnbors;
-      #endif
-
-      int which;
-
-      int pack_offset = maxnbors * swidth;
-      int ct = (ifrom + tid * 2) * maxnbors;
-      int *neighptr = firstneigh + ct;
-      const int obound = pack_offset + maxnbors * 2;
-
-      int max_chunk = 0;
-      int lane = 0;
-      for (int i = ifrom; i < ito; i++) {
-        const flt_t xtmp = x[i].x;
-        const flt_t ytmp = x[i].y;
-        const flt_t ztmp = x[i].z;
-        const int itype = x[i].w;
-        const int ioffset = ntypes * itype;
-
-        // loop over rest of atoms in i's bin, ghosts are at end of linked list
-        // if j is owned atom, store it, since j is beyond i in linked list
-        // if j is ghost, only store if j coords are "above/to the right" of i
-
-	int raw_count = pack_offset;
-        for (int j = bins[i]; j >= 0; j = bins[j]) {
-          if (j >= nlocal) {
-	    #ifdef _LMP_INTEL_OFFLOAD
-            if (offload_noghost && offload) continue;
-	    #endif
-            if (x[j].z < ztmp) continue;
-            if (x[j].z == ztmp) {
-              if (x[j].y < ytmp) continue;
-              if (x[j].y == ytmp && x[j].x < xtmp) continue;
-            }
-          } 
-          #ifdef _LMP_INTEL_OFFLOAD
-          else if (offload_noghost && i < offload_end) continue;
-	  #endif
-
-          #ifndef _LMP_INTEL_OFFLOAD
-          if (exclude) {
-	    const int jtype = x[j].w;
-	    if (exclusion(i,j,itype,jtype,mask,molecule)) continue;
-	  }
-	  #endif
-
-	  neighptr[raw_count++] = j;
-	}
-
-        // loop over all atoms in other bins in stencil, store every pair
-
-        const int ibin = atombin[i];
-	if (exclude) {
-	  for (int k = 0; k < nstencilp; k++) {
-	    const int bstart = binhead[ibin + binstart[k]];
-	    const int bend = binhead[ibin + binend[k]];
-	    #ifndef _LMP_INTEL_OFFLOAD
-	    #ifdef INTEL_VMASK
-	    #pragma simd
-	    #endif
-	    #endif
-	    for (int jj = bstart; jj < bend; jj++) {
-	      const int j = binpacked[jj];
-	      
-              #ifdef _LMP_INTEL_OFFLOAD
-              if (offload_noghost) {
-                if (j < nlocal) {
-                  if (i < offload_end) continue;
-                } else if (offload) continue;
-              }
-	      #endif
-
-              #ifndef _LMP_INTEL_OFFLOAD
-	      const int jtype = x[j].w;
-	      if (exclusion(i,j,itype,jtype,mask,molecule)) continue;
-	      #endif
-
-	      neighptr[raw_count++] = j;
-	    }
-	  }
-	} else {
-	  for (int k = 0; k < nstencilp; k++) {
-	    const int bstart = binhead[ibin + binstart[k]];
-	    const int bend = binhead[ibin + binend[k]];
-	    #ifndef _LMP_INTEL_OFFLOAD
-	    #ifdef INTEL_VMASK
-	    #pragma simd
-	    #endif
-	    #endif
-	    for (int jj = bstart; jj < bend; jj++) {
-	      const int j = binpacked[jj];
-	      
-              #ifdef _LMP_INTEL_OFFLOAD
-              if (offload_noghost) {
-                if (j < nlocal) {
-                  if (i < offload_end) continue;
-                } else if (offload) continue;
-              }
-	      #endif
-
-	      neighptr[raw_count++] = j;
-	    }
-	  }
-	}
-
-	if (raw_count > obound) *overflow = 1;
-
-        #if defined(LMP_SIMD_COMPILER)
-	#ifdef _LMP_INTEL_OFFLOAD
-	int vlmin = lmin, vlmax = lmax, vgmin = gmin, vgmax = gmax;
-	#if __INTEL_COMPILER+0 > 1499
-	#pragma vector aligned
-        #pragma simd reduction(max:vlmax,vgmax) reduction(min:vlmin, vgmin)
-	#endif
-	#else
-	#pragma vector aligned
-        #pragma simd
-	#endif
-	#endif
-	for (int u = pack_offset; u < raw_count; u++) {
-          int j = neighptr[u];
-          const flt_t delx = xtmp - x[j].x;
-          const flt_t dely = ytmp - x[j].y;
-          const flt_t delz = ztmp - x[j].z;
-	  const int jtype = x[j].w;
-          const flt_t rsq = delx * delx + dely * dely + delz * delz;
-          if (rsq > cutneighsq[ioffset + jtype]) 
-	    neighptr[u] = e_nall;
-	  else {
-	    if (need_ic) {
-	      int no_special;
-	      ominimum_image_check(no_special, delx, dely, delz);
-	      if (no_special)
-		neighptr[u] = -j - 1;
-	    }
-            #ifdef _LMP_INTEL_OFFLOAD
-            if (j < nlocal) {
-              if (j < vlmin) vlmin = j;
-              if (j > vlmax) vlmax = j;
-            } else {
-              if (j < vgmin) vgmin = j;
-              if (j > vgmax) vgmax = j;
-            }
-            #endif
-	  }
-	}
-        #ifdef _LMP_INTEL_OFFLOAD
-	lmin = MIN(lmin,vlmin);
-	gmin = MIN(gmin,vgmin);
-	lmax = MAX(lmax,vlmax);
-	gmax = MAX(gmax,vgmax);
-        #endif
-
-        int n = lane, n2 = pack_offset;
-	for (int u = pack_offset; u < raw_count; u++) {
-	  const int j = neighptr[u];
-	  int pj = j;
-	  if (pj < e_nall) {
-	    if (need_ic)
-	      if (pj < 0) pj = -pj - 1;
-
-	    if (pj < nlocal) {
-	      neighptr[n] = j;
-	      n += swidth;
-	    } else
-	      neighptr[n2++] = j;
-	  }
-	}
-	int ns = (n - lane) / swidth;
-	for (int u = pack_offset; u < n2; u++) {
-	  neighptr[n] = neighptr[u];
-	  n += swidth;
-	}
-
-        ilist[i] = i;
-        cnumneigh[i] = ct + lane;
-	ns += n2 - pack_offset;
-	#ifndef OUTER_CHUNK
-        int edge = (ns % pad_width);
-        if (edge) {
-          const int pad_end = ns + (pad_width - edge);
-          #if defined(LMP_SIMD_COMPILER)
-          #pragma loop_count min=1, max=15, avg=8
-          #endif
-          for ( ; ns < pad_end; ns++)
-            neighptr[ns] = e_nall;
-        }
-	#endif
-        numneigh[i] = ns;
-
-	#ifdef OUTER_CHUNK
-	if (ns > max_chunk) max_chunk = ns;
-	lane++;
-	if (lane == swidth) {
-	  ct += max_chunk * swidth;
-	  const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
-	  int edge = (ct % alignb);
-	  if (edge) ct += alignb - edge;
-	  neighptr = firstneigh + ct;
-	  max_chunk = 0;
-	  pack_offset = maxnbors * swidth;
-	  lane = 0;
-	  if (ct + obound > list_size) {
-            if (i < ito - 1) {
-	      *overflow = 1;
-	      ct = (ifrom + tid * 2) * maxnbors;
-            }
-	  }
-	}
-	#else
-	ct += ns;
-	const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
-	edge = (ct % alignb);
-	if (edge) ct += alignb - edge;
-	neighptr = firstneigh + ct;
-	if (ct + obound > list_size) {
-	  if (i < ito - 1) {
-	    *overflow = 1;
-	    ct = (ifrom + tid * 2) * maxnbors;
-	  }
-	}
-	#endif
-      }
-
-      if (*overflow == 1)
-        for (int i = ifrom; i < ito; i++)
-          numneigh[i] = 0;
-
-      #ifdef _LMP_INTEL_OFFLOAD
-      if (separate_buffers) {
-        #if defined(_OPENMP)
-        #pragma omp critical
-        #endif
-        {
-  	  if (lmin < overflow[LMP_LOCAL_MIN]) overflow[LMP_LOCAL_MIN] = lmin;
-	  if (lmax > overflow[LMP_LOCAL_MAX]) overflow[LMP_LOCAL_MAX] = lmax;
-	  if (gmin < overflow[LMP_GHOST_MIN]) overflow[LMP_GHOST_MIN] = gmin;
-	  if (gmax > overflow[LMP_GHOST_MAX]) overflow[LMP_GHOST_MAX] = gmax;
-        }
-	#pragma omp barrier
-      }
-
-      int ghost_offset = 0, nall_offset = e_nall;
-      if (separate_buffers) {
-	int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN];
- 	if (nghost < 0) nghost = 0;
-	if (offload) {
-	  ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1;
-	  nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost;
-	} else {
-	  ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
-	  nall_offset = nlocal + nghost;
-	}
-      }
-      #endif
-
-      if (molecular) {
-        for (int i = ifrom; i < ito; ++i) {
-          int * _noalias jlist = firstneigh + cnumneigh[i];
-          const int jnum = numneigh[i];
-	  #ifndef OUTER_CHUNK
-          #if defined(LMP_SIMD_COMPILER)
-	  #pragma vector aligned
-          #pragma simd
-	  #endif
-          for (int jj = 0; jj < jnum; jj++) {
-	  #else
-	  const int trip = jnum * swidth;
-          for (int jj = 0; jj < trip; jj+= swidth) {
-	  #endif
-            const int j = jlist[jj];
-	    if (need_ic && j < 0) {
-	      which = 0;
-	      jlist[jj] = -j - 1;
-            } else
-              ofind_special(which, special, nspecial, i, tag[j]);
-	    #ifdef _LMP_INTEL_OFFLOAD
-	    if (j >= nlocal) {
-	      if (j == e_nall)
-		jlist[jj] = nall_offset;
-	      else if (which) 
-		jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
-	      else jlist[jj]-=ghost_offset;
-            } else
-	    #endif
-            if (which) jlist[jj] = j ^ (which << SBBITS);
-          }
-        }
-      }
-      #ifdef _LMP_INTEL_OFFLOAD
-      else if (separate_buffers) {
-	for (int i = ifrom; i < ito; ++i) {
-          int * _noalias jlist = firstneigh + cnumneigh[i];
-          const int jnum = numneigh[i];
-	  int jj = 0;
-	  for (jj = 0; jj < jnum; jj++)
-	    if (jlist[jj] >= nlocal) break;
-	  while (jj < jnum) {
-	    if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
-	    else jlist[jj] -= ghost_offset;
-	    jj++;
-	  }
-	}
-      }
-      #endif
-    } // end omp
-    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
-    *timer_compute = MIC_Wtime() - *timer_compute;
-    #endif
-  } // end offload
-
-  #ifdef _LMP_INTEL_OFFLOAD
-  if (offload) {
-    _fix->stop_watch(TIME_OFFLOAD_LATENCY);
-    _fix->start_watch(TIME_HOST_NEIGHBOR);
-    for (int n = 0; n < aend; n++) {
-      ilist[n] = n;
-      numneigh[n] = 0;
-    }
-  } else {
-    for (int i = astart; i < aend; i++)
-      list->firstneigh[i] = firstneigh + cnumneigh[i];
-    if (separate_buffers) {
-      _fix->start_watch(TIME_PACK);
-      _fix->set_neighbor_host_sizes();
-      buffers->pack_sep_from_single(_fix->host_min_local(),
-				    _fix->host_used_local(),
-				    _fix->host_min_ghost(),
-				    _fix->host_used_ghost());
-      _fix->stop_watch(TIME_PACK);
-    }
-  }
-  #else
-  for (int i = astart; i < aend; i++)
-    list->firstneigh[i] = firstneigh + cnumneigh[i];
+    bin_newton<flt_t,acc_t,0,0,0,0,0>(0, list, buffers, host_start, nlocal);
   #endif
 }
diff -Naur lammps-19May17/src/USER-INTEL/npair_half_bin_newton_intel.h lammps-20Jun17/src/USER-INTEL/npair_half_bin_newton_intel.h
--- lammps-19May17/src/USER-INTEL/npair_half_bin_newton_intel.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/npair_half_bin_newton_intel.h	2017-06-16 16:51:16.564208000 -0600
@@ -36,9 +36,6 @@
  private:
   template <class flt_t, class acc_t>
   void hbni(NeighList *, IntelBuffers<flt_t,acc_t> *);
-  template <class flt_t, class acc_t, int, int>
-  void hbni(const int, NeighList *, IntelBuffers<flt_t,acc_t> *, const int, 
-	    const int, const int offload_end = 0);
 };
 
 }
diff -Naur lammps-19May17/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp lammps-20Jun17/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp
--- lammps-19May17/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -26,7 +26,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfBinNewtonTriIntel::NPairHalfBinNewtonTriIntel(LAMMPS *lmp) : 
+NPairHalfBinNewtonTriIntel::NPairHalfBinNewtonTriIntel(LAMMPS *lmp) :
   NPairIntel(lmp) {}
 
 /* ----------------------------------------------------------------------
@@ -75,439 +75,32 @@
   int need_ic = 0;
   if (atom->molecular)
     dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
-			 neighbor->cutneighmax);
+                         neighbor->cutneighmax);
 
   #ifdef _LMP_INTEL_OFFLOAD
   if (need_ic) {
     if (offload_noghost) {
-      hbnti<flt_t,acc_t,1,1>(1, list, buffers, 0, off_end);
-      hbnti<flt_t,acc_t,1,1>(0, list, buffers, host_start, nlocal, off_end);
+      bin_newton<flt_t,acc_t,1,1,0,1,0>(1, list, buffers, 0, off_end);
+      bin_newton<flt_t,acc_t,1,1,0,1,0>(0, list, buffers, host_start, nlocal,
+                                        off_end);
     } else {
-      hbnti<flt_t,acc_t,0,1>(1, list, buffers, 0, off_end);
-      hbnti<flt_t,acc_t,0,1>(0, list, buffers, host_start, nlocal);
+      bin_newton<flt_t,acc_t,0,1,0,1,0>(1, list, buffers, 0, off_end);
+      bin_newton<flt_t,acc_t,0,1,0,1,0>(0, list, buffers, host_start, nlocal);
     }
   } else {
     if (offload_noghost) {
-      hbnti<flt_t,acc_t,1,0>(1, list, buffers, 0, off_end);
-      hbnti<flt_t,acc_t,1,0>(0, list, buffers, host_start, nlocal, off_end);
+      bin_newton<flt_t,acc_t,1,0,0,1,0>(1, list, buffers, 0, off_end);
+      bin_newton<flt_t,acc_t,1,0,0,1,0>(0, list, buffers, host_start, nlocal,
+                                        off_end);
     } else {
-      hbnti<flt_t,acc_t,0,0>(1, list, buffers, 0, off_end);
-      hbnti<flt_t,acc_t,0,0>(0, list, buffers, host_start, nlocal);
+      bin_newton<flt_t,acc_t,0,0,0,1,0>(1, list, buffers, 0, off_end);
+      bin_newton<flt_t,acc_t,0,0,0,1,0>(0, list, buffers, host_start, nlocal);
     }
   }
   #else
   if (need_ic)
-    hbnti<flt_t,acc_t,0,1>(0, list, buffers, host_start, nlocal);
+    bin_newton<flt_t,acc_t,0,1,0,1,0>(0, list, buffers, host_start, nlocal);
   else
-    hbnti<flt_t,acc_t,0,0>(0, list, buffers, host_start, nlocal);
-  #endif
-}
-
-template <class flt_t, class acc_t, int offload_noghost, int need_ic>
-void NPairHalfBinNewtonTriIntel::
-hbnti(const int offload, NeighList *list, IntelBuffers<flt_t,acc_t> *buffers,
-      const int astart, const int aend, const int offload_end) {
-  if (aend-astart == 0) return;
-
-  const int nall = atom->nlocal + atom->nghost;
-  int pad = 1;
-  int nall_t = nall;
-
-  #ifdef _LMP_INTEL_OFFLOAD
-  if (offload_noghost && offload) nall_t = atom->nlocal;
-  if (offload) {
-    if (INTEL_MIC_NBOR_PAD > 1)
-      pad = INTEL_MIC_NBOR_PAD * sizeof(float) / sizeof(flt_t);
-  } else
-  #endif
-    if (INTEL_NBOR_PAD > 1)
-      pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);
-  const int pad_width = pad;
-
-  const ATOM_T * _noalias const x = buffers->get_x();
-  int * _noalias const firstneigh = buffers->firstneigh(list);
-  const int e_nall = nall_t;
-
-  const int molecular = atom->molecular;
-  int *ns = NULL;
-  tagint *s = NULL;
-  int tag_size = 0, special_size;
-  if (buffers->need_tag()) tag_size = e_nall;
-  if (molecular) {
-    s = atom->special[0];
-    ns = atom->nspecial[0];
-    special_size = aend;
-  } else {
-    s = &buffers->_special_holder;
-    ns = &buffers->_nspecial_holder;
-    special_size = 0;
-  }
-  const tagint * _noalias const special = s;
-  const int * _noalias const nspecial = ns;
-  const int maxspecial = atom->maxspecial;
-  const tagint * _noalias const tag = atom->tag;
-
-  int * _noalias const ilist = list->ilist;
-  int * _noalias numneigh = list->numneigh;
-  int * _noalias const cnumneigh = buffers->cnumneigh(list);
-  const int nstencil = this->nstencil;
-  const int * _noalias const stencil = this->stencil;
-  const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
-  const int ntypes = atom->ntypes + 1;
-  const int nlocal = atom->nlocal;
-
-  #ifndef _LMP_INTEL_OFFLOAD
-  int * const mask = atom->mask;
-  tagint * const molecule = atom->molecule;
-  #endif
-
-  int tnum;
-  int *overflow;
-  double *timer_compute;
-  #ifdef _LMP_INTEL_OFFLOAD
-  if (offload) {
-    timer_compute = _fix->off_watch_neighbor();
-    tnum = buffers->get_off_threads();
-    overflow = _fix->get_off_overflow_flag();
-    _fix->stop_watch(TIME_HOST_NEIGHBOR);
-    _fix->start_watch(TIME_OFFLOAD_LATENCY);
-  } else 
-  #endif
-  {
-    tnum = comm->nthreads;
-    overflow = _fix->get_overflow_flag();
-  }
-  const int nthreads = tnum;
-  const int maxnbors = buffers->get_max_nbors();
-  int * _noalias const atombin = buffers->get_atombin();
-  const int * _noalias const binpacked = buffers->get_binpacked();
-
-  const int xperiodic = domain->xperiodic;
-  const int yperiodic = domain->yperiodic;
-  const int zperiodic = domain->zperiodic;
-  const flt_t xprd_half = domain->xprd_half;
-  const flt_t yprd_half = domain->yprd_half;
-  const flt_t zprd_half = domain->zprd_half;
-
-  #ifdef _LMP_INTEL_OFFLOAD
-  const int * _noalias const binhead = this->binhead;
-  const int * _noalias const bins = this->bins;
-  const int cop = _fix->coprocessor_number();
-  const int separate_buffers = _fix->separate_buffers();
-  #pragma offload target(mic:cop) if(offload) \
-    in(x:length(e_nall+1) alloc_if(0) free_if(0)) \
-    in(tag:length(tag_size) alloc_if(0) free_if(0)) \
-    in(special:length(special_size*maxspecial) alloc_if(0) free_if(0)) \
-    in(nspecial:length(special_size*3) alloc_if(0) free_if(0)) \
-    in(bins,binpacked:length(nall) alloc_if(0) free_if(0)) \
-    in(binhead:length(mbins+1) alloc_if(0) free_if(0)) \
-    in(cutneighsq:length(0) alloc_if(0) free_if(0)) \
-    in(firstneigh:length(0) alloc_if(0) free_if(0)) \
-    in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
-    out(numneigh:length(0) alloc_if(0) free_if(0)) \
-    in(ilist:length(0) alloc_if(0) free_if(0)) \
-    in(atombin:length(aend) alloc_if(0) free_if(0)) \
-    in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
-    in(maxnbors,nthreads,maxspecial,nstencil,offload_end,pad_width,e_nall) \
-    in(offload,separate_buffers, astart, aend, nlocal, molecular, ntypes) \
-    in(xperiodic, yperiodic, zperiodic, xprd_half, yprd_half, zprd_half) \
-    out(overflow:length(5) alloc_if(0) free_if(0)) \
-    out(timer_compute:length(1) alloc_if(0) free_if(0)) \
-    signal(tag)
-  #endif
-  {
-    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
-    *timer_compute = MIC_Wtime();
-    #endif
-
-    #ifdef _LMP_INTEL_OFFLOAD
-    overflow[LMP_LOCAL_MIN] = astart;
-    overflow[LMP_LOCAL_MAX] = aend - 1;
-    overflow[LMP_GHOST_MIN] = e_nall;
-    overflow[LMP_GHOST_MAX] = -1;
-    #endif
-
-    int nstencilp = 0;
-    int binstart[INTEL_MAX_STENCIL], binend[INTEL_MAX_STENCIL];
-    for (int k = 0; k < nstencil; k++) {
-      binstart[nstencilp] = stencil[k];
-      int end = stencil[k] + 1;
-      for (int kk = k + 1; kk < nstencil; kk++) {
-        if (stencil[kk-1]+1 == stencil[kk]) {
-          end++;
-          k++;
-        } else break;
-      }
-      binend[nstencilp] = end;
-      nstencilp++;
-    }
-
-    #if defined(_OPENMP)
-    #pragma omp parallel default(none) \
-      shared(numneigh, overflow, nstencilp, binstart, binend)
-    #endif
-    {
-      #ifdef _LMP_INTEL_OFFLOAD
-      int lmin = e_nall, lmax = -1, gmin = e_nall, gmax = -1;
-      #endif
-
-      const int num = aend - astart;
-      int tid, ifrom, ito;
-      IP_PRE_omp_range_id(ifrom, ito, tid, num, nthreads);
-      ifrom += astart;
-      ito += astart;
-
-      int which;
-
-      const int list_size = (ito + tid * 2 + 2) * maxnbors;
-      int ct = (ifrom + tid * 2) * maxnbors;
-      int *neighptr = firstneigh + ct;
-      const int obound = maxnbors * 3;
-
-      for (int i = ifrom; i < ito; i++) {
-        const flt_t xtmp = x[i].x;
-        const flt_t ytmp = x[i].y;
-        const flt_t ztmp = x[i].z;
-        const int itype = x[i].w;
-        const int ioffset = ntypes * itype;
-
-        // loop over all atoms in bins in stencil
-        // pairs for atoms j "below" i are excluded
-        // below = lower z or (equal z and lower y) or (equal zy and lower x)
-        //         (equal zyx and j <= i)
-        // latter excludes self-self interaction but allows superposed atoms
-
-        const int ibin = atombin[i];
-
-	int raw_count = maxnbors;
-        for (int k = 0; k < nstencilp; k++) {
-          const int bstart = binhead[ibin + binstart[k]];
-          const int bend = binhead[ibin + binend[k]];
-          for (int jj = bstart; jj < bend; jj++) {
-            const int j = binpacked[jj];
-
-	    #ifdef _LMP_INTEL_OFFLOAD
-	    if (offload_noghost) {
-              if (j < nlocal) {
-                if (i < offload_end) continue;
-              } else if (offload) continue;
-            }
-	    #endif
-
-            if (x[j].z < ztmp) continue;
-            if (x[j].z == ztmp) {
-              if (x[j].y < ytmp) continue;
-              if (x[j].y == ytmp) {
-                if (x[j].x < xtmp) continue;
-                if (x[j].x == xtmp && j <= i) continue;
-              }
-            }
-
-            #ifndef _LMP_INTEL_OFFLOAD
-            if (exclude) {
-	      const int jtype = x[j].w;
-	      if (exclusion(i,j,itype,jtype,mask,molecule)) continue;
-	    }
-	    #endif
-
-	    neighptr[raw_count++] = j;
-	  }
-	}
-	if (raw_count > obound)
-	  *overflow = 1;
-
-        #if defined(LMP_SIMD_COMPILER)
-	#ifdef _LMP_INTEL_OFFLOAD
-	int vlmin = lmin, vlmax = lmax, vgmin = gmin, vgmax = gmax;
-	#if __INTEL_COMPILER+0 > 1499
-	#pragma vector aligned
-        #pragma simd reduction(max:vlmax,vgmax) reduction(min:vlmin, vgmin)
-	#endif
-	#else
-	#pragma vector aligned
-        #pragma simd
-	#endif
-	#endif
-	for (int u = maxnbors; u < raw_count; u++) {
-          int j = neighptr[u];
-          const flt_t delx = xtmp - x[j].x;
-          const flt_t dely = ytmp - x[j].y;
-          const flt_t delz = ztmp - x[j].z;
-	  const int jtype = x[j].w;
-          const flt_t rsq = delx * delx + dely * dely + delz * delz;
-          if (rsq > cutneighsq[ioffset + jtype]) 
-	    neighptr[u] = e_nall;
-	  else {
-            if (need_ic) {
-	      int no_special;
-	      ominimum_image_check(no_special, delx, dely, delz);
-	      if (no_special)
-	        neighptr[u] = -j - 1;
-	    }
-
-            #ifdef _LMP_INTEL_OFFLOAD
-            if (j < nlocal) {
-              if (j < vlmin) vlmin = j;
-              if (j > vlmax) vlmax = j;
-            } else {
-              if (j < vgmin) vgmin = j;
-              if (j > vgmax) vgmax = j;
-            }
-            #endif
-          }
-        }
-
-        int n = 0, n2 = maxnbors;
-	for (int u = maxnbors; u < raw_count; u++) {
-	  const int j = neighptr[u];
-	  int pj = j;
-	  if (pj < e_nall) {
-	    if (need_ic)
-	      if (pj < 0) pj = -pj - 1;
-
-	    if (pj < nlocal)
-	      neighptr[n++] = j;
-	    else
-	      neighptr[n2++] = j;
-	  }
-	}
-	int ns = n;
-	for (int u = maxnbors; u < n2; u++)
-	  neighptr[n++] = neighptr[u];
-
-        ilist[i] = i;
-        cnumneigh[i] = ct;
-	ns += n2 - maxnbors;
-
-        int edge = (ns % pad_width);
-        if (edge) {
-          const int pad_end = ns + (pad_width - edge);
-          #if defined(LMP_SIMD_COMPILER)
-          #pragma loop_count min=1, max=15, avg=8
-          #endif
-          for ( ; ns < pad_end; ns++)
-            neighptr[ns] = e_nall;
-        }
-        numneigh[i] = ns;
-
-	ct += ns;
-	const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
-	edge = (ct % alignb);
-	if (edge) ct += alignb - edge;
-	neighptr = firstneigh + ct;
-	if (ct + obound > list_size) {
-	  if (i < ito - 1) {
-	    *overflow = 1;
-	    ct = (ifrom + tid * 2) * maxnbors;
-	  }
-	}
-      }
-
-      if (*overflow == 1)
-        for (int i = ifrom; i < ito; i++)
-          numneigh[i] = 0;
-
-      #ifdef _LMP_INTEL_OFFLOAD
-      if (separate_buffers) {
-        #if defined(_OPENMP)
-        #pragma omp critical
-        #endif
-        {
-          if (lmin < overflow[LMP_LOCAL_MIN]) overflow[LMP_LOCAL_MIN] = lmin;
-          if (lmax > overflow[LMP_LOCAL_MAX]) overflow[LMP_LOCAL_MAX] = lmax;
-          if (gmin < overflow[LMP_GHOST_MIN]) overflow[LMP_GHOST_MIN] = gmin;
-          if (gmax > overflow[LMP_GHOST_MAX]) overflow[LMP_GHOST_MAX] = gmax;
-        }
-        #pragma omp barrier
-      }
-
-      int ghost_offset = 0, nall_offset = e_nall;
-      if (separate_buffers) {
-        int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN];
-        if (nghost < 0) nghost = 0;
-        if (offload) {
-          ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1;
-          nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost;
-	} else {
-          ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
-          nall_offset = nlocal + nghost;
-        }
-      }
-      #endif
-
-      if (molecular) {
-        for (int i = ifrom; i < ito; ++i) {
-          int * _noalias jlist = firstneigh + cnumneigh[i];
-          const int jnum = numneigh[i];
-          #if defined(LMP_SIMD_COMPILER)
-	  #pragma vector aligned
-          #pragma simd
-	  #endif
-          for (int jj = 0; jj < jnum; jj++) {
-            const int j = jlist[jj];
-	    if (need_ic && j < 0) {
-	      which = 0;
-	      jlist[jj] = -j - 1;
-	    } else
-              ofind_special(which, special, nspecial, i, tag[j]);
-            #ifdef _LMP_INTEL_OFFLOAD
-	    if (j >= nlocal) {
-	      if (j == e_nall)
-		jlist[jj] = nall_offset;
-	      else if (which) 
-		jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
-	      else jlist[jj]-=ghost_offset;
-            } else
-            #endif
-	      if (which) jlist[jj] = j ^ (which << SBBITS);
-          }
-        }
-      }
-      #ifdef _LMP_INTEL_OFFLOAD
-      else if (separate_buffers) {
-	for (int i = ifrom; i < ito; ++i) {
-          int * _noalias jlist = firstneigh + cnumneigh[i];
-          const int jnum = numneigh[i];
-	  int jj = 0;
-	  for (jj = 0; jj < jnum; jj++)
-	    if (jlist[jj] >= nlocal) break;
-	  while (jj < jnum) {
-	    if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
-	    else jlist[jj] -= ghost_offset;
-	    jj++;
-	  }
-	}
-      }
-      #endif
-    } // end omp
-    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
-    *timer_compute = MIC_Wtime() - *timer_compute;
-    #endif
-  } // end offload
-
-  #ifdef _LMP_INTEL_OFFLOAD
-  if (offload) {
-    _fix->stop_watch(TIME_OFFLOAD_LATENCY);
-    _fix->start_watch(TIME_HOST_NEIGHBOR);
-    for (int n = 0; n < aend; n++) {
-      ilist[n] = n;
-      numneigh[n] = 0;
-    }
-  } else {
-    for (int i = astart; i < aend; i++)
-      list->firstneigh[i] = firstneigh + cnumneigh[i];
-    if (separate_buffers) {
-      _fix->start_watch(TIME_PACK);
-      _fix->set_neighbor_host_sizes();
-      buffers->pack_sep_from_single(_fix->host_min_local(),
-				    _fix->host_used_local(),
-				    _fix->host_min_ghost(),
-				    _fix->host_used_ghost());
-      _fix->stop_watch(TIME_PACK);
-    }
-  }
-  #else
-  for (int i = astart; i < aend; i++)
-    list->firstneigh[i] = firstneigh + cnumneigh[i];
+    bin_newton<flt_t,acc_t,0,0,0,1,0>(0, list, buffers, host_start, nlocal);
   #endif
 }
diff -Naur lammps-19May17/src/USER-INTEL/npair_half_bin_newton_tri_intel.h lammps-20Jun17/src/USER-INTEL/npair_half_bin_newton_tri_intel.h
--- lammps-19May17/src/USER-INTEL/npair_half_bin_newton_tri_intel.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/npair_half_bin_newton_tri_intel.h	2017-06-16 16:51:16.564208000 -0600
@@ -36,9 +36,6 @@
  private:
   template <class flt_t, class acc_t>
   void hbnti(NeighList *, IntelBuffers<flt_t,acc_t> *);
-  template <class flt_t, class acc_t, int, int>
-  void hbnti(const int, NeighList *, IntelBuffers<flt_t,acc_t> *, const int,
-	     const int, const int offload_end = 0);
 };
 
 }
diff -Naur lammps-19May17/src/USER-INTEL/npair_intel.cpp lammps-20Jun17/src/USER-INTEL/npair_intel.cpp
--- lammps-19May17/src/USER-INTEL/npair_intel.cpp	2017-01-19 08:11:33.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/npair_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -40,7 +40,7 @@
   #ifdef _LMP_INTEL_OFFLOAD
   if (_off_map_stencil) {
     const int * stencil = this->stencil;
-    #pragma offload_transfer target(mic:_cop)	\
+    #pragma offload_transfer target(mic:_cop)   \
       nocopy(stencil:alloc_if(0) free_if(1))
   }
   #endif
@@ -48,6 +48,678 @@
 
 /* ---------------------------------------------------------------------- */
 
+template <class flt_t, class acc_t, int offload_noghost, int need_ic,
+          int FULL, int TRI, int THREE>
+void NPairIntel::bin_newton(const int offload, NeighList *list,
+                            IntelBuffers<flt_t,acc_t> *buffers,
+                            const int astart, const int aend,
+                            const int offload_end) {
+
+  if (aend-astart == 0) return;
+
+  const int nall = atom->nlocal + atom->nghost;
+  int pad = 1;
+  int nall_t = nall;
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (offload_noghost && offload) nall_t = atom->nlocal;
+  if (THREE == 0 && offload) {
+    if (INTEL_MIC_NBOR_PAD > 1)
+      pad = INTEL_MIC_NBOR_PAD * sizeof(float) / sizeof(flt_t);
+  } else
+  #endif
+    if (THREE == 0 && INTEL_NBOR_PAD > 1)
+      pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);
+  const int pad_width = pad;
+  const int pack_width = _fix->nbor_pack_width();
+
+  const ATOM_T * _noalias const x = buffers->get_x();
+  int * _noalias const firstneigh = buffers->firstneigh(list);
+  const int e_nall = nall_t;
+
+  const int molecular = atom->molecular;
+  int *ns = NULL;
+  tagint *s = NULL;
+  int tag_size = 0, special_size;
+  if (buffers->need_tag()) tag_size = e_nall;
+  if (molecular) {
+    s = atom->special[0];
+    ns = atom->nspecial[0];
+    special_size = aend;
+  } else {
+    s = &buffers->_special_holder;
+    ns = &buffers->_nspecial_holder;
+    special_size = 0;
+  }
+  const tagint * _noalias const special = s;
+  const int * _noalias const nspecial = ns;
+  const int maxspecial = atom->maxspecial;
+  const tagint * _noalias const tag = atom->tag;
+
+  int * _noalias const ilist = list->ilist;
+  int * _noalias numneigh = list->numneigh;
+  int * _noalias const cnumneigh = buffers->cnumneigh(list);
+  const int nstencil = this->nstencil;
+  const int * _noalias const stencil = this->stencil;
+  const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
+  const int ntypes = atom->ntypes + 1;
+  const int nlocal = atom->nlocal;
+
+  #ifndef _LMP_INTEL_OFFLOAD
+  int * const mask = atom->mask;
+  tagint * const molecule = atom->molecule;
+  #endif
+
+  int tnum;
+  int *overflow;
+  double *timer_compute;
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (offload) {
+    timer_compute = _fix->off_watch_neighbor();
+    tnum = buffers->get_off_threads();
+    overflow = _fix->get_off_overflow_flag();
+    _fix->stop_watch(TIME_HOST_NEIGHBOR);
+    _fix->start_watch(TIME_OFFLOAD_LATENCY);
+  } else
+  #endif
+  {
+    tnum = comm->nthreads;
+    overflow = _fix->get_overflow_flag();
+  }
+  const int nthreads = tnum;
+  const int maxnbors = buffers->get_max_nbors();
+  int * _noalias const atombin = buffers->get_atombin();
+  const int * _noalias const binpacked = buffers->get_binpacked();
+
+  const int xperiodic = domain->xperiodic;
+  const int yperiodic = domain->yperiodic;
+  const int zperiodic = domain->zperiodic;
+  const flt_t xprd_half = domain->xprd_half;
+  const flt_t yprd_half = domain->yprd_half;
+  const flt_t zprd_half = domain->zprd_half;
+
+  flt_t * _noalias const ncachex = buffers->get_ncachex();
+  flt_t * _noalias const ncachey = buffers->get_ncachey();
+  flt_t * _noalias const ncachez = buffers->get_ncachez();
+  int * _noalias const ncachej = buffers->get_ncachej();
+  int * _noalias const ncachejtype = buffers->get_ncachejtype();
+  const int ncache_stride = buffers->ncache_stride();
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  const int * _noalias const binhead = this->binhead;
+  const int * _noalias const bins = this->bins;
+  const int cop = _fix->coprocessor_number();
+  const int separate_buffers = _fix->separate_buffers();
+  #pragma offload target(mic:cop) if(offload) \
+    in(x:length(e_nall+1) alloc_if(0) free_if(0)) \
+    in(tag:length(tag_size) alloc_if(0) free_if(0)) \
+    in(special:length(special_size*maxspecial) alloc_if(0) free_if(0)) \
+    in(nspecial:length(special_size*3) alloc_if(0) free_if(0)) \
+    in(bins,binpacked:length(nall) alloc_if(0) free_if(0)) \
+    in(binhead:length(mbins+1) alloc_if(0) free_if(0)) \
+    in(cutneighsq:length(0) alloc_if(0) free_if(0)) \
+    in(firstneigh:length(0) alloc_if(0) free_if(0)) \
+    in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
+    out(numneigh:length(0) alloc_if(0) free_if(0)) \
+    in(ilist:length(0) alloc_if(0) free_if(0)) \
+    in(atombin:length(aend) alloc_if(0) free_if(0)) \
+    in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
+    in(ncachex,ncachey,ncachez,ncachej:length(0) alloc_if(0) free_if(0)) \
+    in(ncachejtype:length(0) alloc_if(0) free_if(0)) \
+    in(ncache_stride,maxnbors,nthreads,maxspecial,nstencil,e_nall,offload) \
+    in(pad_width,offload_end,separate_buffers,astart,aend,nlocal,molecular) \
+    in(ntypes,xperiodic,yperiodic,zperiodic,xprd_half,yprd_half,zprd_half) \
+    in(pack_width) \
+    out(overflow:length(5) alloc_if(0) free_if(0)) \
+    out(timer_compute:length(1) alloc_if(0) free_if(0)) \
+    signal(tag)
+  #endif
+  {
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime();
+    #endif
+
+    #ifdef _LMP_INTEL_OFFLOAD
+    overflow[LMP_LOCAL_MIN] = astart;
+    overflow[LMP_LOCAL_MAX] = aend - 1;
+    overflow[LMP_GHOST_MIN] = e_nall;
+    overflow[LMP_GHOST_MAX] = -1;
+    #endif
+
+    int nstencilp = 0;
+    int binstart[INTEL_MAX_STENCIL], binend[INTEL_MAX_STENCIL];
+    for (int k = 0; k < nstencil; k++) {
+      binstart[nstencilp] = stencil[k];
+      int end = stencil[k] + 1;
+      for (int kk = k + 1; kk < nstencil; kk++) {
+        if (stencil[kk-1]+1 == stencil[kk]) {
+          end++;
+          k++;
+        } else break;
+      }
+      binend[nstencilp] = end;
+      nstencilp++;
+    }
+
+    #if defined(_OPENMP)
+    #pragma omp parallel default(none) \
+      shared(numneigh, overflow, nstencilp, binstart, binend)
+    #endif
+    {
+      #ifdef _LMP_INTEL_OFFLOAD
+      int lmin = e_nall, lmax = -1, gmin = e_nall, gmax = -1;
+      #endif
+
+      const int num = aend - astart;
+      int tid, ifrom, ito;
+
+      if (THREE) {
+        IP_PRE_omp_range_id_vec(ifrom, ito, tid, num, nthreads, pack_width);
+      } else {
+        IP_PRE_omp_range_id(ifrom, ito, tid, num, nthreads);
+      }
+      ifrom += astart;
+      ito += astart;
+      int e_ito = ito;
+      if (THREE && ito == num) {
+        int imod = ito % pack_width;
+        if (imod) e_ito += pack_width - imod;
+      }
+      const int list_size = (e_ito + tid * 2 + 2) * maxnbors;
+
+      int which;
+
+      int pack_offset = maxnbors;
+      if (THREE) pack_offset *= pack_width;
+      int ct = (ifrom + tid * 2) * maxnbors;
+      int *neighptr = firstneigh + ct;
+      const int obound = pack_offset + maxnbors * 2;
+
+      const int toffs = tid * ncache_stride;
+      flt_t * _noalias const tx = ncachex + toffs;
+      flt_t * _noalias const ty = ncachey + toffs;
+      flt_t * _noalias const tz = ncachez + toffs;
+      int * _noalias const tj = ncachej + toffs;
+      int * _noalias const tjtype = ncachejtype + toffs;
+
+      flt_t * _noalias itx;
+      flt_t * _noalias ity;
+      flt_t * _noalias itz;
+      int * _noalias itj;
+      int * _noalias itjtype;
+
+      // loop over all atoms in other bins in stencil, store every pair
+      int istart, icount, ncount, oldbin = -9999999, lane, max_chunk;
+      if (THREE) {
+        lane = 0;
+        max_chunk = 0;
+      }
+      for (int i = ifrom; i < ito; i++) {
+        const flt_t xtmp = x[i].x;
+        const flt_t ytmp = x[i].y;
+        const flt_t ztmp = x[i].z;
+        const int itype = x[i].w;
+        tagint itag;
+        if (THREE) itag = tag[i];
+        const int ioffset = ntypes * itype;
+
+        const int ibin = atombin[i];
+        if (ibin != oldbin) {
+          oldbin = ibin;
+          ncount = 0;
+          for (int k = 0; k < nstencilp; k++) {
+            const int bstart = binhead[ibin + binstart[k]];
+            const int bend = binhead[ibin + binend[k]];
+            #if defined(LMP_SIMD_COMPILER)
+            #pragma vector aligned
+            #pragma simd
+            #endif
+            for (int jj = bstart; jj < bend; jj++)
+              tj[ncount++] = binpacked[jj];
+          }
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma vector aligned
+          #pragma simd
+          #endif
+          for (int u = 0; u < ncount; u++) {
+            const int j = tj[u];
+            tx[u] = x[j].x;
+            ty[u] = x[j].y;
+            tz[u] = x[j].z;
+            tjtype[u] = x[j].w;
+          }
+
+          if (FULL == 0 || TRI == 1) {
+            icount = 0;
+            istart = ncount;
+            const int alignb = INTEL_DATA_ALIGN / sizeof(int);
+            int nedge = istart % alignb;
+            if (nedge) istart + (alignb - nedge);
+            itx = tx + istart;
+            ity = ty + istart;
+            itz = tz + istart;
+            itj = tj + istart;
+            itjtype = tjtype + istart;
+
+            const int bstart = binhead[ibin];
+            const int bend = binhead[ibin + 1];
+            #if defined(LMP_SIMD_COMPILER)
+            #pragma vector aligned
+            #pragma simd
+            #endif
+            for (int jj = bstart; jj < bend; jj++) {
+              const int j = binpacked[jj];
+              itj[icount] = j;
+              itx[icount] = x[j].x;
+              ity[icount] = x[j].y;
+              itz[icount] = x[j].z;
+              itjtype[icount] = x[j].w;
+              icount++;
+            }
+            if (icount + istart > obound) *overflow = 1;
+          } else
+            if (ncount > obound) *overflow = 1;
+        }
+
+        // ---------------------- Loop over i bin
+
+        int n = 0;
+        if (FULL == 0 || TRI == 1) {
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma vector aligned
+          #pragma ivdep
+          #endif
+          for (int u = 0; u < icount; u++) {
+            int addme = 1;
+            int j = itj[u];
+
+            // Cutoff Check
+            const flt_t delx = xtmp - itx[u];
+            const flt_t dely = ytmp - ity[u];
+            const flt_t delz = ztmp - itz[u];
+            const int jtype = itjtype[u];
+            const flt_t rsq = delx * delx + dely * dely + delz * delz;
+            if (rsq > cutneighsq[ioffset + jtype]) addme = 0;
+
+            // i bin (half) check and offload ghost check
+            if (j < nlocal) {
+              const int ijmod = (i + j) % 2;
+              if (i > j) {
+                if (ijmod == 0) addme = 0;
+              } else if (i < j) {
+                if (ijmod == 1) addme = 0;
+              } else
+                addme = 0;
+              #ifdef _LMP_INTEL_OFFLOAD
+              if (offload_noghost && i < offload_end) addme = 0;
+              #endif
+            } else {
+              #ifdef _LMP_INTEL_OFFLOAD
+              if (offload_noghost && offload) addme = 0;
+              #endif
+              if (itz[u] < ztmp) addme = 0;
+              if (itz[u] == ztmp) {
+                if (ity[u] < ytmp) addme = 0;
+                if (ity[u] == ytmp && itx[u] < xtmp) addme = 0;
+              }
+            }
+
+            if (need_ic) {
+              int no_special;
+              ominimum_image_check(no_special, delx, dely, delz);
+              if (no_special)
+                j = -j - 1;
+            }
+
+            if (addme)
+              neighptr[n++] = j;
+          }
+        } // if FULL==0
+
+        // ---------------------- Loop over other bins
+
+        int n2, *neighptr2;
+        if (THREE) {
+          n = pack_offset;
+          n2 = pack_offset + maxnbors;
+          neighptr2 = neighptr;
+        }
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma vector aligned
+        #pragma ivdep
+        #endif
+        for (int u = 0; u < ncount; u++) {
+          int addme = 1;
+          int j = tj[u];
+
+          if (FULL)
+            if (i == j) addme = 0;
+
+          // Cutoff Check
+          const flt_t delx = xtmp - tx[u];
+          const flt_t dely = ytmp - ty[u];
+          const flt_t delz = ztmp - tz[u];
+          const int jtype = tjtype[u];
+          const flt_t rsq = delx * delx + dely * dely + delz * delz;
+          if (rsq > cutneighsq[ioffset + jtype]) addme = 0;
+
+          // Triclinic
+          if (TRI) {
+            if (tz[u] < ztmp) addme = 0;
+            if (tz[u] == ztmp) {
+              if (ty[u] < ytmp) addme = 0;
+              if (ty[u] == ytmp) {
+                if (tx[u] < xtmp) addme = 0;
+                if (tx[u] == xtmp && j <= i) addme = 0;
+              }
+            }
+          }
+
+          // offload ghost check
+          #ifdef _LMP_INTEL_OFFLOAD
+          if (offload_noghost) {
+            if (j < nlocal) {
+              if (i < offload_end) addme = 0;
+            } else if (offload) addme = 0;
+          }
+          #endif
+
+          int pj;
+          if (THREE) pj = j;
+          if (need_ic) {
+            int no_special;
+            ominimum_image_check(no_special, delx, dely, delz);
+            if (no_special)
+              j = -j - 1;
+          }
+
+          if (THREE) {
+            const int jtag = tag[pj];
+            int flist = 0;
+            if (itag > jtag) {
+              if ((itag+jtag) % 2 == 0) flist = 1;
+            } else if (itag < jtag) {
+              if ((itag+jtag) % 2 == 1) flist = 1;
+            } else {
+              if (tz[u] < ztmp) flist = 1;
+              else if (tz[u] == ztmp && ty[u] < ytmp) flist = 1;
+              else if (tz[u] == ztmp && ty[u] == ytmp && tx[u] < xtmp)
+                flist = 1;
+            }
+            if (addme) {
+              if (flist)
+                neighptr2[n2++] = j;
+              else
+                neighptr[n++] = j;
+            }
+          } else {
+            if (addme)
+              neighptr[n++] = j;
+          }
+        } // for u
+
+        #ifndef _LMP_INTEL_OFFLOAD
+        if (exclude) {
+          int alln = n;
+          if (THREE) n = pack_offset;
+          else n = 0;
+          for (int u = pack_offset; u < alln; u++) {
+            const int j = neighptr[u];
+            int pj = j;
+            if (need_ic)
+              if (pj < 0) pj = -j - 1;
+            const int jtype = x[pj].w;
+            if (exclusion(i,pj,itype,jtype,mask,molecule)) continue;
+            neighptr[n++] = j;
+          }
+          if (THREE) {
+            alln = n2;
+            n2 = pack_offset + maxnbors;
+            for (int u = pack_offset + maxnbors; u < alln; u++) {
+              const int j = neighptr[u];
+              int pj = j;
+              if (need_ic)
+                if (pj < 0) pj = -j - 1;
+              const int jtype = x[pj].w;
+              if (exclusion(i,pj,itype,jtype,mask,molecule)) continue;
+              neighptr[n2++] = j;
+            }
+          }
+        }
+        #endif
+        int ns;
+        if (THREE) {
+          int alln = n;
+          ns = n - pack_offset;
+          atombin[i] = ns;
+          n = lane;
+          for (int u = pack_offset; u < alln; u++) {
+            neighptr[n] = neighptr[u];
+            n += pack_width;
+          }
+          ns += n2 - pack_offset - maxnbors;
+          for (int u = pack_offset + maxnbors; u < n2; u++) {
+            neighptr[n] = neighptr[u];
+            n += pack_width;
+          }
+          if (ns > maxnbors) *overflow = 1;
+        } else
+          if (n > maxnbors) *overflow = 1;
+
+        ilist[i] = i;
+        cnumneigh[i] = ct;
+        if (THREE) {
+          cnumneigh[i] += lane;
+          numneigh[i] = ns;
+        } else {
+          int edge = (n % pad_width);
+          if (edge) {
+            const int pad_end = n + (pad_width - edge);
+            #if defined(LMP_SIMD_COMPILER)
+            #pragma vector aligned
+            #pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \
+                    avg=INTEL_COMPILE_WIDTH/2
+            #endif
+            for ( ; n < pad_end; n++)
+              neighptr[n] = e_nall;
+          }
+          numneigh[i] = n;
+        }
+
+        if (THREE) {
+          if (ns > max_chunk) max_chunk = ns;
+          lane++;
+          if (lane == pack_width) {
+            ct += max_chunk * pack_width;
+            const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
+            const int edge = (ct % alignb);
+            if (edge) ct += alignb - edge;
+            neighptr = firstneigh + ct;
+            max_chunk = 0;
+            pack_offset = maxnbors * pack_width;
+            lane = 0;
+            if (ct + obound > list_size) {
+              if (i < ito - 1) {
+                *overflow = 1;
+                ct = (ifrom + tid * 2) * maxnbors;
+              }
+            }
+          }
+        } else {
+          ct += n;
+          const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
+          const int edge = (ct % alignb);
+          if (edge) ct += alignb - edge;
+          neighptr = firstneigh + ct;
+          if (ct + obound > list_size) {
+            if (i < ito - 1) {
+              *overflow = 1;
+              ct = (ifrom + tid * 2) * maxnbors;
+            }
+          }
+        }
+      }
+
+      if (*overflow == 1)
+        for (int i = ifrom; i < ito; i++)
+          numneigh[i] = 0;
+
+      #ifdef _LMP_INTEL_OFFLOAD
+      int vlmin = lmin, vlmax = lmax, vgmin = gmin, vgmax = gmax;
+      int ghost_offset = 0, nall_offset = e_nall;
+      if (separate_buffers) {
+        for (int i = ifrom; i < ito; ++i) {
+          int * _noalias jlist = firstneigh + cnumneigh[i];
+          const int jnum = numneigh[i];
+          #if __INTEL_COMPILER+0 > 1499
+          #pragma vector aligned
+          #pragma simd reduction(max:vlmax,vgmax) reduction(min:vlmin, vgmin)
+          #endif
+          for (int jj = 0; jj < jnum; jj++) {
+            int j = jlist[jj];
+            if (need_ic && j < 0) j = -j - 1;
+            if (j < nlocal) {
+              if (j < vlmin) vlmin = j;
+              if (j > vlmax) vlmax = j;
+            } else {
+              if (j < vgmin) vgmin = j;
+              if (j > vgmax) vgmax = j;
+            }
+          }
+        }
+        lmin = MIN(lmin,vlmin);
+        gmin = MIN(gmin,vgmin);
+        lmax = MAX(lmax,vlmax);
+        gmax = MAX(gmax,vgmax);
+
+        #if defined(_OPENMP)
+        #pragma omp critical
+        #endif
+        {
+          if (lmin < overflow[LMP_LOCAL_MIN]) overflow[LMP_LOCAL_MIN] = lmin;
+          if (lmax > overflow[LMP_LOCAL_MAX]) overflow[LMP_LOCAL_MAX] = lmax;
+          if (gmin < overflow[LMP_GHOST_MIN]) overflow[LMP_GHOST_MIN] = gmin;
+          if (gmax > overflow[LMP_GHOST_MAX]) overflow[LMP_GHOST_MAX] = gmax;
+        }
+        #pragma omp barrier
+
+        int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN];
+        if (nghost < 0) nghost = 0;
+        if (offload) {
+          ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1;
+          nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost;
+        } else {
+          ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
+          nall_offset = nlocal + nghost;
+        }
+      } // if separate_buffers
+      #endif
+
+      if (molecular) {
+        for (int i = ifrom; i < ito; ++i) {
+          int * _noalias jlist = firstneigh + cnumneigh[i];
+          const int jnum = numneigh[i];
+
+          if (THREE) {
+            const int trip = jnum * pack_width;
+            for (int jj = 0; jj < trip; jj+=pack_width) {
+              const int j = jlist[jj];
+              if (need_ic && j < 0) {
+                which = 0;
+                jlist[jj] = -j - 1;
+              } else
+                ofind_special(which, special, nspecial, i, tag[j]);
+              #ifdef _LMP_INTEL_OFFLOAD
+              if (j >= nlocal) {
+                if (j == e_nall)
+                  jlist[jj] = nall_offset;
+                else if (which)
+                  jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
+                else jlist[jj]-=ghost_offset;
+              } else
+              #endif
+              if (which) jlist[jj] = j ^ (which << SBBITS);
+            }
+          } else {
+            #if defined(LMP_SIMD_COMPILER)
+            #pragma vector aligned
+            #pragma simd
+            #endif
+            for (int jj = 0; jj < jnum; jj++) {
+              const int j = jlist[jj];
+              if (need_ic && j < 0) {
+                which = 0;
+                jlist[jj] = -j - 1;
+              } else
+                ofind_special(which, special, nspecial, i, tag[j]);
+              #ifdef _LMP_INTEL_OFFLOAD
+              if (j >= nlocal) {
+                if (j == e_nall)
+                  jlist[jj] = nall_offset;
+                else if (which)
+                  jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
+                else jlist[jj]-=ghost_offset;
+              } else
+              #endif
+              if (which) jlist[jj] = j ^ (which << SBBITS);
+            }
+          }
+        } // for i
+      } // if molecular
+      #ifdef _LMP_INTEL_OFFLOAD
+      else if (separate_buffers) {
+        for (int i = ifrom; i < ito; ++i) {
+          int * _noalias jlist = firstneigh + cnumneigh[i];
+          const int jnum = numneigh[i];
+          int jj = 0;
+          #pragma vector aligned
+          #pragma simd
+          for (jj = 0; jj < jnum; jj++) {
+            if (jlist[jj] >= nlocal) {
+              if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
+              else jlist[jj] -= ghost_offset;
+            }
+          }
+        }
+      }
+      #endif
+    } // end omp
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime() - *timer_compute;
+    #endif
+  } // end offload
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (offload) {
+    _fix->stop_watch(TIME_OFFLOAD_LATENCY);
+    _fix->start_watch(TIME_HOST_NEIGHBOR);
+    for (int n = 0; n < aend; n++) {
+      ilist[n] = n;
+      numneigh[n] = 0;
+    }
+  } else {
+    for (int i = astart; i < aend; i++)
+      list->firstneigh[i] = firstneigh + cnumneigh[i];
+    if (separate_buffers) {
+      _fix->start_watch(TIME_PACK);
+      _fix->set_neighbor_host_sizes();
+      buffers->pack_sep_from_single(_fix->host_min_local(),
+                                    _fix->host_used_local(),
+                                    _fix->host_min_ghost(),
+                                    _fix->host_used_ghost());
+      _fix->stop_watch(TIME_PACK);
+    }
+  }
+  #else
+  #pragma vector aligned
+  #pragma simd
+  for (int i = astart; i < aend; i++)
+    list->firstneigh[i] = firstneigh + cnumneigh[i];
+  #endif
+}
+
+/* ---------------------------------------------------------------------- */
+
 #ifdef _LMP_INTEL_OFFLOAD
 void NPairIntel::grow_stencil()
 {
@@ -60,8 +732,206 @@
     _off_map_stencil = stencil;
     const int * stencil = _off_map_stencil;
     const int maxstencil = ns->get_maxstencil();
-    #pragma offload_transfer target(mic:_cop)	\
+    #pragma offload_transfer target(mic:_cop)   \
       in(stencil:length(maxstencil) alloc_if(1) free_if(0))
-  }  
+  }
 }
 #endif
+
+/* ---------------------------------------------------------------------- */
+
+// ---- Half, no IC
+
+template void NPairIntel::bin_newton<float, float, 0, 0, 0, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 0, 0, 0, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 0, 0, 0, 0, 0>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+// ---- Half, IC
+
+template void NPairIntel::bin_newton<float, float, 0, 1, 0, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 0, 1, 0, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 0, 1, 0, 0, 0>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+// ---- Tri, no IC
+
+template void NPairIntel::bin_newton<float, float, 0, 0, 0, 1, 0>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 0, 0, 0, 1, 0>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 0, 0, 0, 1, 0>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+// ---- Tri, IC
+
+template void NPairIntel::bin_newton<float, float, 0, 1, 0, 1, 0>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 0, 1, 0, 1, 0>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 0, 1, 0, 1, 0>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+// ---- Full, no IC
+
+template void NPairIntel::bin_newton<float, float, 0, 0, 1, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 0, 0, 1, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 0, 0, 1, 0, 0>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+// ---- Full, IC
+
+template void NPairIntel::bin_newton<float, float, 0, 1, 1, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 0, 1, 1, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 0, 1, 1, 0, 0>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+// ---- 3-body, no IC
+
+template void NPairIntel::bin_newton<float, float, 0, 0, 1, 0, 1>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 0, 0, 1, 0, 1>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 0, 0, 1, 0, 1>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+// ---- 3-body, IC
+
+template void NPairIntel::bin_newton<float, float, 0, 1, 1, 0, 1>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 0, 1, 1, 0, 1>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 0, 1, 1, 0, 1>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+#ifdef _LMP_INTEL_OFFLOAD
+
+// ---- Half, no IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 0, 0, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 1, 0, 0, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 1, 0, 0, 0, 0>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+// ---- Half, IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 1, 0, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 1, 1, 0, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 1, 1, 0, 0, 0>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+// ---- Tri, no IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 0, 0, 1, 0>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 1, 0, 0, 1, 0>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 1, 0, 0, 1, 0>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+// ---- Tri, IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 1, 0, 1, 0>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 1, 1, 0, 1, 0>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 1, 1, 0, 1, 0>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+// ---- Full, no IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 0, 1, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 1, 0, 1, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 1, 0, 1, 0, 0>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+// ---- Full, IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 1, 1, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 1, 1, 1, 0, 0>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 1, 1, 1, 0, 0>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+// ---- 3-body, no IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 0, 1, 0, 1>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 1, 0, 1, 0, 1>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 1, 0, 1, 0, 1>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+// ---- 3-body, IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 1, 1, 0, 1>
+  (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<float, double, 1, 1, 1, 0, 1>
+  (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+   const int);
+template void NPairIntel::bin_newton<double, double, 1, 1, 1, 0, 1>
+  (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+   const int);
+
+#endif
diff -Naur lammps-19May17/src/USER-INTEL/npair_intel.h lammps-20Jun17/src/USER-INTEL/npair_intel.h
--- lammps-19May17/src/USER-INTEL/npair_intel.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/npair_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -25,10 +25,6 @@
 #include "intel_simd.h"
 #endif
 
-#ifdef OUTER_CHUNK
-#include "intel_simd.h"
-#endif
-
 #ifdef _LMP_INTEL_OFFLOAD
 #pragma offload_attribute(push,target(mic))
 #endif
@@ -87,6 +83,10 @@
  protected:
   FixIntel *_fix;
 
+  template <class flt_t, class acc_t, int, int, int, int, int>
+  void bin_newton(const int, NeighList *, IntelBuffers<flt_t,acc_t> *,
+                  const int, const int, const int offload_end = 0);
+
   #ifdef _LMP_INTEL_OFFLOAD
   int _cop;
   int *_off_map_stencil;
diff -Naur lammps-19May17/src/USER-INTEL/pair_buck_coul_cut_intel.cpp lammps-20Jun17/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
--- lammps-19May17/src/USER-INTEL/pair_buck_coul_cut_intel.cpp	2016-10-06 15:50:57.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/pair_buck_coul_cut_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -55,7 +55,7 @@
 void PairBuckCoulCutIntel::compute(int eflag, int vflag)
 {
   if (fix->precision()==FixIntel::PREC_MODE_MIXED)
-    compute<float,double>(eflag, vflag, fix->get_mixed_buffers(), 
+    compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
                           force_const_single);
   else if (fix->precision()==FixIntel::PREC_MODE_DOUBLE)
     compute<double,double>(eflag, vflag, fix->get_double_buffers(),
@@ -70,8 +70,8 @@
 
 template <class flt_t, class acc_t>
 void PairBuckCoulCutIntel::compute(int eflag, int vflag,
-				   IntelBuffers<flt_t,acc_t> *buffers,
-				   const ForceConst<flt_t> &fc)
+                                   IntelBuffers<flt_t,acc_t> *buffers,
+                                   const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) {
     ev_setup(eflag,vflag);
@@ -85,57 +85,51 @@
 
   if (ago != 0 && fix->separate_buffers() == 0) {
     fix->start_watch(TIME_PACK);
+
+    int packthreads;
+    if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+    else packthreads = 1;
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+    #pragma omp parallel if(packthreads > 1)
     #endif
     {
       int ifrom, ito, tid;
-      IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost, 
-				nthreads, sizeof(ATOM_T));
+      IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
+                                packthreads, sizeof(ATOM_T));
       buffers->thr_pack(ifrom,ito,ago);
     }
     fix->stop_watch(TIME_PACK);
   }
-  
-  if (evflag || vflag_fdotr) {
-    int ovflag = 0;
-    if (vflag_fdotr) ovflag = 2;
-    else if (vflag) ovflag = 1;
-    if (eflag) {
-      if (force->newton_pair) {
-	eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
-      } else {
-	eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
-      }
+
+  int ovflag = 0;
+  if (vflag_fdotr) ovflag = 2;
+  else if (vflag) ovflag = 1;
+  if (eflag) {
+    if (force->newton_pair) {
+      eval<1,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,1>(0, ovflag, buffers, fc, host_start, inum);
     } else {
-      if (force->newton_pair) {
-	eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
-      } else {
-	eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
-      }
+      eval<1,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,0>(0, ovflag, buffers, fc, host_start, inum);
     }
   } else {
     if (force->newton_pair) {
-      eval<0,0,1>(1, 0, buffers, fc, 0, offload_end);
-      eval<0,0,1>(0, 0, buffers, fc, host_start, inum);
+      eval<0,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,1>(0, ovflag, buffers, fc, host_start, inum);
     } else {
-      eval<0,0,0>(1, 0, buffers, fc, 0, offload_end);
-      eval<0,0,0>(0, 0, buffers, fc, host_start, inum);
+      eval<0,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,0>(0, ovflag, buffers, fc, host_start, inum);
     }
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
 void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
-				IntelBuffers<flt_t,acc_t> *buffers,
-				const ForceConst<flt_t> &fc,
-				const int astart, const int aend)
+                                IntelBuffers<flt_t,acc_t> *buffers,
+                                const ForceConst<flt_t> &fc,
+                                const int astart, const int aend)
 {
   const int inum = aend - astart;
   if (inum == 0) return;
@@ -165,9 +159,9 @@
 
   // Determine how much data to transfer
   int x_size, q_size, f_stride, ev_size, separate_flag;
-  IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
-		       buffers, offload, fix, separate_flag,
-		       x_size, q_size, ev_size, f_stride);
+  IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+                       buffers, offload, fix, separate_flag,
+                       x_size, q_size, ev_size, f_stride);
 
   int tc;
   FORCE_T * _noalias f_start;
@@ -204,31 +198,30 @@
     *timer_compute = MIC_Wtime();
     #endif
 
-    IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall, 
-			      f_stride, x, q);
+    IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
+                              f_stride, x, q);
 
     acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
-    if (EVFLAG) {
-      oevdwl = oecoul = (acc_t)0;
-      if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
-    }
+    if (EFLAG) oevdwl = oecoul = (acc_t)0;
+    if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
 
     // loop over neighbors of my atoms
     #if defined(_OPENMP)
-    #pragma omp parallel default(none)        \
-      shared(f_start,f_stride,nlocal,nall,minlocal)	\
-      reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
+    #pragma omp parallel reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
     #endif
     {
-      int iifrom, iito, tid;
-      IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+      int iifrom, iip, iito, tid;
+      IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
       iifrom += astart;
       iito += astart;
 
-      FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
-      memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+      int foff;
+      if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+      else foff = -minlocal;
+      FORCE_T * _noalias const f = f_start + foff;
+      if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
 
-      for (int i = iifrom; i < iito; ++i) {
+      for (int i = iifrom; i < iito; i += iip) {
         const int itype = x[i].w;
 
         const int ptr_off = itype * ntypes;
@@ -240,21 +233,20 @@
 
         acc_t fxtmp,fytmp,fztmp,fwtmp;
         acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
-  
+
         const flt_t xtmp = x[i].x;
         const flt_t ytmp = x[i].y;
         const flt_t ztmp = x[i].z;
         const flt_t qtmp = q[i];
         fxtmp = fytmp = fztmp = (acc_t)0;
-        if (EVFLAG) {
-          if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
+        if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
+        if (NEWTON_PAIR == 0)
           if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
-        }
 
         #if defined(LMP_SIMD_COMPILER)
         #pragma vector aligned
-	#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
-	                       sv0, sv1, sv2, sv3, sv4, sv5)
+        #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
+                               sv0, sv1, sv2, sv3, sv4, sv5)
         #endif
         for (int jj = 0; jj < jnum; jj++) {
           flt_t forcecoul, forcebuck, evdwl, ecoul;
@@ -270,19 +262,19 @@
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
           const flt_t r = sqrt(rsq);
           const flt_t r2inv = (flt_t)1.0 / rsq;
-	  
-          #ifdef INTEL_VMASK 
+
+          #ifdef INTEL_VMASK
           if (rsq < c_cuti[jtype].cut_coulsq) {
           #endif
             forcecoul = qqrd2e * qtmp*q[j]/r;
-            if (EFLAG) 
+            if (EFLAG)
               ecoul = forcecoul;
             if (sbindex){
               const flt_t factor_coul = special_coul[sbindex];
               forcecoul *= factor_coul;
               if(EFLAG)
                 ecoul *= factor_coul;
-              
+
             }
           #ifdef INTEL_VMASK
           }
@@ -290,7 +282,7 @@
           if (rsq >= c_cuti[jtype].cut_coulsq)
             { forcecoul = (flt_t)0.0; ecoul = (flt_t)0.0; }
           #endif
-          
+
           #ifdef INTEL_VMASK
           if (rsq < c_cuti[jtype].cut_ljsq) {
           #endif
@@ -298,14 +290,14 @@
             flt_t rexp = exp(-r * c_forcei[jtype].rhoinv);
             forcebuck = r * rexp * c_forcei[jtype].buck1 -
               r6inv * c_forcei[jtype].buck2;
-            if (EFLAG) 
+            if (EFLAG)
               evdwl = rexp * c_energyi[jtype].a -
                 r6inv * c_energyi[jtype].c -
                 c_energyi[jtype].offset;
             if (sbindex) {
               const flt_t factor_lj = special_lj[sbindex];
               forcebuck *= factor_lj;
-              if (EFLAG) 
+              if (EFLAG)
                 evdwl *= factor_lj;
             }
           #ifdef INTEL_VMASK
@@ -319,71 +311,72 @@
           if (rsq < c_cuti[jtype].cutsq) {
           #endif
             const flt_t fpair = (forcecoul + forcebuck) * r2inv;
-            fxtmp += delx * fpair;
-            fytmp += dely * fpair;
-            fztmp += delz * fpair;
-            if (NEWTON_PAIR || j < nlocal) {
-              f[j].x -= delx * fpair;
-              f[j].y -= dely * fpair;
-              f[j].z -= delz * fpair;
-            }
-            
-            if (EVFLAG) {
-              flt_t ev_pre = (flt_t)0;
-              if (NEWTON_PAIR || i < nlocal)
-                ev_pre += (flt_t)0.5;
-              if (NEWTON_PAIR || j < nlocal)
-                ev_pre += (flt_t)0.5;
-              
-              if (EFLAG) {
-                sevdwl += ev_pre * evdwl;
-                secoul += ev_pre * ecoul;
-                if (eatom) {
-                  if (NEWTON_PAIR || i < nlocal)
-                    fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
-                  if (NEWTON_PAIR || j < nlocal) 
-                    f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
-                }
+            const flt_t fpx = fpair * delx;
+            fxtmp += fpx;
+            if (NEWTON_PAIR) f[j].x -= fpx;
+            const flt_t fpy = fpair * dely;
+            fytmp += fpy;
+            if (NEWTON_PAIR) f[j].y -= fpy;
+            const flt_t fpz = fpair * delz;
+            fztmp += fpz;
+            if (NEWTON_PAIR) f[j].z -= fpz;
+
+
+            if (EFLAG) {
+              sevdwl += evdwl;
+              secoul += ecoul;
+              if (eatom) {
+                fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
+                if (NEWTON_PAIR)
+                  f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
               }
-              IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair, delx, dely, delz);
             }
+            if (NEWTON_PAIR == 0)
+              IP_PRE_ev_tally_nborv(vflag, delx, dely, delz, fpx, fpy, fpz);
           #ifdef INTEL_VMASK
           }
           #endif
         } // for jj
-
-        f[i].x += fxtmp;
-        f[i].y += fytmp;
-        f[i].z += fztmp;
-
-        IP_PRE_ev_tally_atomq(EVFLAG, EFLAG, vflag, f, fwtmp);
+        if (NEWTON_PAIR) {
+          f[i].x += fxtmp;
+          f[i].y += fytmp;
+          f[i].z += fztmp;
+        } else {
+          f[i].x = fxtmp;
+          f[i].y = fytmp;
+          f[i].z = fztmp;
+        }
+        IP_PRE_ev_tally_atomq(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
       } // for ii
 
-      #ifndef _LMP_INTEL_OFFLOAD
-      if (vflag == 2)
-      #endif
-      {
-        #if defined(_OPENMP)
-        #pragma omp barrier
-        #endif
-        IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG,  EFLAG, vflag, eatom, nall,
-			       nlocal, minlocal, nthreads, f_start, f_stride, 
-			       x, offload);
-      }
+      IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+                              f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+                              ov4, ov5);
     } // end of omp parallel region
-    if (EVFLAG) {
-      if (EFLAG) {
-        ev_global[0] = oevdwl;
-        ev_global[1] = oecoul;
-      }
-      if (vflag) {
-        ev_global[2] = ov0;
-        ev_global[3] = ov1;
-        ev_global[4] = ov2;
-        ev_global[5] = ov3;
-        ev_global[6] = ov4;
-        ev_global[7] = ov5;
+
+    IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+                        ov0, ov1, ov2, ov3, ov4, ov5);
+
+    if (EFLAG) {
+      if (NEWTON_PAIR == 0) oevdwl *= (acc_t)0.5;
+      ev_global[0] = oevdwl;
+      ev_global[1] = oecoul;
+    }
+    if (vflag) {
+      if (NEWTON_PAIR == 0) {
+        ov0 *= (acc_t)0.5;
+        ov1 *= (acc_t)0.5;
+        ov2 *= (acc_t)0.5;
+        ov3 *= (acc_t)0.5;
+        ov4 *= (acc_t)0.5;
+        ov5 *= (acc_t)0.5;
       }
+      ev_global[2] = ov0;
+      ev_global[3] = ov1;
+      ev_global[4] = ov2;
+      ev_global[5] = ov3;
+      ev_global[6] = ov4;
+      ev_global[7] = ov5;
     }
     #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
     *timer_compute = MIC_Wtime() - *timer_compute;
@@ -395,7 +388,7 @@
   else
     fix->stop_watch(TIME_HOST_PAIR);
 
-  if (EVFLAG)
+  if (EFLAG || vflag)
     fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
   else
     fix->add_result_array(f_start, 0, offload);
@@ -406,6 +399,10 @@
 void PairBuckCoulCutIntel::init_style()
 {
   PairBuckCoulCut::init_style();
+  if (force->newton_pair == 0) {
+    neighbor->requests[neighbor->nrequest-1]->half = 0;
+    neighbor->requests[neighbor->nrequest-1]->full = 1;
+  }
   neighbor->requests[neighbor->nrequest-1]->intel = 1;
 
   int ifix = modify->find_fix("package_intel");
@@ -413,7 +410,7 @@
     error->all(FLERR,
                "The 'package intel' command is required for /intel styles");
   fix = static_cast<FixIntel *>(modify->fix[ifix]);
-  
+
   fix->pair_init_check();
   #ifdef _LMP_INTEL_OFFLOAD
   _cop = fix->coprocessor_number();
@@ -495,9 +492,9 @@
 
 template <class flt_t>
 void PairBuckCoulCutIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
-							   const int ntable,
-							   Memory *memory,
-							   const int cop) {
+                                                           const int ntable,
+                                                           Memory *memory,
+                                                           const int cop) {
   if ( (ntypes != _ntypes || ntable != _ntable) ) {
     if (_ntypes > 0) {
       #ifdef _LMP_INTEL_OFFLOAD
@@ -508,12 +505,12 @@
       c_cut_t * oc_cut = c_cut[0];
 
       if (ospecial_lj != NULL && oc_force != NULL && oc_cut != NULL &&
-          oc_energy != NULL && ospecial_coul != NULL && 
+          oc_energy != NULL && ospecial_coul != NULL &&
           _cop >= 0) {
         #pragma offload_transfer target(mic:cop) \
           nocopy(ospecial_lj, ospecial_coul: alloc_if(0) free_if(1)) \
           nocopy(oc_force, oc_energy: alloc_if(0) free_if(1))        \
-          nocopy(oc_cut: alloc_if(0) free_if(1)) 
+          nocopy(oc_cut: alloc_if(0) free_if(1))
       }
       #endif
 
@@ -537,7 +534,7 @@
       c_cut_t * oc_cut = c_cut[0];
       int tp1sq = ntypes*ntypes;
       if (ospecial_lj != NULL && oc_force != NULL && oc_cut != NULL &&
-          oc_energy != NULL && ospecial_coul != NULL &&  
+          oc_energy != NULL && ospecial_coul != NULL &&
           cop >= 0) {
         #pragma offload_transfer target(mic:cop) \
           nocopy(ospecial_lj: length(4) alloc_if(1) free_if(0)) \
diff -Naur lammps-19May17/src/USER-INTEL/pair_buck_coul_cut_intel.h lammps-20Jun17/src/USER-INTEL/pair_buck_coul_cut_intel.h
--- lammps-19May17/src/USER-INTEL/pair_buck_coul_cut_intel.h	2015-12-19 11:31:40.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/pair_buck_coul_cut_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -49,10 +49,10 @@
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> * buffers,
                const ForceConst<flt_t> &fc);
 
-  template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+  template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
   void eval(const int offload, const int vflag,
-	    IntelBuffers<flt_t,acc_t> * buffers,
-	    const ForceConst<flt_t> &fc, const int astart, const int aend);
+            IntelBuffers<flt_t,acc_t> * buffers,
+            const ForceConst<flt_t> &fc, const int astart, const int aend);
 
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
@@ -75,7 +75,7 @@
     ~ForceConst() { set_ntypes(0,0,NULL,_cop); }
 
     void set_ntypes(const int ntypes, const int ntable, Memory *memory,
-		    const int cop);
+                    const int cop);
 
    private:
     int _ntypes, _ntable, _cop;
diff -Naur lammps-19May17/src/USER-INTEL/pair_buck_coul_long_intel.cpp lammps-20Jun17/src/USER-INTEL/pair_buck_coul_long_intel.cpp
--- lammps-19May17/src/USER-INTEL/pair_buck_coul_long_intel.cpp	2016-10-06 15:50:57.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/pair_buck_coul_long_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -55,7 +55,7 @@
 void PairBuckCoulLongIntel::compute(int eflag, int vflag)
 {
   if (fix->precision()==FixIntel::PREC_MODE_MIXED)
-    compute<float,double>(eflag, vflag, fix->get_mixed_buffers(), 
+    compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
                           force_const_single);
   else if (fix->precision()==FixIntel::PREC_MODE_DOUBLE)
     compute<double,double>(eflag, vflag, fix->get_double_buffers(),
@@ -70,8 +70,8 @@
 
 template <class flt_t, class acc_t>
 void PairBuckCoulLongIntel::compute(int eflag, int vflag,
-				    IntelBuffers<flt_t,acc_t> *buffers,
-				    const ForceConst<flt_t> &fc)
+                                    IntelBuffers<flt_t,acc_t> *buffers,
+                                    const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) {
     ev_setup(eflag,vflag);
@@ -85,57 +85,51 @@
 
   if (_lrt == 0 && ago != 0 && fix->separate_buffers() == 0) {
     fix->start_watch(TIME_PACK);
+
+    int packthreads;
+    if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+    else packthreads = 1;
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+    #pragma omp parallel if(packthreads > 1)
     #endif
     {
       int ifrom, ito, tid;
-      IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost, 
-				nthreads, sizeof(ATOM_T));
+      IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
+                                packthreads, sizeof(ATOM_T));
       buffers->thr_pack(ifrom,ito,ago);
     }
     fix->stop_watch(TIME_PACK);
   }
-  
-  if (evflag || vflag_fdotr) {
-    int ovflag = 0;
-    if (vflag_fdotr) ovflag = 2;
-    else if (vflag) ovflag = 1;
-    if (eflag) {
-      if (force->newton_pair) {
-	eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
-      } else {
-	eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
-      }
+
+  int ovflag = 0;
+  if (vflag_fdotr) ovflag = 2;
+  else if (vflag) ovflag = 1;
+  if (eflag) {
+    if (force->newton_pair) {
+      eval<1,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,1>(0, ovflag, buffers, fc, host_start, inum);
     } else {
-      if (force->newton_pair) {
-	eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
-      } else {
-	eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
-      }
+      eval<1,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,0>(0, ovflag, buffers, fc, host_start, inum);
     }
   } else {
     if (force->newton_pair) {
-      eval<0,0,1>(1, 0, buffers, fc, 0, offload_end);
-      eval<0,0,1>(0, 0, buffers, fc, host_start, inum);
+      eval<0,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,1>(0, ovflag, buffers, fc, host_start, inum);
     } else {
-      eval<0,0,0>(1, 0, buffers, fc, 0, offload_end);
-      eval<0,0,0>(0, 0, buffers, fc, host_start, inum);
+      eval<0,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,0>(0, ovflag, buffers, fc, host_start, inum);
     }
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
 void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
-				 IntelBuffers<flt_t,acc_t> *buffers,
-				 const ForceConst<flt_t> &fc,
-				 const int astart, const int aend)
+                                 IntelBuffers<flt_t,acc_t> *buffers,
+                                 const ForceConst<flt_t> &fc,
+                                 const int astart, const int aend)
 {
   const int inum = aend - astart;
   if (inum == 0) return;
@@ -170,11 +164,19 @@
   const int ntypes = atom->ntypes + 1;
   const int eatom = this->eflag_atom;
 
+  flt_t * _noalias const ccachex = buffers->get_ccachex();
+  flt_t * _noalias const ccachey = buffers->get_ccachey();
+  flt_t * _noalias const ccachez = buffers->get_ccachez();
+  flt_t * _noalias const ccachew = buffers->get_ccachew();
+  int * _noalias const ccachei = buffers->get_ccachei();
+  int * _noalias const ccachej = buffers->get_ccachej();
+  const int ccache_stride = _ccache_stride;
+
   // Determine how much data to transfer
   int x_size, q_size, f_stride, ev_size, separate_flag;
-  IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
-		       buffers, offload, fix, separate_flag,
-		       x_size, q_size, ev_size, f_stride);
+  IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+                       buffers, offload, fix, separate_flag,
+                       x_size, q_size, ev_size, f_stride);
 
   int tc;
   FORCE_T * _noalias f_start;
@@ -208,8 +210,10 @@
     in(x:length(x_size) alloc_if(0) free_if(0)) \
     in(q:length(q_size) alloc_if(0) free_if(0)) \
     in(overflow:length(0) alloc_if(0) free_if(0)) \
+    in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
+    in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \
     in(astart,nthreads,qqrd2e,g_ewald,inum,nall,ntypes,vflag,eatom) \
-    in(f_stride,nlocal,minlocal,separate_flag,offload) \
+    in(ccache_stride,f_stride,nlocal,minlocal,separate_flag,offload)    \
     out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
     out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
     out(timer_compute:length(1) alloc_if(0) free_if(0)) \
@@ -220,129 +224,149 @@
     *timer_compute = MIC_Wtime();
     #endif
 
-    IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall, 
-			      f_stride, x, q);
+    IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
+                              f_stride, x, q);
 
     acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
-    if (EVFLAG) {
-      oevdwl = oecoul = (acc_t)0;
-      if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
-    }
+    if (EFLAG) oevdwl = oecoul = (acc_t)0;
+    if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
 
     // loop over neighbors of my atoms
     #if defined(_OPENMP)
-    #pragma omp parallel default(none)        \
-      shared(f_start,f_stride,nlocal,nall,minlocal)	\
-      reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
+    #pragma omp parallel reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
     #endif
     {
-      int iifrom, iito, tid;
-      IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+      int iifrom, iip, iito, tid;
+      IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
       iifrom += astart;
       iito += astart;
 
-      FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
-      memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+      int foff;
+      if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+      else foff = -minlocal;
+      FORCE_T * _noalias const f = f_start + foff;
+      if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+
+      const int toffs = tid * ccache_stride;
+      flt_t * _noalias const tdelx = ccachex + toffs;
+      flt_t * _noalias const tdely = ccachey + toffs;
+      flt_t * _noalias const tdelz = ccachez + toffs;
+      flt_t * _noalias const trsq = ccachew + toffs;
+      int * _noalias const tj = ccachei + toffs;
+      int * _noalias const tjtype = ccachej + toffs;
 
-      for (int i = iifrom; i < iito; ++i) {
+      for (int i = iifrom; i < iito; i += iip) {
         const int itype = x[i].w;
         const int ptr_off = itype * ntypes;
         const C_FORCE_T * _noalias const c_forcei = c_force + ptr_off;
         const C_ENERGY_T * _noalias const c_energyi = c_energy + ptr_off;
-        const flt_t * _noalias const rho_invi = rho_inv + ptr_off; 
+        const flt_t * _noalias const rho_invi = rho_inv + ptr_off;
 
         const int   * _noalias const jlist = firstneigh + cnumneigh[i];
         const int jnum = numneigh[i];
 
         acc_t fxtmp,fytmp,fztmp,fwtmp;
-	acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
+        acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
 
         const flt_t xtmp = x[i].x;
         const flt_t ytmp = x[i].y;
         const flt_t ztmp = x[i].z;
         const flt_t qtmp = q[i];
         fxtmp = fytmp = fztmp = (acc_t)0;
-        if (EVFLAG) {
-	  if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
-	  if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
-	}
+        if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
+        if (NEWTON_PAIR == 0)
+          if (vflag == 1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
 
+        int ej = 0;
         #if defined(LMP_SIMD_COMPILER)
         #pragma vector aligned
-	#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
-	                       sv0, sv1, sv2, sv3, sv4, sv5)
+        #pragma ivdep
         #endif
         for (int jj = 0; jj < jnum; jj++) {
-          flt_t forcecoul, forcebuck, evdwl, ecoul;
-          forcecoul = forcebuck = evdwl = ecoul = (flt_t)0.0;
-
-          const int sbindex = jlist[jj] >> SBBITS & 3;
           const int j = jlist[jj] & NEIGHMASK;
-
           const flt_t delx = xtmp - x[j].x;
           const flt_t dely = ytmp - x[j].y;
           const flt_t delz = ztmp - x[j].z;
           const int jtype = x[j].w;
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
+
+          if (rsq < c_forcei[jtype].cutsq) {
+            trsq[ej]=rsq;
+            tdelx[ej]=delx;
+            tdely[ej]=dely;
+            tdelz[ej]=delz;
+            tjtype[ej]=jtype;
+            tj[ej]=jlist[jj];
+            ej++;
+          }
+        }
+
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma vector aligned
+        #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
+                                 sv0, sv1, sv2, sv3, sv4, sv5)
+        #endif
+        for (int jj = 0; jj < ej; jj++) {
+          flt_t forcecoul, forcebuck, evdwl, ecoul;
+          forcecoul = forcebuck = evdwl = ecoul = (flt_t)0.0;
+
+          const int j = tj[jj] & NEIGHMASK;
+          const int sbindex = tj[jj] >> SBBITS & 3;
+          const int jtype = tjtype[jj];
+          const flt_t rsq = trsq[jj];
           const flt_t r2inv = (flt_t)1.0 / rsq;
           const flt_t r = (flt_t)1.0 / sqrt(r2inv);
 
-          #ifdef INTEL_VMASK
-          if (rsq < c_forcei[jtype].cutsq) {
+          #ifdef INTEL_ALLOW_TABLE
+          if (!ncoultablebits || rsq <= tabinnersq) {
           #endif
-            #ifdef INTEL_ALLOW_TABLE
-            if (!ncoultablebits || rsq <= tabinnersq) {
-            #endif
-              const flt_t A1 =  0.254829592;
-              const flt_t A2 = -0.284496736;
-              const flt_t A3 =  1.421413741;
-              const flt_t A4 = -1.453152027;
-              const flt_t A5 =  1.061405429;
-              const flt_t EWALD_F = 1.12837917;
-              const flt_t INV_EWALD_P = 1.0 / 0.3275911;
-
-              const flt_t grij = g_ewald * r;
-              const flt_t expm2 = exp(-grij * grij);
-              const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
-              const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-              const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
-              forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
-              if (EFLAG) ecoul = prefactor * erfc;
-
-	      const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])*
-		prefactor;
-	      forcecoul -= adjust;
-	      if (EFLAG) ecoul -= adjust;
-
-            #ifdef INTEL_ALLOW_TABLE
-            } else {
-              float rsq_lookup = rsq;
-              const int itable = (__intel_castf32_u32(rsq_lookup) &
-                                  ncoulmask) >> ncoulshiftbits;
-              const flt_t fraction = (rsq_lookup - table[itable].r) *
-                table[itable].dr;
-
-              const flt_t tablet = table[itable].f +
-                fraction * table[itable].df;
-              forcecoul = qtmp * q[j] * tablet;
-              if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] +
-                                                fraction * detable[itable]);
-              if (sbindex) {
-                const flt_t table2 = ctable[itable] +
-                  fraction * dctable[itable];
-                const flt_t prefactor = qtmp * q[j] * table2;
-                const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) *
-                  prefactor;
-                forcecoul -= adjust;
-                if (EFLAG) ecoul -= adjust;
-              }
+            const flt_t A1 =  0.254829592;
+            const flt_t A2 = -0.284496736;
+            const flt_t A3 =  1.421413741;
+            const flt_t A4 = -1.453152027;
+            const flt_t A5 =  1.061405429;
+            const flt_t EWALD_F = 1.12837917;
+            const flt_t INV_EWALD_P = 1.0 / 0.3275911;
+
+            const flt_t grij = g_ewald * r;
+            const flt_t expm2 = exp(-grij * grij);
+            const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
+            const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+            const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
+            forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
+            if (EFLAG) ecoul = prefactor * erfc;
+
+            const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])*
+              prefactor;
+            forcecoul -= adjust;
+            if (EFLAG) ecoul -= adjust;
+
+          #ifdef INTEL_ALLOW_TABLE
+          } else {
+            float rsq_lookup = rsq;
+            const int itable = (__intel_castf32_u32(rsq_lookup) &
+              ncoulmask) >> ncoulshiftbits;
+            const flt_t fraction = (rsq_lookup - table[itable].r) *
+              table[itable].dr;
+
+            const flt_t tablet = table[itable].f +
+              fraction * table[itable].df;
+            forcecoul = qtmp * q[j] * tablet;
+            if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] +
+              fraction * detable[itable]);
+            if (sbindex) {
+              const flt_t table2 = ctable[itable] +
+                fraction * dctable[itable];
+              const flt_t prefactor = qtmp * q[j] * table2;
+              const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) *
+                prefactor;
+              forcecoul -= adjust;
+              if (EFLAG) ecoul -= adjust;
             }
-            #endif
-            #ifdef INTEL_VMASK
           }
-	  #endif
+          #endif
 
-	  #ifdef INTEL_VMASK
+          #ifdef INTEL_VMASK
           if (rsq < c_forcei[jtype].cut_ljsq) {
           #endif
             flt_t r6inv = r2inv * r2inv * r2inv;
@@ -361,80 +385,74 @@
           #ifdef INTEL_VMASK
           }
           #else
-          if (rsq > c_forcei[jtype].cutsq)
-            { forcecoul = (flt_t)0.0; ecoul = (flt_t)0.0; }
           if (rsq > c_forcei[jtype].cut_ljsq)
             { forcebuck = (flt_t)0.0; evdwl = (flt_t)0.0; }
           #endif
 
-          #ifdef INTEL_VMASK
-          if (rsq < c_forcei[jtype].cutsq) {
-          #endif
-            const flt_t fpair = (forcecoul + forcebuck) * r2inv;
-            fxtmp += delx * fpair;
-            fytmp += dely * fpair;
-            fztmp += delz * fpair;
-            if (NEWTON_PAIR || j < nlocal) {
-              f[j].x -= delx * fpair;
-              f[j].y -= dely * fpair;
-              f[j].z -= delz * fpair;
-            }
-
-            if (EVFLAG) {
-              flt_t ev_pre = (flt_t)0;
-              if (NEWTON_PAIR || i < nlocal)
-                ev_pre += (flt_t)0.5;
-              if (NEWTON_PAIR || j < nlocal)
-                ev_pre += (flt_t)0.5;
-
-              if (EFLAG) {
-                sevdwl += ev_pre * evdwl;
-                secoul += ev_pre * ecoul;
-                if (eatom) {
-                  if (NEWTON_PAIR || i < nlocal)
-                    fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
-                  if (NEWTON_PAIR || j < nlocal) 
-                    f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
-                }
-              }
-              IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair, delx, dely, delz);
+          const flt_t fpair = (forcecoul + forcebuck) * r2inv;
+          const flt_t fpx = fpair * tdelx[jj];
+          fxtmp += fpx;
+          if (NEWTON_PAIR) f[j].x -= fpx;
+          const flt_t fpy = fpair * tdely[jj];
+          fytmp += fpy;
+          if (NEWTON_PAIR) f[j].y -= fpy;
+          const flt_t fpz = fpair * tdelz[jj];
+          fztmp += fpz;
+          if (NEWTON_PAIR) f[j].z -= fpz;
+
+          if (EFLAG) {
+            sevdwl += evdwl;
+            secoul += ecoul;
+            if (eatom) {
+              fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
+              if (NEWTON_PAIR)
+                f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
             }
-          #ifdef INTEL_VMASK
           }
-          #endif
+          if (NEWTON_PAIR == 0)
+            IP_PRE_ev_tally_nborv(vflag, tdelx[jj], tdely[jj], tdelz[jj],
+                                  fpx, fpy, fpz);
         } // for jj
-
-        f[i].x += fxtmp;
-        f[i].y += fytmp;
-        f[i].z += fztmp;
-	IP_PRE_ev_tally_atomq(EVFLAG, EFLAG, vflag, f, fwtmp);
+        if (NEWTON_PAIR) {
+          f[i].x += fxtmp;
+          f[i].y += fytmp;
+          f[i].z += fztmp;
+        } else {
+          f[i].x = fxtmp;
+          f[i].y = fytmp;
+          f[i].z = fztmp;
+        }
+        IP_PRE_ev_tally_atomq(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
       } // for ii
 
-      #ifndef _LMP_INTEL_OFFLOAD
-      if (vflag == 2)
-      #endif
-      {
-        #if defined(_OPENMP)
-        #pragma omp barrier
-        #endif
-        IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG,  EFLAG, vflag, eatom, nall,
-			       nlocal, minlocal, nthreads, f_start, f_stride, 
-			       x, offload);
-      }
+      IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+                              f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+                              ov4, ov5);
     } // end of omp parallel region
-    if (EVFLAG) {
-      if (EFLAG) {
-        ev_global[0] = oevdwl;
-        ev_global[1] = oecoul;
-      }
-      if (vflag) {
-        ev_global[2] = ov0;
-        ev_global[3] = ov1;
-        ev_global[4] = ov2;
-        ev_global[5] = ov3;
-        ev_global[6] = ov4;
-        ev_global[7] = ov5;
+
+    IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+                        ov0, ov1, ov2, ov3, ov4, ov5);
+
+    if (EFLAG) {
+      if (NEWTON_PAIR == 0) oevdwl *= (acc_t)0.5;
+      ev_global[0] = oevdwl;
+      ev_global[1] = oecoul;
+    }
+    if (vflag) {
+      if (NEWTON_PAIR == 0) {
+        ov0 *= (acc_t)0.5;
+        ov1 *= (acc_t)0.5;
+        ov2 *= (acc_t)0.5;
+        ov3 *= (acc_t)0.5;
+        ov4 *= (acc_t)0.5;
+        ov5 *= (acc_t)0.5;
       }
+      ev_global[2] = ov0;
+      ev_global[3] = ov1;
+      ev_global[4] = ov2;
+      ev_global[5] = ov3;
+      ev_global[6] = ov4;
+      ev_global[7] = ov5;
     }
     #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
     *timer_compute = MIC_Wtime() - *timer_compute;
@@ -446,7 +464,7 @@
   else
     fix->stop_watch(TIME_HOST_PAIR);
 
-  if (EVFLAG)
+  if (EFLAG || vflag)
     fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
   else
     fix->add_result_array(f_start, 0, offload);
@@ -457,6 +475,10 @@
 void PairBuckCoulLongIntel::init_style()
 {
   PairBuckCoulLong::init_style();
+  if (force->newton_pair == 0) {
+    neighbor->requests[neighbor->nrequest-1]->half = 0;
+    neighbor->requests[neighbor->nrequest-1]->full = 1;
+  }
   neighbor->requests[neighbor->nrequest-1]->intel = 1;
 
   int ifix = modify->find_fix("package_intel");
@@ -464,7 +486,7 @@
     error->all(FLERR,
                "The 'package intel' command is required for /intel styles");
   fix = static_cast<FixIntel *>(modify->fix[ifix]);
-  
+
   fix->pair_init_check();
   #ifdef _LMP_INTEL_OFFLOAD
   _cop = fix->coprocessor_number();
@@ -484,6 +506,13 @@
 void PairBuckCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
                                           IntelBuffers<flt_t,acc_t> *buffers)
 {
+  int off_ccache = 0;
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_cop >= 0) off_ccache = 1;
+  #endif
+  buffers->grow_ccache(off_ccache, comm->nthreads, 1);
+  _ccache_stride = buffers->ccache_stride();
+
   int tp1 = atom->ntypes + 1;
   int ntable = 1;
   if (ncoultablebits)
@@ -518,6 +547,9 @@
 
   for (int i = 0; i < tp1; i++) {
     for (int j = 0; j < tp1; j++) {
+      if (cutsq[i][j] < cut_ljsq[i][j])
+        error->all(FLERR,
+         "Intel variant of lj/buck/coul/long expects lj cutoff<=coulombic");
       fc.c_force[i][j].cutsq = cutsq[i][j];
       fc.c_force[i][j].cut_ljsq = cut_ljsq[i][j];
       fc.c_force[i][j].buck1 = buck1[i][j];
@@ -571,9 +603,9 @@
 
 template <class flt_t>
 void PairBuckCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
-							   const int ntable,
-							   Memory *memory,
-							   const int cop) {
+                                                           const int ntable,
+                                                           Memory *memory,
+                                                           const int cop) {
   if ( (ntypes != _ntypes || ntable != _ntable) ) {
     if (_ntypes > 0) {
       #ifdef _LMP_INTEL_OFFLOAD
@@ -593,10 +625,10 @@
           ospecial_coul != NULL && _cop >= 0) {
         #pragma offload_transfer target(mic:cop) \
           nocopy(ospecial_lj, ospecial_coul: alloc_if(0) free_if(1)) \
-	  nocopy(oc_force, oc_energy: alloc_if(0) free_if(1)) \
-	  nocopy(orho_inv: alloc_if(0) free_if(1)) \
-	  nocopy(otable: alloc_if(0) free_if(1)) \
-	  nocopy(oetable, odetable, octable, odctable: alloc_if(0) free_if(1))
+          nocopy(oc_force, oc_energy: alloc_if(0) free_if(1)) \
+          nocopy(orho_inv: alloc_if(0) free_if(1)) \
+          nocopy(otable: alloc_if(0) free_if(1)) \
+          nocopy(oetable, odetable, octable, odctable: alloc_if(0) free_if(1))
       }
       #endif
 
diff -Naur lammps-19May17/src/USER-INTEL/pair_buck_coul_long_intel.h lammps-20Jun17/src/USER-INTEL/pair_buck_coul_long_intel.h
--- lammps-19May17/src/USER-INTEL/pair_buck_coul_long_intel.h	2016-06-28 07:29:16.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/pair_buck_coul_long_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -40,7 +40,7 @@
 
  private:
   FixIntel *fix;
-  int _cop, _lrt;
+  int _cop, _lrt, _ccache_stride;
 
   template <class flt_t> class ForceConst;
 
@@ -48,10 +48,10 @@
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> * buffers,
                const ForceConst<flt_t> &fc);
 
-  template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+  template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
   void eval(const int offload, const int vflag,
-	    IntelBuffers<flt_t,acc_t> * buffers,
-	    const ForceConst<flt_t> &fc, const int astart, const int aend);
+            IntelBuffers<flt_t,acc_t> * buffers,
+            const ForceConst<flt_t> &fc, const int astart, const int aend);
 
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
@@ -76,7 +76,7 @@
     ~ForceConst() { set_ntypes(0,0,NULL,_cop); }
 
     void set_ntypes(const int ntypes, const int ntable, Memory *memory,
-		    const int cop);
+                    const int cop);
 
    private:
     int _ntypes, _ntable, _cop;
diff -Naur lammps-19May17/src/USER-INTEL/pair_buck_intel.cpp lammps-20Jun17/src/USER-INTEL/pair_buck_intel.cpp
--- lammps-19May17/src/USER-INTEL/pair_buck_intel.cpp	2016-10-06 15:50:57.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/pair_buck_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -48,7 +48,7 @@
 void PairBuckIntel::compute(int eflag, int vflag)
 {
   if (fix->precision()==FixIntel::PREC_MODE_MIXED)
-    compute<float,double>(eflag, vflag, fix->get_mixed_buffers(), 
+    compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
                           force_const_single);
   else if (fix->precision()==FixIntel::PREC_MODE_DOUBLE)
     compute<double,double>(eflag, vflag, fix->get_double_buffers(),
@@ -63,8 +63,8 @@
 
 template <class flt_t, class acc_t>
 void PairBuckIntel::compute(int eflag, int vflag,
-			    IntelBuffers<flt_t,acc_t> *buffers,
-			    const ForceConst<flt_t> &fc)
+                            IntelBuffers<flt_t,acc_t> *buffers,
+                            const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) {
     ev_setup(eflag,vflag);
@@ -78,57 +78,51 @@
 
   if (ago != 0 && fix->separate_buffers() == 0) {
     fix->start_watch(TIME_PACK);
+
+    int packthreads;
+    if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+    else packthreads = 1;
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+    #pragma omp parallel if(packthreads > 1)
     #endif
     {
       int ifrom, ito, tid;
-      IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost, 
-				nthreads, sizeof(ATOM_T));
+      IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
+                                packthreads, sizeof(ATOM_T));
       buffers->thr_pack(ifrom,ito,ago);
     }
     fix->stop_watch(TIME_PACK);
   }
-  
-  if (evflag || vflag_fdotr) {
-    int ovflag = 0;
-    if (vflag_fdotr) ovflag = 2;
-    else if (vflag) ovflag = 1;
-    if (eflag) {
-      if (force->newton_pair) {
-	eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
-      } else {
-	eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
-      }
+
+  int ovflag = 0;
+  if (vflag_fdotr) ovflag = 2;
+  else if (vflag) ovflag = 1;
+  if (eflag) {
+    if (force->newton_pair) {
+      eval<1,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,1>(0, ovflag, buffers, fc, host_start, inum);
     } else {
-      if (force->newton_pair) {
-	eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
-      } else {
-	eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
-      }
+      eval<1,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,0>(0, ovflag, buffers, fc, host_start, inum);
     }
   } else {
     if (force->newton_pair) {
-      eval<0,0,1>(1, 0, buffers, fc, 0, offload_end);
-      eval<0,0,1>(0, 0, buffers, fc, host_start, inum);
+      eval<0,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,1>(0, ovflag, buffers, fc, host_start, inum);
     } else {
-      eval<0,0,0>(1, 0, buffers, fc, 0, offload_end);
-      eval<0,0,0>(0, 0, buffers, fc, host_start, inum);
+      eval<0,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,0>(0, ovflag, buffers, fc, host_start, inum);
     }
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
 void PairBuckIntel::eval(const int offload, const int vflag,
-				     IntelBuffers<flt_t,acc_t> *buffers,
-				     const ForceConst<flt_t> &fc,
-				     const int astart, const int aend)
+                         IntelBuffers<flt_t,acc_t> *buffers,
+                         const ForceConst<flt_t> &fc,
+                         const int astart, const int aend)
 {
   const int inum = aend - astart;
   if (inum == 0) return;
@@ -152,9 +146,9 @@
 
   // Determine how much data to transfer
   int x_size, q_size, f_stride, ev_size, separate_flag;
-  IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
-		       buffers, offload, fix, separate_flag,
-		       x_size, q_size, ev_size, f_stride);
+  IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+                       buffers, offload, fix, separate_flag,
+                       x_size, q_size, ev_size, f_stride);
 
   int tc;
   FORCE_T * _noalias f_start;
@@ -166,7 +160,7 @@
   int *overflow = fix->get_off_overflow_flag();
   double *timer_compute = fix->off_watch_pair();
   // Redeclare as local variables for offload
- 
+
   if (offload) fix->start_watch(TIME_OFFLOAD_LATENCY);
   #pragma offload target(mic:_cop) if(offload)                 \
     in(special_lj:length(0) alloc_if(0) free_if(0)) \
@@ -188,31 +182,30 @@
     *timer_compute = MIC_Wtime();
     #endif
 
-    IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall, 
-			      f_stride, x, 0);
+    IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
+                              f_stride, x, 0);
 
     acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
-    if (EVFLAG) {
-      oevdwl =  (acc_t)0;
-      if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
-    }
+    if (EFLAG) oevdwl =  (acc_t)0;
+    if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
 
     // loop over neighbors of my atoms
     #if defined(_OPENMP)
-    #pragma omp parallel default(none)        \
-      shared(f_start,f_stride,nlocal,nall,minlocal)	\
-      reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
+    #pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
     #endif
     {
-      int iifrom, iito, tid;
-      IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+      int iifrom, iip, iito, tid;
+      IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
       iifrom += astart;
       iito += astart;
 
-      FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
-      memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+      int foff;
+      if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+      else foff = -minlocal;
+      FORCE_T * _noalias const f = f_start + foff;
+      if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
 
-      for (int i = iifrom; i < iito; ++i) {
+      for (int i = iifrom; i < iito; i += iip) {
         const int itype = x[i].w;
 
         const int ptr_off = itype * ntypes;
@@ -222,24 +215,23 @@
         const int jnum = numneigh[i];
 
         acc_t fxtmp,fytmp,fztmp,fwtmp;
-	acc_t sevdwl,  sv0, sv1, sv2, sv3, sv4, sv5;
+        acc_t sevdwl,  sv0, sv1, sv2, sv3, sv4, sv5;
 
         const flt_t xtmp = x[i].x;
         const flt_t ytmp = x[i].y;
         const flt_t ztmp = x[i].z;
         fxtmp = fytmp = fztmp = (acc_t)0;
-        if (EVFLAG) {
-          if (EFLAG) fwtmp = sevdwl =  (acc_t)0;
+        if (EFLAG) fwtmp = sevdwl =  (acc_t)0;
+        if (NEWTON_PAIR == 0)
           if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
-        }
 
         #if defined(LMP_SIMD_COMPILER)
         #pragma vector aligned
-	#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
-	                       sv0, sv1, sv2, sv3, sv4, sv5)
+        #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
+                               sv0, sv1, sv2, sv3, sv4, sv5)
         #endif
         for (int jj = 0; jj < jnum; jj++) {
-          
+
           flt_t  forcebuck, evdwl;
           forcebuck = evdwl =  (flt_t)0.0;
 
@@ -253,7 +245,7 @@
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
           const flt_t r = sqrt(rsq);
           const flt_t r2inv = (flt_t)1.0 / rsq;
-	  
+
           #ifdef INTEL_VMASK
           if (rsq < c_forcei[jtype].cutsq) {
           #endif
@@ -265,7 +257,7 @@
             #ifndef INTEL_VMASK
             if (rsq > c_forcei[jtype].cutsq)
               forcebuck =(flt_t)0.0;
-            #endif 
+            #endif
             if (EFLAG) {
               evdwl = rexp * c_energyi[jtype].a -
                 r6inv * c_energyi[jtype].c -
@@ -280,73 +272,74 @@
             if (sbindex) {
               const flt_t factor_lj = special_lj[sbindex];
               forcebuck *= factor_lj;
-              if (EFLAG) 
+              if (EFLAG)
                 evdwl *= factor_lj;
             }
             const flt_t fpair =  forcebuck * r2inv;
-            fxtmp += delx * fpair;
-            fytmp += dely * fpair;
-            fztmp += delz * fpair;
-            if (NEWTON_PAIR || j < nlocal) {
-              f[j].x -= delx * fpair;
-              f[j].y -= dely * fpair;
-              f[j].z -= delz * fpair;
-            }
-            
-            if (EVFLAG) {
-              flt_t ev_pre = (flt_t)0;
-              if (NEWTON_PAIR || i < nlocal)
-                ev_pre += (flt_t)0.5;
-              if (NEWTON_PAIR || j < nlocal)
-                ev_pre += (flt_t)0.5;
-              
-              if (EFLAG) {
-                sevdwl += ev_pre * evdwl;
-                if (eatom) {
-                  if (NEWTON_PAIR || i < nlocal)
-                    fwtmp += (flt_t)0.5 * evdwl;
-                  if (NEWTON_PAIR || j < nlocal) 
-                    f[j].w += (flt_t)0.5 * evdwl;
-                }
+            const flt_t fpx = fpair * delx;
+            fxtmp += fpx;
+            if (NEWTON_PAIR) f[j].x -= fpx;
+            const flt_t fpy = fpair * dely;
+            fytmp += fpy;
+            if (NEWTON_PAIR) f[j].y -= fpy;
+            const flt_t fpz = fpair * delz;
+            fztmp += fpz;
+            if (NEWTON_PAIR) f[j].z -= fpz;
+
+            if (EFLAG) {
+              sevdwl += evdwl;
+              if (eatom) {
+                fwtmp += (flt_t)0.5 * evdwl;
+                if (NEWTON_PAIR)
+                  f[j].w += (flt_t)0.5 * evdwl;
               }
-              IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair, delx, dely, delz);
             }
+            if (NEWTON_PAIR == 0)
+              IP_PRE_ev_tally_nborv(vflag, delx, dely, delz, fpx, fpy, fpz);
           #ifdef INTEL_VMASK
           }
           #endif
         } // for jj
-
-        f[i].x += fxtmp;
-        f[i].y += fytmp;
-        f[i].z += fztmp;
-        IP_PRE_ev_tally_atom(EVFLAG, EFLAG, vflag, f, fwtmp);
+        if (NEWTON_PAIR) {
+          f[i].x += fxtmp;
+          f[i].y += fytmp;
+          f[i].z += fztmp;
+        } else {
+          f[i].x = fxtmp;
+          f[i].y = fytmp;
+          f[i].z = fztmp;
+        }
+        IP_PRE_ev_tally_atom(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
       } // for ii
 
-      #ifndef _LMP_INTEL_OFFLOAD
-      if (vflag == 2)
-      #endif
-      {
-        #if defined(_OPENMP)
-        #pragma omp barrier
-        #endif
-        IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG,  EFLAG, vflag, eatom, nall,
-			       nlocal, minlocal, nthreads, f_start, f_stride, 
-			       x, offload);
-      }
+      IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+                              f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+                              ov4, ov5);
     } // end of omp parallel region
-    if (EVFLAG) {
-      if (EFLAG) {
-        ev_global[0] = oevdwl;
-        ev_global[1] = (acc_t)0;
-      }
-      if (vflag) {
-        ev_global[2] = ov0;
-        ev_global[3] = ov1;
-        ev_global[4] = ov2;
-        ev_global[5] = ov3;
-        ev_global[6] = ov4;
-        ev_global[7] = ov5;
+
+    IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+                        ov0, ov1, ov2, ov3, ov4, ov5);
+
+    if (EFLAG) {
+      if (NEWTON_PAIR == 0) oevdwl *= (acc_t)0.5;
+      ev_global[0] = oevdwl;
+      ev_global[1] = (acc_t)0;
+    }
+    if (vflag) {
+      if (NEWTON_PAIR == 0) {
+        ov0 *= (acc_t)0.5;
+        ov1 *= (acc_t)0.5;
+        ov2 *= (acc_t)0.5;
+        ov3 *= (acc_t)0.5;
+        ov4 *= (acc_t)0.5;
+        ov5 *= (acc_t)0.5;
       }
+      ev_global[2] = ov0;
+      ev_global[3] = ov1;
+      ev_global[4] = ov2;
+      ev_global[5] = ov3;
+      ev_global[6] = ov4;
+      ev_global[7] = ov5;
     }
     #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
     *timer_compute = MIC_Wtime() - *timer_compute;
@@ -358,7 +351,7 @@
   else
     fix->stop_watch(TIME_HOST_PAIR);
 
-  if (EVFLAG)
+  if (EFLAG || vflag)
     fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
   else
     fix->add_result_array(f_start, 0, offload);
@@ -367,6 +360,10 @@
 void PairBuckIntel::init_style()
 {
   PairBuck::init_style();
+  if (force->newton_pair == 0) {
+    neighbor->requests[neighbor->nrequest-1]->half = 0;
+    neighbor->requests[neighbor->nrequest-1]->full = 1;
+  }
   neighbor->requests[neighbor->nrequest-1]->intel = 1;
 
   int ifix = modify->find_fix("package_intel");
@@ -374,7 +371,7 @@
     error->all(FLERR,
                "The 'package intel' command is required for /intel styles");
   fix = static_cast<FixIntel *>(modify->fix[ifix]);
-  
+
   fix->pair_init_check();
   #ifdef _LMP_INTEL_OFFLOAD
   _cop = fix->coprocessor_number();
@@ -445,7 +442,7 @@
 /* ---------------------------------------------------------------------- */
 
 template <class flt_t>
-void PairBuckIntel::ForceConst<flt_t>::set_ntypes(const int ntypes, 
+void PairBuckIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
                                                   Memory *memory,
                                                   const int cop) {
   if ( (ntypes != _ntypes ) ) {
@@ -455,8 +452,8 @@
       c_force_t * oc_force = c_force[0];
       c_energy_t * oc_energy = c_energy[0];
 
-      if (ospecial_lj != NULL && oc_force != NULL && 
-          oc_energy != NULL  && 
+      if (ospecial_lj != NULL && oc_force != NULL &&
+          oc_energy != NULL  &&
           _cop >= 0) {
         #pragma offload_transfer target(mic:cop) \
           nocopy(ospecial_lj: alloc_if(0) free_if(1)) \
@@ -479,8 +476,8 @@
       c_force_t * oc_force = c_force[0];
       c_energy_t * oc_energy = c_energy[0];
       int tp1sq = ntypes*ntypes;
-      if (ospecial_lj != NULL && oc_force != NULL && 
-          oc_energy != NULL &&  
+      if (ospecial_lj != NULL && oc_force != NULL &&
+          oc_energy != NULL &&
           cop >= 0) {
         #pragma offload_transfer target(mic:cop) \
           nocopy(ospecial_lj: length(4) alloc_if(1) free_if(0)) \
diff -Naur lammps-19May17/src/USER-INTEL/pair_buck_intel.h lammps-20Jun17/src/USER-INTEL/pair_buck_intel.h
--- lammps-19May17/src/USER-INTEL/pair_buck_intel.h	2015-12-19 11:31:40.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/pair_buck_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -48,10 +48,10 @@
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> * buffers,
                const ForceConst<flt_t> &fc);
 
-  template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+  template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
   void eval(const int offload, const int vflag,
-	    IntelBuffers<flt_t,acc_t> * buffers,
-	    const ForceConst<flt_t> &fc, const int astart, const int aend);
+            IntelBuffers<flt_t,acc_t> * buffers,
+            const ForceConst<flt_t> &fc, const int astart, const int aend);
 
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
@@ -59,7 +59,7 @@
 
   template <class flt_t>
   class ForceConst {
-  
+
   public:
     typedef struct { flt_t buck1, buck2, rhoinv, cutsq; } c_force_t;
     typedef struct { flt_t a, c, offset, pad; } c_energy_t;
@@ -78,7 +78,7 @@
     int _ntypes, _cop;
     Memory *_memory;
   };
-  
+
   ForceConst<float> force_const_single;
   ForceConst<double> force_const_double;
 };
diff -Naur lammps-19May17/src/USER-INTEL/pair_eam_intel.cpp lammps-20Jun17/src/USER-INTEL/pair_eam_intel.cpp
--- lammps-19May17/src/USER-INTEL/pair_eam_intel.cpp	2017-01-09 13:30:12.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/pair_eam_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -74,8 +74,8 @@
 
 template <class flt_t, class acc_t>
 void PairEAMIntel::compute(int eflag, int vflag,
-			   IntelBuffers<flt_t,acc_t> *buffers,
-			   const ForceConst<flt_t> &fc)
+                           IntelBuffers<flt_t,acc_t> *buffers,
+                           const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) {
     ev_setup(eflag, vflag);
@@ -90,78 +90,58 @@
   if (ago != 0 && fix->separate_buffers() == 0) {
     fix->start_watch(TIME_PACK);
 
+    int packthreads;
+    if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+    else packthreads = 1;
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+    #pragma omp parallel if(packthreads > 1)
     #endif
     {
       int ifrom, ito, tid;
       IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
-                                nthreads, sizeof(ATOM_T));
+                                packthreads, sizeof(ATOM_T));
       buffers->thr_pack(ifrom,ito,ago);
     }
     fix->stop_watch(TIME_PACK);
   }
 
+  int ovflag = 0;
+  if (vflag_fdotr) ovflag = 2;
+  else if (vflag) ovflag = 1;
   if (_onetype) {
-    if (evflag || vflag_fdotr) {
-      int ovflag = 0;
-      if (vflag_fdotr) ovflag = 2;
-      else if (vflag) ovflag = 1;
-      if (eflag) {
-        if (force->newton_pair) {
-          eval<1,1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<1,1,1,1>(0, ovflag, buffers, fc, host_start, inum);
-        } else {
-          eval<1,1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<1,1,1,0>(0, ovflag, buffers, fc, host_start, inum);
-        }
+    if (eflag) {
+      if (force->newton_pair) {
+        eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
       } else {
-        if (force->newton_pair) {
-          eval<1,1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<1,1,0,1>(0, ovflag, buffers, fc, host_start, inum);
-        } else {
-          eval<1,1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<1,1,0,0>(0, ovflag, buffers, fc, host_start, inum);
-        }
+        eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
       }
     } else {
       if (force->newton_pair) {
-        eval<0,0,0,1>(1, 0, buffers, fc, 0, offload_end);
-        eval<0,0,0,1>(0, 0, buffers, fc, host_start, inum);
+        eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
       } else {
-        eval<0,0,0,0>(1, 0, buffers, fc, 0, offload_end);
-        eval<0,0,0,0>(0, 0, buffers, fc, host_start, inum);
+        eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
       }
     }
   } else {
-    if (evflag || vflag_fdotr) {
-      int ovflag = 0;
-      if (vflag_fdotr) ovflag = 2;
-      else if (vflag) ovflag = 1;
-      if (eflag) {
-        if (force->newton_pair) {
-          eval<0,1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<0,1,1,1>(0, ovflag, buffers, fc, host_start, inum);
-        } else {
-          eval<0,1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<0,1,1,0>(0, ovflag, buffers, fc, host_start, inum);
-        }
+    if (eflag) {
+      if (force->newton_pair) {
+        eval<0,1,1>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<0,1,1>(0, ovflag, buffers, fc, host_start, inum);
       } else {
-        if (force->newton_pair) {
-          eval<0,1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<0,1,0,1>(0, ovflag, buffers, fc, host_start, inum);
-        } else {
-          eval<0,1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<0,1,0,0>(0, ovflag, buffers, fc, host_start, inum);
-        }
+        eval<0,1,0>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<0,1,0>(0, ovflag, buffers, fc, host_start, inum);
       }
     } else {
       if (force->newton_pair) {
-        eval<0,0,0,1>(1, 0, buffers, fc, 0, offload_end);
-        eval<0,0,0,1>(0, 0, buffers, fc, host_start, inum);
+        eval<0,0,1>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<0,0,1>(0, ovflag, buffers, fc, host_start, inum);
       } else {
-        eval<0,0,0,0>(1, 0, buffers, fc, 0, offload_end);
-        eval<0,0,0,0>(0, 0, buffers, fc, host_start, inum);
+        eval<0,0,0>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<0,0,0>(0, ovflag, buffers, fc, host_start, inum);
       }
     }
   }
@@ -169,11 +149,10 @@
 
 /* ---------------------------------------------------------------------- */
 
-template <int ONETYPE, int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, 
-	  class acc_t>
+template <int ONETYPE, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
 void PairEAMIntel::eval(const int offload, const int vflag,
-			IntelBuffers<flt_t,acc_t> *buffers,
-			const ForceConst<flt_t> &fc,
+                        IntelBuffers<flt_t,acc_t> *buffers,
+                        const ForceConst<flt_t> &fc,
                         const int astart, const int aend)
 {
   const int inum = aend - astart;
@@ -186,7 +165,10 @@
     nmax = atom->nmax;
     int edge = (nmax * sizeof(acc_t)) % INTEL_DATA_ALIGN;
     if (edge) nmax += (INTEL_DATA_ALIGN - edge) / sizeof(acc_t);
-    memory->create(rho,nmax*comm->nthreads,"pair:rho");
+    if (NEWTON_PAIR)
+      memory->create(rho,nmax*comm->nthreads,"pair:rho");
+    else
+      memory->create(rho,nmax,"pair:rho");
     memory->create(fp,nmax,"pair:fp");
     // Use single precision allocation for single/mixed mode
     // Keep double version for single and swap_eam
@@ -222,9 +204,17 @@
   const int ntypes = atom->ntypes + 1;
   const int eatom = this->eflag_atom;
 
+  flt_t * _noalias const ccachex = buffers->get_ccachex();
+  flt_t * _noalias const ccachey = buffers->get_ccachey();
+  flt_t * _noalias const ccachez = buffers->get_ccachez();
+  flt_t * _noalias const ccachew = buffers->get_ccachew();
+  int * _noalias const ccachei = buffers->get_ccachei();
+  int * _noalias const ccachej = buffers->get_ccachej();
+  const int ccache_stride = _ccache_stride;
+
   // Determine how much data to transfer
   int x_size, q_size, f_stride, ev_size, separate_flag;
-  IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
+  IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
                        buffers, offload, fix, separate_flag,
                        x_size, q_size, ev_size, f_stride);
 
@@ -252,123 +242,146 @@
                               f_stride, x, 0);
 
     acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
-    if (EVFLAG) {
-      oevdwl = (acc_t)0;
-      if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
-    }
+    if (EFLAG) oevdwl = (acc_t)0;
+    if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
 
     // loop over neighbors of my atoms
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) \
-      shared(fp_f, f_start,f_stride,nlocal,nall,minlocal)	\
-      reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
+    #pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
     #endif
     {
       int iifrom, iito, tid;
-      IP_PRE_omp_range_id_vec(iifrom, iito, tid, inum, nthreads, 
-			      INTEL_VECTOR_WIDTH);
+      IP_PRE_omp_range_id_vec(iifrom, iito, tid, inum, nthreads,
+                              INTEL_VECTOR_WIDTH);
       iifrom += astart;
       iito += astart;
 
-      FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
-      double * _noalias const trho = rho + tid*nmax;
-      if (NEWTON_PAIR)
-	memset(trho, 0, nall * sizeof(double));
-      else
-	memset(trho, 0, nlocal * sizeof(double));
+      int foff;
+      if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+      else foff = -minlocal;
+      FORCE_T * _noalias const f = f_start + foff;
+      if (NEWTON_PAIR) foff = tid * nmax;
+      else foff = 0;
+      double * _noalias const trho = rho + foff;
+      if (NEWTON_PAIR) {
+        memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+        memset(trho, 0, nall * sizeof(double));
+      }
+
+      const int toffs = tid * ccache_stride;
+      flt_t * _noalias const tdelx = ccachex + toffs;
+      flt_t * _noalias const tdely = ccachey + toffs;
+      flt_t * _noalias const tdelz = ccachez + toffs;
+      flt_t * _noalias const trsq = ccachew + toffs;
+      int * _noalias const tj = ccachei + toffs;
+      int * _noalias const tjtype = ccachej + toffs;
 
       flt_t oscale;
       int rhor_joff, frho_ioff;
       if (ONETYPE) {
         const int ptr_off=_onetype * ntypes + _onetype;
-	oscale = scale_f[ptr_off];
-	int rhor_ioff = istride * _onetype;
-	rhor_joff = rhor_ioff + _onetype * jstride;
-	frho_ioff = fstride * _onetype;
+        oscale = scale_f[ptr_off];
+        int rhor_ioff = istride * _onetype;
+        rhor_joff = rhor_ioff + _onetype * jstride;
+        frho_ioff = fstride * _onetype;
       }
       for (int i = iifrom; i < iito; ++i) {
         int itype, rhor_ioff;
-	if (!ONETYPE) {
+        if (!ONETYPE) {
           itype = x[i].w;
-	  rhor_ioff = istride * itype;
-	}
-	const int * _noalias const jlist = firstneigh + cnumneigh[i];
-	const int jnum = numneigh[i];
-
-	const flt_t xtmp = x[i].x;
-	const flt_t ytmp = x[i].y;
-	const flt_t ztmp = x[i].z;
-
-	acc_t rhoi = (acc_t)0.0;
-	#if defined(LMP_SIMD_COMPILER)
-	#pragma vector aligned
-        #pragma simd reduction(+:rhoi)
-	#endif
-	for (int jj = 0; jj < jnum; jj++) {
-          int j, jtype;
-	  j = jlist[jj] & NEIGHMASK;
+          rhor_ioff = istride * itype;
+        }
+        const int * _noalias const jlist = firstneigh + cnumneigh[i];
+        const int jnum = numneigh[i];
 
+        const flt_t xtmp = x[i].x;
+        const flt_t ytmp = x[i].y;
+        const flt_t ztmp = x[i].z;
+
+        acc_t rhoi = (acc_t)0.0;
+        int ej = 0;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma vector aligned
+        #pragma ivdep
+        #endif
+        for (int jj = 0; jj < jnum; jj++) {
+          const int j = jlist[jj] & NEIGHMASK;
           const flt_t delx = xtmp - x[j].x;
           const flt_t dely = ytmp - x[j].y;
           const flt_t delz = ztmp - x[j].z;
-	  const flt_t rsq = delx*delx + dely*dely + delz*delz;
+          const flt_t rsq = delx*delx + dely*dely + delz*delz;
+
+          if (rsq < fcutforcesq) {
+            trsq[ej]=rsq;
+            if (!ONETYPE) tjtype[ej]=x[j].w;
+            tj[ej]=jlist[jj];
+            ej++;
+          }
+        }
 
-	  if (rsq < fcutforcesq) {
-	    if (!ONETYPE) jtype = x[j].w;
-	    flt_t p = sqrt(rsq)*frdr + (flt_t)1.0;
-	    int m = static_cast<int> (p);
-	    m = MIN(m,nr-1);
-	    p -= m;
-	    p = MIN(p,(flt_t)1.0);
-	    if (!ONETYPE)
-	      rhor_joff = rhor_ioff + jtype * jstride;
-	    const int joff = rhor_joff + m;
-	    flt_t ra;
-	    ra = ((rhor_spline_e[joff].a*p + rhor_spline_e[joff].b) * p +
-		  rhor_spline_e[joff].c) * p + rhor_spline_e[joff].d;
-	    rhoi += ra;
-	    if (NEWTON_PAIR || j < nlocal) {
-	      if (!ONETYPE) {
-		const int ioff = jtype * istride + itype * jstride + m;
-		ra = ((rhor_spline_e[ioff].a*p + rhor_spline_e[ioff].b)*p +
-                      rhor_spline_e[ioff].c) * p + rhor_spline_e[ioff].d;
-	      }
-	      trho[j] += ra;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma vector aligned
+        #pragma simd reduction(+:rhoi)
+        #endif
+        for (int jj = 0; jj < ej; jj++) {
+          int jtype;
+          const int j = tj[jj] & NEIGHMASK;
+          if (!ONETYPE) jtype = tjtype[jj];
+          const flt_t rsq = trsq[jj];
+          flt_t p = sqrt(rsq)*frdr + (flt_t)1.0;
+          int m = static_cast<int> (p);
+          m = MIN(m,nr-1);
+          p -= m;
+          p = MIN(p,(flt_t)1.0);
+          if (!ONETYPE)
+            rhor_joff = rhor_ioff + jtype * jstride;
+          const int joff = rhor_joff + m;
+          flt_t ra;
+          ra = ((rhor_spline_e[joff].a*p + rhor_spline_e[joff].b) * p +
+                rhor_spline_e[joff].c) * p + rhor_spline_e[joff].d;
+          rhoi += ra;
+          if (NEWTON_PAIR) {
+            if (!ONETYPE) {
+              const int ioff = jtype * istride + itype * jstride + m;
+              ra = ((rhor_spline_e[ioff].a*p + rhor_spline_e[ioff].b)*p +
+                    rhor_spline_e[ioff].c) * p + rhor_spline_e[ioff].d;
             }
+            trho[j] += ra;
           }
         } // for jj
-	trho[i] += rhoi;
+        if (NEWTON_PAIR)
+          trho[i] += rhoi;
+        else
+          trho[i] = rhoi;
       } // for i
 
       #if defined(_OPENMP)
-      if (nthreads > 1) {
+      if (NEWTON_PAIR && nthreads > 1) {
         #pragma omp barrier
-        if (tid == 0) {  
-          int rcount;
-	  if (NEWTON_PAIR) rcount = nall;
-	  else rcount = nlocal;
-	  if (nthreads == 2) {
+        if (tid == 0) {
+          const int rcount = nall;
+          if (nthreads == 2) {
             double *trho2 = rho + nmax;
-	    #pragma vector aligned
+            #pragma vector aligned
             #pragma simd
-	    for (int n = 0; n < rcount; n++)
-	      rho[n] += trho2[n];
+            for (int n = 0; n < rcount; n++)
+              rho[n] += trho2[n];
           } else if (nthreads == 4) {
             double *trho2 = rho + nmax;
-	    double *trho3 = trho2 + nmax;
-	    double *trho4 = trho3 + nmax;
-	    #pragma vector aligned
-	    #pragma simd
-	    for (int n = 0; n < rcount; n++)
-	      rho[n] += trho2[n] + trho3[n] + trho4[n];
+            double *trho3 = trho2 + nmax;
+            double *trho4 = trho3 + nmax;
+            #pragma vector aligned
+            #pragma simd
+            for (int n = 0; n < rcount; n++)
+              rho[n] += trho2[n] + trho3[n] + trho4[n];
           } else {
-	    double *trhon = rho + nmax;
-	    for (int t = 1; t < nthreads; t++) {
-  	      #pragma vector aligned
-	      #pragma simd
-	      for (int n = 0; n < rcount; n++)
-	        rho[n] += trhon[n];
-	      trhon += nmax;
+            double *trhon = rho + nmax;
+            for (int t = 1; t < nthreads; t++) {
+              #pragma vector aligned
+              #pragma simd
+              for (int n = 0; n < rcount; n++)
+                rho[n] += trhon[n];
+              trhon += nmax;
             }
           }
         }
@@ -398,32 +411,32 @@
       #pragma simd reduction(+:tevdwl)
       #endif
       for (int i = iifrom; i < iito; ++i) {
-	int itype;
-	if (!ONETYPE) itype = x[i].w;
-	flt_t p = rho[i]*frdrho + (flt_t)1.0;
-	int m = static_cast<int> (p);
-	m = MAX(1,MIN(m,nrho-1));
-	p -= m;
-	p = MIN(p,(flt_t)1.0);
-	if (!ONETYPE) frho_ioff = itype * fstride;
-	const int ioff = frho_ioff + m;
-	fp_f[i] = (frho_spline_f[ioff].a*p + frho_spline_f[ioff].b)*p + 
-	  frho_spline_f[ioff].c;
-	if (EFLAG) {
-	  flt_t phi = ((frho_spline_e[ioff].a*p + frho_spline_e[ioff].b)*p + 
-		       frho_spline_e[ioff].c)*p + frho_spline_e[ioff].d;
-	  if (rho[i] > frhomax) phi += fp_f[i] * (rho[i]-frhomax);
-	  if (!ONETYPE) {
-	    const int ptr_off=itype*ntypes + itype;
-	    oscale = scale_f[ptr_off];
-	  }
-	  phi *= oscale;
-	  tevdwl += phi;
-	  if (eatom) f[i].w += phi;
-	}
+        int itype;
+        if (!ONETYPE) itype = x[i].w;
+        flt_t p = rho[i]*frdrho + (flt_t)1.0;
+        int m = static_cast<int> (p);
+        m = MAX(1,MIN(m,nrho-1));
+        p -= m;
+        p = MIN(p,(flt_t)1.0);
+        if (!ONETYPE) frho_ioff = itype * fstride;
+        const int ioff = frho_ioff + m;
+        fp_f[i] = (frho_spline_f[ioff].a*p + frho_spline_f[ioff].b)*p +
+          frho_spline_f[ioff].c;
+        if (EFLAG) {
+          flt_t phi = ((frho_spline_e[ioff].a*p + frho_spline_e[ioff].b)*p +
+                       frho_spline_e[ioff].c)*p + frho_spline_e[ioff].d;
+          if (rho[i] > frhomax) phi += fp_f[i] * (rho[i]-frhomax);
+          if (!ONETYPE) {
+            const int ptr_off=itype*ntypes + itype;
+            oscale = scale_f[ptr_off];
+          }
+          phi *= oscale;
+          tevdwl += phi;
+          if (eatom) f[i].w += phi;
+        }
       }
       if (EFLAG) oevdwl += tevdwl;
-      
+
 
       // communicate derivative of embedding function
 
@@ -431,11 +444,10 @@
       #pragma omp barrier
       #endif
 
-      if (tid == 0) {
+      if (tid == 0)
         comm->forward_comm_pair(this);
-	memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
-      } else
-	memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+      if (NEWTON_PAIR)
+        memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
 
       #if defined(_OPENMP)
       #pragma omp barrier
@@ -446,140 +458,158 @@
 
       for (int i = iifrom; i < iito; ++i) {
         int itype, rhor_ioff;
-	const flt_t * _noalias scale_fi;
-	if (!ONETYPE) {
-	  itype = x[i].w;
-	  rhor_ioff = istride * itype;
-	  scale_fi = scale_f + itype*ntypes;
-	}
-	const int * _noalias const jlist = firstneigh + cnumneigh[i];
-	const int jnum = numneigh[i];
-
-	acc_t fxtmp, fytmp, fztmp, fwtmp;
-	acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
-
-	const flt_t xtmp = x[i].x;
-	const flt_t ytmp = x[i].y;
-	const flt_t ztmp = x[i].z;
-	fxtmp = fytmp = fztmp = (acc_t)0;
-	if (EVFLAG) {
-          if (EFLAG) fwtmp = sevdwl = (acc_t)0;
-          if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
+        const flt_t * _noalias scale_fi;
+        if (!ONETYPE) {
+          itype = x[i].w;
+          rhor_ioff = istride * itype;
+          scale_fi = scale_f + itype*ntypes;
         }
+        const int * _noalias const jlist = firstneigh + cnumneigh[i];
+        const int jnum = numneigh[i];
 
-	#if defined(LMP_SIMD_COMPILER)
-	#pragma vector aligned
-	#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl,	\
-	                         sv0, sv1, sv2, sv3, sv4, sv5)
-	#endif
-	for (int jj = 0; jj < jnum; jj++) {
-          int j, jtype;
-	  j = jlist[jj] & NEIGHMASK;
+        acc_t fxtmp, fytmp, fztmp, fwtmp;
+        acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
 
+        const flt_t xtmp = x[i].x;
+        const flt_t ytmp = x[i].y;
+        const flt_t ztmp = x[i].z;
+        fxtmp = fytmp = fztmp = (acc_t)0;
+        if (EFLAG) fwtmp = sevdwl = (acc_t)0;
+        if (NEWTON_PAIR == 0)
+          if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
+
+        int ej = 0;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma vector aligned
+        #pragma ivdep
+        #endif
+        for (int jj = 0; jj < jnum; jj++) {
+          const int j = jlist[jj] & NEIGHMASK;
           const flt_t delx = xtmp - x[j].x;
           const flt_t dely = ytmp - x[j].y;
           const flt_t delz = ztmp - x[j].z;
-	  const flt_t rsq = delx*delx + dely*dely + delz*delz;
-
+          const flt_t rsq = delx*delx + dely*dely + delz*delz;
 
-	  if (rsq < fcutforcesq) {
-	    if (!ONETYPE) jtype = x[j].w;
-	    const flt_t r = sqrt(rsq);
-	    flt_t p = r*frdr + (flt_t)1.0;
-	    int m = static_cast<int> (p);
-	    m = MIN(m,nr-1);
-	    p -= m;
-	    p = MIN(p,(flt_t)1.0);
-	    if (!ONETYPE)
-	      rhor_joff = rhor_ioff + jtype * jstride;
-	    const int joff = rhor_joff + m;
-	    const flt_t rhojp = (rhor_spline_f[joff].a*p + 
-                                 rhor_spline_f[joff].b)*p + 
-	                        rhor_spline_f[joff].c;
-	    flt_t rhoip;
-	    if (!ONETYPE) {
-	      const int ioff = jtype * istride + itype * jstride + m;
-	      rhoip = (rhor_spline_f[ioff].a*p + rhor_spline_f[ioff].b)*p + 
-		      rhor_spline_f[ioff].c;
-	    } else
-	      rhoip = rhojp;
-	    const flt_t z2p = (z2r_spline_t[joff].a*p + 
-                               z2r_spline_t[joff].b)*p + 
-                              z2r_spline_t[joff].c;
-	    const flt_t z2 = ((z2r_spline_t[joff].d*p + 
-			       z2r_spline_t[joff].e)*p + 
-			      z2r_spline_t[joff].f)*p + 
-	                     z2r_spline_t[joff].g;
-
-	    const flt_t recip = (flt_t)1.0/r;
-	    const flt_t phi = z2*recip;
-	    const flt_t phip = z2p*recip - phi*recip;
-	    const flt_t psip = fp_f[i]*rhojp + fp_f[j]*rhoip + phip;
-	    if (!ONETYPE)
-	      oscale = scale_fi[jtype];
-	    const flt_t fpair = -oscale*psip*recip;
-
-	    fxtmp += delx*fpair;
-	    fytmp += dely*fpair;
-	    fztmp += delz*fpair;
-	    if (NEWTON_PAIR || j < nlocal) {
-              f[j].x -= delx*fpair;
-	      f[j].y -= dely*fpair;
-	      f[j].z -= delz*fpair;
-            }
+          if (rsq < fcutforcesq) {
+            trsq[ej]=rsq;
+            tdelx[ej]=delx;
+            tdely[ej]=dely;
+            tdelz[ej]=delz;
+            if (!ONETYPE) tjtype[ej]=x[j].w;
+            tj[ej]=jlist[jj];
+            ej++;
+          }
+        }
 
-	    if (EVFLAG) {
-              flt_t ev_pre = (flt_t)0;
-              if (NEWTON_PAIR || i<nlocal)
-	        ev_pre += (flt_t)0.5;
-              if (NEWTON_PAIR || j<nlocal)
-	        ev_pre += (flt_t)0.5;
-
-	      if (EFLAG) {
-                const flt_t evdwl = oscale*phi;
-                sevdwl += ev_pre * evdwl;
-		if (eatom) {
-                  if (NEWTON_PAIR || i < nlocal)
-		    fwtmp += (flt_t)0.5 * evdwl;
-		  if (NEWTON_PAIR || j < nlocal)
-		    f[j].w += (flt_t)0.5 * evdwl;
-                }
-              }
-              IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair,
-	                           delx, dely, delz);
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma vector aligned
+        #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
+                                 sv0, sv1, sv2, sv3, sv4, sv5)
+        #endif
+        for (int jj = 0; jj < ej; jj++) {
+          int jtype;
+          const int j = tj[jj] & NEIGHMASK;
+          if (!ONETYPE) jtype = tjtype[jj];
+          const flt_t rsq = trsq[jj];
+          const flt_t r = sqrt(rsq);
+          flt_t p = r*frdr + (flt_t)1.0;
+          int m = static_cast<int> (p);
+          m = MIN(m,nr-1);
+          p -= m;
+          p = MIN(p,(flt_t)1.0);
+          if (!ONETYPE)
+            rhor_joff = rhor_ioff + jtype * jstride;
+          const int joff = rhor_joff + m;
+          const flt_t rhojp = (rhor_spline_f[joff].a*p +
+                               rhor_spline_f[joff].b)*p +
+            rhor_spline_f[joff].c;
+          flt_t rhoip;
+          if (!ONETYPE) {
+            const int ioff = jtype * istride + itype * jstride + m;
+            rhoip = (rhor_spline_f[ioff].a*p + rhor_spline_f[ioff].b)*p +
+              rhor_spline_f[ioff].c;
+          } else
+            rhoip = rhojp;
+          const flt_t z2p = (z2r_spline_t[joff].a*p +
+                             z2r_spline_t[joff].b)*p +
+            z2r_spline_t[joff].c;
+          const flt_t z2 = ((z2r_spline_t[joff].d*p +
+                             z2r_spline_t[joff].e)*p +
+                            z2r_spline_t[joff].f)*p +
+            z2r_spline_t[joff].g;
+
+          const flt_t recip = (flt_t)1.0/r;
+          const flt_t phi = z2*recip;
+          const flt_t phip = z2p*recip - phi*recip;
+          const flt_t psip = fp_f[i]*rhojp + fp_f[j]*rhoip + phip;
+          if (!ONETYPE)
+            oscale = scale_fi[jtype];
+          const flt_t fpair = -oscale*psip*recip;
+
+          const flt_t fpx = fpair * tdelx[jj];
+          fxtmp += fpx;
+          if (NEWTON_PAIR) f[j].x -= fpx;
+          const flt_t fpy = fpair * tdely[jj];
+          fytmp += fpy;
+          if (NEWTON_PAIR) f[j].y -= fpy;
+          const flt_t fpz = fpair * tdelz[jj];
+          fztmp += fpz;
+          if (NEWTON_PAIR) f[j].z -= fpz;
+
+          if (EFLAG) {
+            const flt_t evdwl = oscale*phi;
+            sevdwl += evdwl;
+            if (eatom) {
+              fwtmp += (flt_t)0.5 * evdwl;
+              if (NEWTON_PAIR)
+                f[j].w += (flt_t)0.5 * evdwl;
             }
-          } // if rsq
+          }
+          if (NEWTON_PAIR == 0)
+            IP_PRE_ev_tally_nborv(vflag, tdelx[jj], tdely[jj], tdelz[jj],
+                                  fpx, fpy, fpz);
         } // for jj
-        f[i].x += fxtmp;
-        f[i].y += fytmp;
-        f[i].z += fztmp;
+        if (NEWTON_PAIR) {
+          f[i].x += fxtmp;
+          f[i].y += fytmp;
+          f[i].z += fztmp;
+        } else {
+          f[i].x = fxtmp;
+          f[i].y = fytmp;
+          f[i].z = fztmp;
+          sevdwl *= (acc_t)0.5;
+        }
 
-        IP_PRE_ev_tally_atom(EVFLAG, EFLAG, vflag, f, fwtmp);
+        IP_PRE_ev_tally_atom(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
       } // for i
 
-      if (vflag == 2) {
-        #if defined(_OPENMP)
-        #pragma omp barrier
-        #endif
-        IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG,  EFLAG, vflag, eatom, nall,
-			       nlocal, minlocal, nthreads, f_start, f_stride,
-			       x, offload);
-      }
-
+      IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+                              f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+                              ov4, ov5);
     } /// omp
-    if (EVFLAG) {
-      if (EFLAG) {
-        ev_global[0] = oevdwl;
-        ev_global[1] = (acc_t)0.0;
-      }
-      if (vflag) {
-        ev_global[2] = ov0;
-        ev_global[3] = ov1;
-        ev_global[4] = ov2;
-        ev_global[5] = ov3;
-        ev_global[6] = ov4;
-        ev_global[7] = ov5;
-      }
+
+    IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+                        ov0, ov1, ov2, ov3, ov4, ov5);
+
+    if (EFLAG) {
+      ev_global[0] = oevdwl;
+      ev_global[1] = (acc_t)0.0;
+    }
+    if (vflag) {
+      if (NEWTON_PAIR == 0) {
+        ov0 *= (acc_t)0.5;
+        ov1 *= (acc_t)0.5;
+        ov2 *= (acc_t)0.5;
+        ov3 *= (acc_t)0.5;
+        ov4 *= (acc_t)0.5;
+        ov5 *= (acc_t)0.5;
+      }
+      ev_global[2] = ov0;
+      ev_global[3] = ov1;
+      ev_global[4] = ov2;
+      ev_global[5] = ov3;
+      ev_global[6] = ov4;
+      ev_global[7] = ov5;
     }
     #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
     *timer_compute = MIC_Wtime() - *timer_compute;
@@ -591,7 +621,7 @@
   else
     fix->stop_watch(TIME_HOST_PAIR);
 
-  if (EVFLAG)
+  if (EFLAG || vflag)
     fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
   else
     fix->add_result_array(f_start, 0, offload);
@@ -604,6 +634,10 @@
 void PairEAMIntel::init_style()
 {
   PairEAM::init_style();
+  if (force->newton_pair == 0) {
+    neighbor->requests[neighbor->nrequest-1]->half = 0;
+    neighbor->requests[neighbor->nrequest-1]->full = 1;
+  }
   neighbor->requests[neighbor->nrequest-1]->intel = 1;
 
   int ifix = modify->find_fix("package_intel");
@@ -631,8 +665,15 @@
 
 template <class flt_t, class acc_t>
 void PairEAMIntel::pack_force_const(ForceConst<flt_t> &fc,
-				    IntelBuffers<flt_t,acc_t> *buffers)
+                                    IntelBuffers<flt_t,acc_t> *buffers)
 {
+  int off_ccache = 0;
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_cop >= 0) off_ccache = 1;
+  #endif
+  buffers->grow_ccache(off_ccache, comm->nthreads, 1);
+  _ccache_stride = buffers->ccache_stride();
+
   int tp1 = atom->ntypes + 1;
   fc.set_ntypes(tp1,nr,nrho,memory,_cop);
   buffers->set_ntypes(tp1);
@@ -643,14 +684,14 @@
   for (int i = 1; i <= atom->ntypes; i++) {
     for (int j = i; j <= atom->ntypes; j++) {
       if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
-	cut = init_one(i,j);
-	cutneigh = cut + neighbor->skin;
-	cutsq[i][j] = cutsq[j][i] = cut*cut;
-	cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
+        cut = init_one(i,j);
+        cutneigh = cut + neighbor->skin;
+        cutsq[i][j] = cutsq[j][i] = cut*cut;
+        cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
       }
     }
   }
-  
+
   _onetype=-1;
   double oldscale=-1;
   for (int i = 1; i < tp1; i++) {
@@ -668,32 +709,32 @@
     for (int j = 1; j < tp1; j++) {
       fc.scale_f[i][j] = scale[i][j];
       if (type2rhor[i][j] >= 0) {
-	const int joff = ioff + j * fc.rhor_jstride();
-	for (int k = 0; k < nr + 1; k++) {
-	  if (type2rhor[j][i] != type2rhor[i][j])
-	    _onetype = 0;
+        const int joff = ioff + j * fc.rhor_jstride();
+        for (int k = 0; k < nr + 1; k++) {
+          if (type2rhor[j][i] != type2rhor[i][j])
+            _onetype = 0;
           else if (_onetype < 0)
-	    _onetype = i;
+            _onetype = i;
           if (oldscale < 0)
             oldscale = scale[i][j];
           else
-	    if (oldscale != scale[i][j])
-	      _onetype = 0;
-	  fc.rhor_spline_f[joff + k].a=rhor_spline[type2rhor[j][i]][k][0];
-	  fc.rhor_spline_f[joff + k].b=rhor_spline[type2rhor[j][i]][k][1];
-	  fc.rhor_spline_f[joff + k].c=rhor_spline[type2rhor[j][i]][k][2];
-	  fc.rhor_spline_e[joff + k].a=rhor_spline[type2rhor[j][i]][k][3];
-	  fc.rhor_spline_e[joff + k].b=rhor_spline[type2rhor[j][i]][k][4];
-	  fc.rhor_spline_e[joff + k].c=rhor_spline[type2rhor[j][i]][k][5];
-	  fc.rhor_spline_e[joff + k].d=rhor_spline[type2rhor[j][i]][k][6];
-	  fc.z2r_spline_t[joff + k].a=z2r_spline[type2rhor[j][i]][k][0];
-	  fc.z2r_spline_t[joff + k].b=z2r_spline[type2rhor[j][i]][k][1];
-	  fc.z2r_spline_t[joff + k].c=z2r_spline[type2rhor[j][i]][k][2];
-	  fc.z2r_spline_t[joff + k].d=z2r_spline[type2rhor[j][i]][k][3];
-	  fc.z2r_spline_t[joff + k].e=z2r_spline[type2rhor[j][i]][k][4];
-	  fc.z2r_spline_t[joff + k].f=z2r_spline[type2rhor[j][i]][k][5];
-	  fc.z2r_spline_t[joff + k].g=z2r_spline[type2rhor[j][i]][k][6];
-	}
+            if (oldscale != scale[i][j])
+              _onetype = 0;
+          fc.rhor_spline_f[joff + k].a=rhor_spline[type2rhor[j][i]][k][0];
+          fc.rhor_spline_f[joff + k].b=rhor_spline[type2rhor[j][i]][k][1];
+          fc.rhor_spline_f[joff + k].c=rhor_spline[type2rhor[j][i]][k][2];
+          fc.rhor_spline_e[joff + k].a=rhor_spline[type2rhor[j][i]][k][3];
+          fc.rhor_spline_e[joff + k].b=rhor_spline[type2rhor[j][i]][k][4];
+          fc.rhor_spline_e[joff + k].c=rhor_spline[type2rhor[j][i]][k][5];
+          fc.rhor_spline_e[joff + k].d=rhor_spline[type2rhor[j][i]][k][6];
+          fc.z2r_spline_t[joff + k].a=z2r_spline[type2rhor[j][i]][k][0];
+          fc.z2r_spline_t[joff + k].b=z2r_spline[type2rhor[j][i]][k][1];
+          fc.z2r_spline_t[joff + k].c=z2r_spline[type2rhor[j][i]][k][2];
+          fc.z2r_spline_t[joff + k].d=z2r_spline[type2rhor[j][i]][k][3];
+          fc.z2r_spline_t[joff + k].e=z2r_spline[type2rhor[j][i]][k][4];
+          fc.z2r_spline_t[joff + k].f=z2r_spline[type2rhor[j][i]][k][5];
+          fc.z2r_spline_t[joff + k].g=z2r_spline[type2rhor[j][i]][k][6];
+        }
       }
     }
   }
@@ -704,9 +745,9 @@
 
 template <class flt_t>
 void PairEAMIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
-						 const int nr, const int nrho,
-						 Memory *memory,
-						 const int cop) {
+                                                 const int nr, const int nrho,
+                                                 Memory *memory,
+                                                 const int cop) {
   if (ntypes != _ntypes || nr > _nr || nrho > _nrho) {
     if (_ntypes > 0) {
       _memory->destroy(rhor_spline_f);
@@ -739,7 +780,7 @@
 /* ---------------------------------------------------------------------- */
 
 int PairEAMIntel::pack_forward_comm(int n, int *list, double *buf,
-				    int pbc_flag, int *pbc)
+                                    int pbc_flag, int *pbc)
 {
   if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
     return pack_forward_comm(n, list, buf, fp);
@@ -761,7 +802,7 @@
 
 template<class flt_t>
 int PairEAMIntel::pack_forward_comm(int n, int *list, double *buf,
-				    flt_t *fp_f)
+                                    flt_t *fp_f)
 {
   int i,j,m;
 
@@ -776,8 +817,8 @@
 /* ---------------------------------------------------------------------- */
 
 template<class flt_t>
-void PairEAMIntel::unpack_forward_comm(int n, int first, double *buf, 
-				       flt_t *fp_f)
+void PairEAMIntel::unpack_forward_comm(int n, int first, double *buf,
+                                       flt_t *fp_f)
 {
   int i,m,last;
 
diff -Naur lammps-19May17/src/USER-INTEL/pair_eam_intel.h lammps-20Jun17/src/USER-INTEL/pair_eam_intel.h
--- lammps-19May17/src/USER-INTEL/pair_eam_intel.h	2017-01-09 13:30:12.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/pair_eam_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -41,7 +41,7 @@
  protected:
 
   FixIntel *fix;
-  int _cop, _onetype;
+  int _cop, _onetype, _ccache_stride;
   float *fp_float;
 
   template <class flt_t>
@@ -53,8 +53,8 @@
   template <class flt_t, class acc_t>
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
-  template <int ONETYPE, int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, 
-	    class acc_t>
+  template <int ONETYPE, int EFLAG, int NEWTON_PAIR, class flt_t,
+            class acc_t>
   void eval(const int offload, const int vflag,
             IntelBuffers<flt_t,acc_t> * buffers,
             const ForceConst<flt_t> &fc, const int astart, const int aend);
@@ -79,8 +79,8 @@
     ForceConst() : _ntypes(0), _nr(0)  {}
     ~ForceConst() { set_ntypes(0, 0, 0, NULL, _cop); }
 
-    void set_ntypes(const int ntypes, const int nr, const int nrho, 
-		    Memory *memory, const int cop);
+    void set_ntypes(const int ntypes, const int nr, const int nrho,
+                    Memory *memory, const int cop);
     inline int rhor_jstride() const { return _nr; }
     inline int rhor_istride() const { return _nr * _ntypes; }
     inline int frho_stride() const { return _nrho; }
diff -Naur lammps-19May17/src/USER-INTEL/pair_gayberne_intel.cpp lammps-20Jun17/src/USER-INTEL/pair_gayberne_intel.cpp
--- lammps-19May17/src/USER-INTEL/pair_gayberne_intel.cpp	2016-03-21 18:15:54.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/pair_gayberne_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -88,23 +88,27 @@
     const AtomVecEllipsoid::Bonus * const bonus = avec->bonus;
     const int * const ellipsoid = atom->ellipsoid;
     QUAT_T * _noalias const quat = buffers->get_quat();
+
+    int packthreads;
+    if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+    else packthreads = 1;
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+    #pragma omp parallel if(packthreads > 1)
     #endif
     {
       int ifrom, ito, tid;
-      IP_PRE_omp_range_id_align(ifrom, ito, tid, nall, nthreads,
-				sizeof(ATOM_T));
+      IP_PRE_omp_range_id_align(ifrom, ito, tid, nall, packthreads,
+                                sizeof(ATOM_T));
       if (ago != 0) buffers->thr_pack(ifrom,ito,ago);
 
       for (int i = ifrom; i < ito; i++) {
-	int qi = ellipsoid[i];
-	if (qi > -1) {
-	  quat[i].w = bonus[qi].quat[0];
-	  quat[i].i = bonus[qi].quat[1];
-	  quat[i].j = bonus[qi].quat[2];
-	  quat[i].k = bonus[qi].quat[3];
-	}
+        int qi = ellipsoid[i];
+        if (qi > -1) {
+          quat[i].w = bonus[qi].quat[0];
+          quat[i].i = bonus[qi].quat[1];
+          quat[i].j = bonus[qi].quat[2];
+          quat[i].k = bonus[qi].quat[3];
+        }
       }
     }
     quat[nall].w = (flt_t)1.0;
@@ -114,39 +118,29 @@
     fix->stop_watch(TIME_PACK);
   }
 
-  if (evflag || vflag_fdotr) {
-    int ovflag = 0;
-    if (vflag_fdotr) ovflag = 2;
-    else if (vflag) ovflag = 1;
-    if (eflag) {
-      if (force->newton_pair) {
-        eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
-        eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
-      } else {
-        eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
-        eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
-      }
+  int ovflag = 0;
+  if (vflag_fdotr) ovflag = 2;
+  else if (vflag) ovflag = 1;
+  if (eflag) {
+    if (force->newton_pair) {
+      eval<1,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,1>(0, ovflag, buffers, fc, host_start, inum);
     } else {
-      if (force->newton_pair) {
-        eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
-        eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
-      } else {
-        eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
-        eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
-      }
+      eval<1,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,0>(0, ovflag, buffers, fc, host_start, inum);
     }
   } else {
     if (force->newton_pair) {
-      eval<0,0,1>(1, 0, buffers, fc, 0, offload_end);
-      eval<0,0,1>(0, 0, buffers, fc, host_start, inum);
+      eval<0,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,1>(0, ovflag, buffers, fc, host_start, inum);
     } else {
-      eval<0,0,0>(1, 0, buffers, fc, 0, offload_end);
-      eval<0,0,0>(0, 0, buffers, fc, host_start, inum);
+      eval<0,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,0>(0, ovflag, buffers, fc, host_start, inum);
     }
   }
 }
 
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
 void PairGayBerneIntel::eval(const int offload, const int vflag,
                              IntelBuffers<flt_t,acc_t> *buffers,
                              const ForceConst<flt_t> &fc,
@@ -167,66 +161,65 @@
   if (fix->separate_buffers()) {
     fix->start_watch(TIME_PACK);
     if (offload) {
-      #pragma omp parallel default(none) \
-	shared(buffers,nlocal,nall,bonus,ellipsoid)
+      #pragma omp parallel
       {
         int ifrom, ito, tid;
-	int nthreads = comm->nthreads;
-	IP_PRE_omp_range_id_align(ifrom, ito, tid, nlocal,
-				  nthreads, sizeof(ATOM_T));
-	if (ago != 0) buffers->thr_pack_cop(ifrom, ito, 0);
-	for (int i = ifrom; i < ito; i++) {
-	  int qi = ellipsoid[i];
-	  if (qi > -1) {
-	    quat[i].w = bonus[qi].quat[0];
-	    quat[i].i = bonus[qi].quat[1];
-	    quat[i].j = bonus[qi].quat[2];
-	    quat[i].k = bonus[qi].quat[3];
-	  }
-	}
-	int nghost = nall - nlocal;
-	if (nghost) {
-	  IP_PRE_omp_range_align(ifrom, ito, tid, nall - nlocal,
-				 nthreads, sizeof(ATOM_T));
-	  int offset = 0;
-	  ifrom += nlocal;
-	  ito += nlocal;
-	  if (ago != 0) {
-	    offset = fix->offload_min_ghost() - nlocal;
-	    buffers->thr_pack_cop(ifrom, ito, offset, ago == 1);
-	  }
-	  for (int i = ifrom; i < ito; i++) {
-	    int qi = ellipsoid[i + offset];
-	    if (qi > -1) {
-	      quat[i].w = bonus[qi].quat[0];
-	      quat[i].i = bonus[qi].quat[1];
-	      quat[i].j = bonus[qi].quat[2];
-	      quat[i].k = bonus[qi].quat[3];
-	    }
-	  }
-	}
+        int nthreads = comm->nthreads;
+        IP_PRE_omp_range_id_align(ifrom, ito, tid, nlocal,
+                                  nthreads, sizeof(ATOM_T));
+        if (ago != 0) buffers->thr_pack_cop(ifrom, ito, 0);
+        for (int i = ifrom; i < ito; i++) {
+          int qi = ellipsoid[i];
+          if (qi > -1) {
+            quat[i].w = bonus[qi].quat[0];
+            quat[i].i = bonus[qi].quat[1];
+            quat[i].j = bonus[qi].quat[2];
+            quat[i].k = bonus[qi].quat[3];
+          }
+        }
+        int nghost = nall - nlocal;
+        if (nghost) {
+          IP_PRE_omp_range_align(ifrom, ito, tid, nall - nlocal,
+                                 nthreads, sizeof(ATOM_T));
+          int offset = 0;
+          ifrom += nlocal;
+          ito += nlocal;
+          if (ago != 0) {
+            offset = fix->offload_min_ghost() - nlocal;
+            buffers->thr_pack_cop(ifrom, ito, offset, ago == 1);
+          }
+          for (int i = ifrom; i < ito; i++) {
+            int qi = ellipsoid[i + offset];
+            if (qi > -1) {
+              quat[i].w = bonus[qi].quat[0];
+              quat[i].i = bonus[qi].quat[1];
+              quat[i].j = bonus[qi].quat[2];
+              quat[i].k = bonus[qi].quat[3];
+            }
+          }
+        }
       }
     } else {
       if (ago != 0) buffers->thr_pack_host(fix->host_min_local(), nlocal, 0);
       for (int i = fix->host_min_local(); i < nlocal; i++) {
-	int qi = ellipsoid[i];
-	if (qi > -1) {
-	  quat[i].w = bonus[qi].quat[0];
-	  quat[i].i = bonus[qi].quat[1];
-	  quat[i].j = bonus[qi].quat[2];
-	  quat[i].k = bonus[qi].quat[3];
-	}
+        int qi = ellipsoid[i];
+        if (qi > -1) {
+          quat[i].w = bonus[qi].quat[0];
+          quat[i].i = bonus[qi].quat[1];
+          quat[i].j = bonus[qi].quat[2];
+          quat[i].k = bonus[qi].quat[3];
+        }
       }
       int offset = fix->host_min_ghost() - nlocal;
       if (ago != 0) buffers->thr_pack_host(nlocal, nall, offset);
       for (int i = nlocal; i < nall; i++) {
-	int qi = ellipsoid[i + offset];
-	if (qi > -1) {
-	  quat[i].w = bonus[qi].quat[0];
-	  quat[i].i = bonus[qi].quat[1];
-	  quat[i].j = bonus[qi].quat[2];
-	  quat[i].k = bonus[qi].quat[3];
-	}
+        int qi = ellipsoid[i + offset];
+        if (qi > -1) {
+          quat[i].w = bonus[qi].quat[0];
+          quat[i].i = bonus[qi].quat[1];
+          quat[i].j = bonus[qi].quat[2];
+          quat[i].k = bonus[qi].quat[3];
+        }
       }
     }
     fix->stop_watch(TIME_PACK);
@@ -258,9 +251,9 @@
 
   // Determine how much data to transfer
   int x_size, q_size, f_stride, ev_size, separate_flag;
-  IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
-		       buffers, offload, fix, separate_flag,
-		       x_size, q_size, ev_size, f_stride);
+  IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+                       buffers, offload, fix, separate_flag,
+                       x_size, q_size, ev_size, f_stride);
 
   int tc;
   FORCE_T * _noalias f_start;
@@ -310,30 +303,31 @@
     #ifdef _LMP_INTEL_OFFLOAD
     if (separate_flag) {
       if (separate_flag < 3) {
-	int all_local = nlocal;
-	int ghost_min = overflow[LMP_GHOST_MIN];
-	nlocal = overflow[LMP_LOCAL_MAX] + 1;
-	int nghost = overflow[LMP_GHOST_MAX] + 1 - ghost_min;
-	if (nghost < 0) nghost = 0;
-	nall = nlocal + nghost;
-	separate_flag--;
-	int flength;
-	if (NEWTON_PAIR) flength = nall;
-	else flength = nlocal;
-	IP_PRE_get_stride(f_stride, flength, sizeof(FORCE_T),
-			     separate_flag);
-	if (nghost) {
-	  if (nlocal < all_local || ghost_min > all_local) {
-	    memmove(x + nlocal, x + ghost_min,
-		    (nall - nlocal) * sizeof(ATOM_T));
-	    memmove(quat + nlocal, quat + ghost_min,
-		    (nall - nlocal) * sizeof(QUAT_T));
-	  }
-	}
+        int all_local = nlocal;
+        int ghost_min = overflow[LMP_GHOST_MIN];
+        nlocal = overflow[LMP_LOCAL_MAX] + 1;
+        int nghost = overflow[LMP_GHOST_MAX] + 1 - ghost_min;
+        if (nghost < 0) nghost = 0;
+        nall = nlocal + nghost;
+        separate_flag--;
+        int flength;
+        if (NEWTON_PAIR) flength = nall;
+        else flength = nlocal;
+        IP_PRE_get_stride(f_stride, flength, sizeof(FORCE_T),
+                             separate_flag);
+        if (nghost) {
+          if (nlocal < all_local || ghost_min > all_local) {
+            memmove(x + nlocal, x + ghost_min,
+                    (nall - nlocal) * sizeof(ATOM_T));
+            memmove(quat + nlocal, quat + ghost_min,
+                    (nall - nlocal) * sizeof(QUAT_T));
+          }
+        }
       }
       x[nall].x = (flt_t)INTEL_BIGP;
       x[nall].y = (flt_t)INTEL_BIGP;
       x[nall].z = (flt_t)INTEL_BIGP;
+      x[nall].w = 1;
       quat[nall].w = (flt_t)1.0;
       quat[nall].i = (flt_t)0.0;
       quat[nall].j = (flt_t)0.0;
@@ -342,25 +336,25 @@
     #endif
 
     acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
-    if (EVFLAG) {
-      oevdwl = (acc_t)0.0;
-      if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
-    }
+    if (EFLAG) oevdwl = (acc_t)0.0;
+    if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
+    if (NEWTON_PAIR == 0) f_start[1].w = 0;
 
     // loop over neighbors of my atoms
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) \
-      shared(f_start,f_stride,nlocal,nall,minlocal) \
-      reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
+    #pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
     #endif
     {
-      int iifrom, iito, tid;
-      IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+      int iifrom, iip, iito, tid;
+      IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
       iifrom += astart;
       iito += astart;
 
-      FORCE_T * _noalias const f = f_start - minlocal * 2 + (tid * f_stride);
-      memset(f + minlocal * 2, 0, f_stride * sizeof(FORCE_T));
+      int foff;
+      if (NEWTON_PAIR) foff = tid * f_stride - minlocal * 2;
+      else foff = minlocal*-2;
+      FORCE_T * _noalias const f = f_start + foff;
+      if (NEWTON_PAIR) memset(f + minlocal * 2, 0, f_stride * sizeof(FORCE_T));
 
       flt_t * _noalias const rsq_form = rsq_formi + tid * max_nbors;
       flt_t * _noalias const delx_form = delx_formi + tid * max_nbors;
@@ -370,7 +364,7 @@
       int * _noalias const jlist_form = jlist_formi + tid * max_nbors;
 
       int ierror = 0;
-      for (int i = iifrom; i < iito; ++i) {
+      for (int i = iifrom; i < iito; i += iip) {
         // const int i = ilist[ii];
         const int itype = x[i].w;
         const int ptr_off = itype * ntypes;
@@ -401,13 +395,16 @@
         acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
         fxtmp = fytmp = fztmp = t1tmp = t2tmp = t3tmp = (acc_t)0.0;
 
-        if (EVFLAG) {
-          if (EFLAG) fwtmp = sevdwl = (acc_t)0.0;
+        if (EFLAG) fwtmp = sevdwl = (acc_t)0.0;
+        if (NEWTON_PAIR == 0)
           if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
-        }
 
         bool multiple_forms = false;
         int packed_j = 0;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma vector aligned
+        #pragma ivdep
+        #endif
         for (int jj = 0; jj < jnum; jj++) {
           int jm = jlist[jj];
           int j = jm & NEIGHMASK;
@@ -431,27 +428,27 @@
           } else
             multiple_forms = true;
         }
-	const int edge = (packed_j % pad_width);
-	if (edge) {
-	  const int packed_end = packed_j + (pad_width - edge);
+        const int edge = (packed_j % pad_width);
+        if (edge) {
+          const int packed_end = packed_j + (pad_width - edge);
           #if defined(LMP_SIMD_COMPILER)
           #pragma loop_count min=1, max=15, avg=8
           #endif
-	  for ( ; packed_j < packed_end; packed_j++)
-	    jlist_form[packed_j] = nall;
-	}
-	  
+          for ( ; packed_j < packed_end; packed_j++)
+            jlist_form[packed_j] = nall;
+        }
+
         // -------------------------------------------------------------
 
-	#ifdef INTEL_V512
-	__assume(packed_j % INTEL_VECTOR_WIDTH == 0);
-	__assume(packed_j % 8 == 0);
-	__assume(packed_j % INTEL_MIC_VECTOR_WIDTH == 0);
-	#endif
+        #ifdef INTEL_V512
+        __assume(packed_j % INTEL_VECTOR_WIDTH == 0);
+        __assume(packed_j % 8 == 0);
+        __assume(packed_j % INTEL_MIC_VECTOR_WIDTH == 0);
+        #endif
         #if defined(LMP_SIMD_COMPILER)
         #pragma vector aligned
-	#pragma simd reduction(+:fxtmp,fytmp,fztmp,fwtmp,t1tmp,t2tmp,t3tmp, \
-	                         sevdwl,sv0,sv1,sv2,sv3,sv4,sv5)
+        #pragma simd reduction(+:fxtmp,fytmp,fztmp,fwtmp,t1tmp,t2tmp,t3tmp, \
+                                 sevdwl,sv0,sv1,sv2,sv3,sv4,sv5)
         #endif
         for (int jj = 0; jj < packed_j; jj++) {
           flt_t a2_0, a2_1, a2_2, a2_3, a2_4, a2_5, a2_6, a2_7, a2_8;
@@ -461,15 +458,15 @@
           flt_t fforce_0, fforce_1, fforce_2, ttor_0, ttor_1, ttor_2;
           flt_t rtor_0, rtor_1, rtor_2;
 
-	  const int sbindex = jlist_form[jj] >> SBBITS & 3;
-	  const int j = jlist_form[jj] & NEIGHMASK;
+          const int sbindex = jlist_form[jj] >> SBBITS & 3;
+          const int j = jlist_form[jj] & NEIGHMASK;
           flt_t factor_lj = special_lj[sbindex];
           const int jtype = jtype_form[jj];
-	  const flt_t sigma = ijci[jtype].sigma;
-	  const flt_t epsilon = ijci[jtype].epsilon;
-	  const flt_t shape2_0 = ic[jtype].shape2[0];
-	  const flt_t shape2_1 = ic[jtype].shape2[1];
-	  const flt_t shape2_2 = ic[jtype].shape2[2];
+          const flt_t sigma = ijci[jtype].sigma;
+          const flt_t epsilon = ijci[jtype].epsilon;
+          const flt_t shape2_0 = ic[jtype].shape2[0];
+          const flt_t shape2_1 = ic[jtype].shape2[1];
+          const flt_t shape2_2 = ic[jtype].shape2[2];
           flt_t one_eng, evdwl;
 
           ME_quat_to_mat_trans(quat[j], a2);
@@ -491,7 +488,7 @@
           ME_plus3(g1, g2, g12);
           flt_t kappa_0, kappa_1, kappa_2;
           ME_mldivide3(g12, delx_form[jj], dely_form[jj], delz_form[jj],
-		       kappa, ierror);
+                       kappa, ierror);
 
           // tempv = G12^-1*r12hat
 
@@ -523,7 +520,7 @@
           flt_t iota_0, iota_1, iota_2;
           ME_plus3(b1, b2, b12);
           ME_mldivide3(b12, delx_form[jj], dely_form[jj], delz_form[jj],
-		       iota, ierror);
+                       iota, ierror);
 
           // tempv = G12^-1*r12hat
 
@@ -537,7 +534,7 @@
           // compute dUr/dr
 
           temp1 = ((flt_t)2.0 * varrho12 * varrho - varrho6 * varrho) /
-	    sigma;
+            sigma;
           temp1 = temp1 * (flt_t)24.0 * epsilon;
           flt_t u_slj = temp1 * std::pow(sigma12, (flt_t)3.0) * (flt_t)0.5;
           flt_t dUr_0, dUr_1, dUr_2;
@@ -551,8 +548,8 @@
 
           flt_t dchi_0, dchi_1, dchi_2;
           temp1 = ME_dot3(iota, r12hat);
-          temp2 = (flt_t)-4.0 / rsq_form[jj] * mu * 
-	    std::pow(chi, (mu - (flt_t)1.0) / mu);
+          temp2 = (flt_t)-4.0 / rsq_form[jj] * mu *
+            std::pow(chi, (mu - (flt_t)1.0) / mu);
           dchi_0 = temp2 * (iota_0 - temp1 * r12hat_0);
           dchi_1 = temp2 * (iota_1 - temp1 * r12hat_1);
           dchi_2 = temp2 * (iota_2 - temp1 * r12hat_2);
@@ -573,7 +570,7 @@
           ME_cross3(tempv, tempv2, dUr);
           flt_t dUr2_0, dUr2_1, dUr2_2;
 
-          if (NEWTON_PAIR || j < nlocal) {
+          if (NEWTON_PAIR) {
             ME_vecmat(kappa, g2, tempv2);
             ME_cross3(tempv, tempv2, dUr2);
           }
@@ -588,7 +585,7 @@
           dchi_2 *= temp1;
           flt_t dchi2_0, dchi2_1, dchi2_2;
 
-          if (NEWTON_PAIR || j < nlocal) {
+          if (NEWTON_PAIR) {
             ME_vecmat(iota, b2, tempv);
             ME_cross3(tempv, iota, dchi2);
             dchi2_0 *= temp1;
@@ -630,7 +627,7 @@
           // compute d_eta for particle 2
 
           flt_t deta2_0, deta2_1, deta2_2;
-          if (NEWTON_PAIR || j < nlocal) {
+          if (NEWTON_PAIR) {
             deta2_0 = deta2_1 = deta2_2 = (flt_t)0.0;
             ME_compute_eta_torque(g12, a2, shape2, temp);
 
@@ -666,36 +663,36 @@
           temp3 = chi * eta;
 
           ttor_0 = (temp1 * dchi_0 + temp2 * deta_0 + temp3 * dUr_0) *
-	    (flt_t)-1.0;
+            (flt_t)-1.0;
           ttor_1 = (temp1 * dchi_1 + temp2 * deta_1 + temp3 * dUr_1) *
-	    (flt_t)-1.0;
+            (flt_t)-1.0;
           ttor_2 = (temp1 * dchi_2 + temp2 * deta_2 + temp3 * dUr_2) *
-	    (flt_t)-1.0;
+            (flt_t)-1.0;
 
-          if (NEWTON_PAIR || j < nlocal) {
+          if (NEWTON_PAIR) {
             rtor_0 = (temp1 * dchi2_0 + temp2 * deta2_0 + temp3 * dUr2_0) *
-	      (flt_t)-1.0;
+              (flt_t)-1.0;
             rtor_1 = (temp1 * dchi2_1 + temp2 * deta2_1 + temp3 * dUr2_1) *
-	      (flt_t)-1.0;
+              (flt_t)-1.0;
             rtor_2 = (temp1 * dchi2_2 + temp2 * deta2_2 + temp3 * dUr2_2) *
-	      (flt_t)-1.0;
+              (flt_t)-1.0;
           }
 
           one_eng = temp1 * chi;
-	  #ifndef INTEL_VMASK
-	  if (jlist_form[jj] == nall) {
-	    one_eng = (flt_t)0.0;
-	    fforce_0 = 0.0;
-	    fforce_1 = 0.0;
-	    fforce_2 = 0.0;
-	    ttor_0 = 0.0;
-	    ttor_1 = 0.0;
-	    ttor_2 = 0.0;
-	    rtor_0 = 0.0;
-	    rtor_1 = 0.0;
-	    rtor_2 = 0.0;
-	  }
-	  #endif
+          #ifndef INTEL_VMASK
+          if (jlist_form[jj] == nall) {
+            one_eng = (flt_t)0.0;
+            fforce_0 = 0.0;
+            fforce_1 = 0.0;
+            fforce_2 = 0.0;
+            ttor_0 = 0.0;
+            ttor_1 = 0.0;
+            ttor_2 = 0.0;
+            rtor_0 = 0.0;
+            rtor_1 = 0.0;
+            rtor_2 = 0.0;
+          }
+          #endif
 
           fforce_0 *= factor_lj;
           fforce_1 *= factor_lj;
@@ -704,61 +701,53 @@
           ttor_1 *= factor_lj;
           ttor_2 *= factor_lj;
 
-	  #ifdef INTEL_VMASK
-	  if (jlist_form[jj] < nall) {
-	  #endif
-	    fxtmp += fforce_0;
-	    fytmp += fforce_1;
-	    fztmp += fforce_2;
-	    t1tmp += ttor_0;
-	    t2tmp += ttor_1;
-	    t3tmp += ttor_2;
-
-	    if (NEWTON_PAIR || j < nlocal) {
-	      rtor_0 *= factor_lj;
-	      rtor_1 *= factor_lj;
-	      rtor_2 *= factor_lj;
-	      int jp = j * 2;
-	      f[jp].x -= fforce_0;
-	      f[jp].y -= fforce_1;
-	      f[jp].z -= fforce_2;
-	      jp++;
-	      f[jp].x += rtor_0;
-	      f[jp].y += rtor_1;
-	      f[jp].z += rtor_2;
-	    }
-
-	    if (EVFLAG) {
-	      flt_t ev_pre = (flt_t)0.0;
-	      if (NEWTON_PAIR || i < nlocal)
-		ev_pre += (flt_t)0.5;
-	      if (NEWTON_PAIR || j < nlocal)
-		ev_pre += (flt_t)0.5;
-
-	      if (EFLAG) {
-		evdwl = factor_lj * one_eng;
-		sevdwl += ev_pre * evdwl;
-		if (eatom) {
-		  if (NEWTON_PAIR || i < nlocal)
-		    fwtmp += (flt_t)0.5 * evdwl;
-		  if (NEWTON_PAIR || j < nlocal)
-		    f[j*2].w += (flt_t)0.5 * evdwl;
-		}
-	      }
-
-	      if (vflag == 1) {
-		ev_pre *= (flt_t)-1.0;
-		sv0 += ev_pre * delx_form[jj] * fforce_0;
-		sv1 += ev_pre * dely_form[jj] * fforce_1;
-		sv2 += ev_pre * delz_form[jj] * fforce_2;
-		sv3 += ev_pre * delx_form[jj] * fforce_1;
-		sv4 += ev_pre * delx_form[jj] * fforce_2;
-		sv5 += ev_pre * dely_form[jj] * fforce_2;
-	      }
-	    } // EVFLAG
-	  #ifdef INTEL_VMASK
-	  }
-	  #endif
+          #ifdef INTEL_VMASK
+          if (jlist_form[jj] < nall) {
+          #endif
+            fxtmp += fforce_0;
+            fytmp += fforce_1;
+            fztmp += fforce_2;
+            t1tmp += ttor_0;
+            t2tmp += ttor_1;
+            t3tmp += ttor_2;
+
+            if (NEWTON_PAIR) {
+              rtor_0 *= factor_lj;
+              rtor_1 *= factor_lj;
+              rtor_2 *= factor_lj;
+              int jp = j * 2;
+              f[jp].x -= fforce_0;
+              f[jp].y -= fforce_1;
+              f[jp].z -= fforce_2;
+              jp++;
+              f[jp].x += rtor_0;
+              f[jp].y += rtor_1;
+              f[jp].z += rtor_2;
+            }
+
+            if (EFLAG) {
+              evdwl = factor_lj * one_eng;
+              sevdwl += evdwl;
+              if (eatom) {
+                fwtmp += (flt_t)0.5 * evdwl;
+                if (NEWTON_PAIR)
+                  f[j*2].w += (flt_t)0.5 * evdwl;
+              }
+            }
+
+            if (NEWTON_PAIR == 0) {
+              if (vflag == 1) {
+                sv0 += delx_form[jj] * fforce_0;
+                sv1 += dely_form[jj] * fforce_1;
+                sv2 += delz_form[jj] * fforce_2;
+                sv3 += delx_form[jj] * fforce_1;
+                sv4 += delx_form[jj] * fforce_2;
+                sv5 += dely_form[jj] * fforce_2;
+              }
+            } // EVFLAG
+          #ifdef INTEL_VMASK
+          }
+          #endif
         } // for jj
 
         // -------------------------------------------------------------
@@ -767,19 +756,29 @@
           ierror = 2;
 
         int ip = i * 2;
-        f[ip].x += fxtmp;
-        f[ip].y += fytmp;
-        f[ip].z += fztmp;
-        ip++;
-        f[ip].x += t1tmp;
-        f[ip].y += t2tmp;
-        f[ip].z += t3tmp;
-
-        if (EVFLAG) {
-          if (EFLAG) {
-            if (eatom) f[i * 2].w += fwtmp;
-            oevdwl += sevdwl;
-          }
+        if (NEWTON_PAIR) {
+          f[ip].x += fxtmp;
+          f[ip].y += fytmp;
+          f[ip].z += fztmp;
+          ip++;
+          f[ip].x += t1tmp;
+          f[ip].y += t2tmp;
+          f[ip].z += t3tmp;
+        } else {
+          f[ip].x = fxtmp;
+          f[ip].y = fytmp;
+          f[ip].z = fztmp;
+          ip++;
+          f[ip].x = t1tmp;
+          f[ip].y = t2tmp;
+          f[ip].z = t3tmp;
+        }
+
+        if (EFLAG) {
+          oevdwl += sevdwl;
+          if (eatom) f[i * 2].w += fwtmp;
+        }
+        if (NEWTON_PAIR == 0) {
           if (vflag == 1) {
             ov0 += sv0;
             ov1 += sv1;
@@ -791,57 +790,32 @@
         }
       } // for i
       int o_range;
-      if (NEWTON_PAIR)
+      if (NEWTON_PAIR) {
         o_range = nall;
-      else
-        o_range = nlocal;
-      if (offload == 0) o_range -= minlocal;
-      IP_PRE_omp_range_align(iifrom, iito, tid, o_range, nthreads,
-			     sizeof(FORCE_T));
-      const int two_iito = iito * 2;
-
-      acc_t *facc = &(f_start[0].x);
-      const int sto = two_iito * 4;
-      const int fst4 = f_stride * 4;
-      #if defined(_OPENMP)
-      #pragma omp barrier
-      #endif
-      int t_off = f_stride;
-      if (EFLAG && eatom) {
-        for (int t = 1; t < nthreads; t++) {
-          #if defined(LMP_SIMD_COMPILER)
-	  #pragma vector nontemporal
-	  #pragma novector
-          #endif
-          for (int n = iifrom * 2; n < two_iito; n++) {
-            f_start[n].x += f_start[n + t_off].x;
-            f_start[n].y += f_start[n + t_off].y;
-            f_start[n].z += f_start[n + t_off].z;
-            f_start[n].w += f_start[n + t_off].w;
-          }
-          t_off += f_stride;
-        }
-      } else {
+        if (offload == 0) o_range -= minlocal;
+        IP_PRE_omp_range_align(iifrom, iito, tid, o_range, nthreads,
+                               sizeof(FORCE_T));
+        const int sto = iito * 8;
+        const int fst4 = f_stride * 4;
+        #if defined(_OPENMP)
+        #pragma omp barrier
+        #endif
+        acc_t *f_scalar = &f_start[0].x;
+        acc_t *f_scalar2 = f_scalar + fst4;
         for (int t = 1; t < nthreads; t++) {
           #if defined(LMP_SIMD_COMPILER)
-	  #pragma vector nontemporal
-	  #pragma novector
+          #pragma vector aligned
+          #pragma simd
           #endif
-          for (int n = iifrom * 2; n < two_iito; n++) {
-            f_start[n].x += f_start[n + t_off].x;
-            f_start[n].y += f_start[n + t_off].y;
-            f_start[n].z += f_start[n + t_off].z;
-          }
-          t_off += f_stride;
+          for (int n = iifrom * 8; n < sto; n++)
+            f_scalar[n] += f_scalar2[n];
+          f_scalar2 += fst4;
         }
-      }
 
-      if (EVFLAG) {
         if (vflag==2) {
           const ATOM_T * _noalias const xo = x + minlocal;
           #if defined(LMP_SIMD_COMPILER)
-	  #pragma vector nontemporal
-	  #pragma novector
+          #pragma novector
           #endif
           for (int n = iifrom; n < iito; n++) {
             const int nt2 = n * 2;
@@ -859,19 +833,26 @@
         f_start[1].w = ierror;
     } // omp
 
-    if (EVFLAG) {
-      if (EFLAG) {
-        ev_global[0] = oevdwl;
-        ev_global[1] = (acc_t)0.0;
-      }
-      if (vflag) {
-        ev_global[2] = ov0;
-        ev_global[3] = ov1;
-        ev_global[4] = ov2;
-        ev_global[5] = ov3;
-        ev_global[6] = ov4;
-        ev_global[7] = ov5;
-      }
+    if (EFLAG) {
+      if (NEWTON_PAIR == 0) oevdwl *= (acc_t)0.5;
+      ev_global[0] = oevdwl;
+      ev_global[1] = (acc_t)0.0;
+    }
+    if (vflag) {
+      if (NEWTON_PAIR == 0) {
+        ov0 *= (acc_t)-0.5;
+        ov1 *= (acc_t)-0.5;
+        ov2 *= (acc_t)-0.5;
+        ov3 *= (acc_t)-0.5;
+        ov4 *= (acc_t)-0.5;
+        ov5 *= (acc_t)-0.5;
+      }
+      ev_global[2] = ov0;
+      ev_global[3] = ov1;
+      ev_global[4] = ov2;
+      ev_global[5] = ov3;
+      ev_global[6] = ov4;
+      ev_global[7] = ov5;
     }
 
     #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
@@ -884,7 +865,7 @@
   else
     fix->stop_watch(TIME_HOST_PAIR);
 
-  if (EVFLAG)
+  if (EFLAG || vflag)
     fix->add_result_array(f_start, ev_global, offload, eatom, 0, 2);
   else
     fix->add_result_array(f_start, 0, offload, 0, 0, 2);
@@ -895,6 +876,10 @@
 void PairGayBerneIntel::init_style()
 {
   PairGayBerne::init_style();
+  if (force->newton_pair == 0) {
+    neighbor->requests[neighbor->nrequest-1]->half = 0;
+    neighbor->requests[neighbor->nrequest-1]->full = 1;
+  }
   neighbor->requests[neighbor->nrequest-1]->intel = 1;
 
   int ifix = modify->find_fix("package_intel");
@@ -997,7 +982,7 @@
                                                       const int one_length,
                                                       const int nthreads,
                                                       Memory *memory,
-						      const int cop) {
+                                                      const int cop) {
   if (ntypes != _ntypes) {
     if (_ntypes > 0) {
       fc_packed3 *oic = ic;
@@ -1014,9 +999,9 @@
       int * ojlist_form = jlist_form[0];
 
       if (ospecial_lj != NULL && oijc != NULL && olj34 != NULL &&
-	  orsq_form != NULL && odelx_form != NULL && odely_form != NULL &&
-	  odelz_form != NULL && ojtype_form != NULL && ojlist_form != NULL &&
-	  _cop >= 0) {
+          orsq_form != NULL && odelx_form != NULL && odely_form != NULL &&
+          odelz_form != NULL && ojtype_form != NULL && ojlist_form != NULL &&
+          _cop >= 0) {
         #pragma offload_transfer target(mic:_cop) \
           nocopy(ospecial_lj, oijc, olj34, oic: alloc_if(0) free_if(1)) \
           nocopy(orsq_form, odelx_form, odely_form: alloc_if(0) free_if(1)) \
@@ -1048,14 +1033,14 @@
       memory->create(jlist_form, nthreads, one_length, "jlist_form");
 
       for (int zn = 0; zn < nthreads; zn++)
-	for (int zo = 0; zo < one_length; zo++) {
-	  rsq_form[zn][zo] = 10.0;
-	  delx_form[zn][zo] = 10.0;
-	  dely_form[zn][zo] = 10.0;
-	  delz_form[zn][zo] = 10.0;
-	  jtype_form[zn][zo] = 1;
-	  jlist_form[zn][zo] = 0;
-	}
+        for (int zo = 0; zo < one_length; zo++) {
+          rsq_form[zn][zo] = 10.0;
+          delx_form[zn][zo] = 10.0;
+          dely_form[zn][zo] = 10.0;
+          delz_form[zn][zo] = 10.0;
+          jtype_form[zn][zo] = 1;
+          jlist_form[zn][zo] = 0;
+        }
 
       #ifdef _LMP_INTEL_OFFLOAD
       flt_t * ospecial_lj = special_lj;
@@ -1072,9 +1057,9 @@
 
       int tp1sq = ntypes*ntypes;
       if (ospecial_lj != NULL && oijc != NULL && olj34 != NULL &&
-	  oic != NULL && orsq_form != NULL && odelx_form != NULL &&
-	  odely_form != NULL && odelz_form != NULL && ojtype_form !=NULL &&
-	  ojlist_form !=NULL && cop >= 0) {
+          oic != NULL && orsq_form != NULL && odelx_form != NULL &&
+          odely_form != NULL && odelz_form != NULL && ojtype_form !=NULL &&
+          ojlist_form !=NULL && cop >= 0) {
         #pragma offload_transfer target(mic:cop) \
           nocopy(ospecial_lj: length(4) alloc_if(1) free_if(0)) \
           nocopy(oijc,olj34: length(tp1sq) alloc_if(1) free_if(0)) \
diff -Naur lammps-19May17/src/USER-INTEL/pair_gayberne_intel.h lammps-20Jun17/src/USER-INTEL/pair_gayberne_intel.h
--- lammps-19May17/src/USER-INTEL/pair_gayberne_intel.h	2015-10-30 14:04:06.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/pair_gayberne_intel.h	2017-06-16 16:51:16.564208000 -0600
@@ -43,7 +43,7 @@
   template <class flt_t, class acc_t>
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
-  template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+  template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
   void eval(const int offload, const int vflag,
             IntelBuffers<flt_t,acc_t> * buffers,
             const ForceConst<flt_t> &fc, const int astart, const int aend);
diff -Naur lammps-19May17/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp lammps-20Jun17/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
--- lammps-19May17/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp	2017-01-09 13:30:12.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -67,8 +67,8 @@
 
 template <class flt_t, class acc_t>
 void PairLJCharmmCoulLongIntel::compute(int eflag, int vflag,
-					IntelBuffers<flt_t,acc_t> *buffers,
-					const ForceConst<flt_t> &fc)
+                                        IntelBuffers<flt_t,acc_t> *buffers,
+                                        const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) {
     ev_setup(eflag,vflag);
@@ -82,58 +82,52 @@
 
   if (_lrt == 0 && ago != 0 && fix->separate_buffers() == 0) {
     fix->start_watch(TIME_PACK);
+
+    int packthreads;
+    if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+    else packthreads = 1;
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+    #pragma omp parallel if(packthreads > 1)
     #endif
     {
       int ifrom, ito, tid;
       IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal+atom->nghost,
-			      nthreads, sizeof(ATOM_T));
+                                packthreads, sizeof(ATOM_T));
       buffers->thr_pack(ifrom,ito,ago);
     }
     fix->stop_watch(TIME_PACK);
   }
 
   // -------------------- Regular version
-  if (evflag || vflag_fdotr) {
-    int ovflag = 0;
-    if (vflag_fdotr) ovflag = 2;
-    else if (vflag) ovflag = 1;
-    if (eflag) {
-      if (force->newton_pair) {
-	eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
-      } else {
-	eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
-      }
+  int ovflag = 0;
+  if (vflag_fdotr) ovflag = 2;
+  else if (vflag) ovflag = 1;
+  if (eflag) {
+    if (force->newton_pair) {
+      eval<1,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,1>(0, ovflag, buffers, fc, host_start, inum);
     } else {
-      if (force->newton_pair) {
-	eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
-      } else {
-	eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
-      }
+      eval<1,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,0>(0, ovflag, buffers, fc, host_start, inum);
     }
   } else {
     if (force->newton_pair) {
-      eval<0,0,1>(1, 0, buffers, fc, 0, offload_end);
-      eval<0,0,1>(0, 0, buffers, fc, host_start, inum);
+      eval<0,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,1>(0, ovflag, buffers, fc, host_start, inum);
     } else {
-      eval<0,0,0>(1, 0, buffers, fc, 0, offload_end);
-      eval<0,0,0>(0, 0, buffers, fc, host_start, inum);
+      eval<0,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,0>(0, ovflag, buffers, fc, host_start, inum);
     }
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
 void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
-				     IntelBuffers<flt_t,acc_t> *buffers,
-				     const ForceConst<flt_t> &fc,
-				     const int astart, const int aend)
+                                     IntelBuffers<flt_t,acc_t> *buffers,
+                                     const ForceConst<flt_t> &fc,
+                                     const int astart, const int aend)
 {
   const int inum = aend - astart;
   if (inum == 0) return;
@@ -182,9 +176,9 @@
 
   // Determine how much data to transfer
   int x_size, q_size, f_stride, ev_size, separate_flag;
-  IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
-		       buffers, offload, fix, separate_flag,
-		       x_size, q_size, ev_size, f_stride);
+  IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+                       buffers, offload, fix, separate_flag,
+                       x_size, q_size, ev_size, f_stride);
 
   int tc;
   FORCE_T * _noalias f_start;
@@ -233,28 +227,27 @@
     #endif
 
     IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
-			      f_stride, x, q);
+                              f_stride, x, q);
 
     acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
-    if (EVFLAG) {
-      oevdwl = oecoul = (acc_t)0;
-      if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
-    }
+    if (EFLAG) oevdwl = oecoul = (acc_t)0;
+    if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
 
     // loop over neighbors of my atoms
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) \
-      shared(f_start,f_stride,nlocal,nall,minlocal) \
-      reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
+    #pragma omp parallel reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
     #endif
     {
-      int iifrom, iito, tid;
-      IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+      int iifrom, iip, iito, tid;
+      IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
       iifrom += astart;
       iito += astart;
 
-      FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
-      memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+      int foff;
+      if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+      else foff = -minlocal;
+      FORCE_T * _noalias const f = f_start + foff;
+      if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
       flt_t cutboth = cut_coulsq;
 
       const int toffs = tid * ccache_stride;
@@ -265,8 +258,8 @@
       int * _noalias const tj = ccachei + toffs;
       int * _noalias const tjtype = ccachej + toffs;
 
-      for (int i = iifrom; i < iito; ++i) {
-	//        const int i = ilist[ii];
+      for (int i = iifrom; i < iito; i += iip) {
+        //        const int i = ilist[ii];
         const int itype = x[i].w;
 
         const int ptr_off = itype * ntypes;
@@ -277,221 +270,219 @@
         const int jnum = numneigh[i];
 
         acc_t fxtmp,fytmp,fztmp,fwtmp;
-	acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
+        acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
 
         const flt_t xtmp = x[i].x;
         const flt_t ytmp = x[i].y;
         const flt_t ztmp = x[i].z;
         const flt_t qtmp = q[i];
         fxtmp = fytmp = fztmp = (acc_t)0;
-        if (EVFLAG) {
-	  if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
-	  if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
-	}
+        if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
+        if (NEWTON_PAIR == 0)
+          if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
 
-	int ej = 0;
+        int ej = 0;
         #if defined(LMP_SIMD_COMPILER)
-	#pragma vector aligned
-	#pragma ivdep
+        #pragma vector aligned
+        #pragma ivdep
         #endif
         for (int jj = 0; jj < jnum; jj++) {
           const int j = jlist[jj] & NEIGHMASK;
-	  const flt_t delx = xtmp - x[j].x;
+          const flt_t delx = xtmp - x[j].x;
           const flt_t dely = ytmp - x[j].y;
           const flt_t delz = ztmp - x[j].z;
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
 
-	  if (rsq < cut_coulsq) {
-	    trsq[ej]=rsq;
-	    tdelx[ej]=delx;
-	    tdely[ej]=dely;
-	    tdelz[ej]=delz;
-	    tjtype[ej]=x[j].w;
-	    tj[ej]=jlist[jj];
-	    ej++;
-	  }
-	}
+          if (rsq < cut_coulsq) {
+            trsq[ej]=rsq;
+            tdelx[ej]=delx;
+            tdely[ej]=dely;
+            tdelz[ej]=delz;
+            tjtype[ej]=x[j].w;
+            tj[ej]=jlist[jj];
+            ej++;
+          }
+        }
 
         #if defined(LMP_SIMD_COMPILER)
-	#pragma vector aligned
-	#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
-	                       sv0, sv1, sv2, sv3, sv4, sv5)
+        #pragma vector aligned
+        #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
+                               sv0, sv1, sv2, sv3, sv4, sv5)
         #endif
         for (int jj = 0; jj < ej; jj++) {
           flt_t forcecoul, forcelj, evdwl, ecoul;
           forcecoul = forcelj = evdwl = ecoul = (flt_t)0.0;
 
-	  const int j = tj[jj] & NEIGHMASK;
+          const int j = tj[jj] & NEIGHMASK;
           const int sbindex = tj[jj] >> SBBITS & 3;
-	  const int jtype = tjtype[jj];
-	  const flt_t rsq = trsq[jj];
+          const int jtype = tjtype[jj];
+          const flt_t rsq = trsq[jj];
           const flt_t r2inv = (flt_t)1.0 / rsq;
 
           #ifdef INTEL_ALLOW_TABLE
           if (!ncoultablebits || rsq <= tabinnersq) {
           #endif
             const flt_t A1 =  0.254829592;
-	    const flt_t A2 = -0.284496736;
-	    const flt_t A3 =  1.421413741;
-	    const flt_t A4 = -1.453152027;
-	    const flt_t A5 =  1.061405429;
-	    const flt_t EWALD_F = 1.12837917;
-	    const flt_t INV_EWALD_P = 1.0 / 0.3275911;
-
-	    const flt_t r = (flt_t)1.0 / sqrt(r2inv);
-	    const flt_t grij = g_ewald * r;
-	    const flt_t expm2 = exp(-grij * grij);
-	    const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
-	    const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-	    const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
-	    forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
-	    if (EFLAG) ecoul = prefactor * erfc;
-
-	    const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])*
-	      prefactor;
-	    forcecoul -= adjust;
-	    if (EFLAG) ecoul -= adjust;
+            const flt_t A2 = -0.284496736;
+            const flt_t A3 =  1.421413741;
+            const flt_t A4 = -1.453152027;
+            const flt_t A5 =  1.061405429;
+            const flt_t EWALD_F = 1.12837917;
+            const flt_t INV_EWALD_P = 1.0 / 0.3275911;
+
+            const flt_t r = (flt_t)1.0 / sqrt(r2inv);
+            const flt_t grij = g_ewald * r;
+            const flt_t expm2 = exp(-grij * grij);
+            const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
+            const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+            const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
+            forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
+            if (EFLAG) ecoul = prefactor * erfc;
+
+            const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])*
+              prefactor;
+            forcecoul -= adjust;
+            if (EFLAG) ecoul -= adjust;
 
           #ifdef INTEL_ALLOW_TABLE
-	  } else {
-	    float rsq_lookup = rsq;
-	    const int itable = (__intel_castf32_u32(rsq_lookup) &
-	                        ncoulmask) >> ncoulshiftbits;
-	    const flt_t fraction = (rsq_lookup - table[itable].r) *
-	      table[itable].dr;
-
-	    const flt_t tablet = table[itable].f +
-	      fraction * table[itable].df;
-	    forcecoul = qtmp * q[j] * tablet;
-	    if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] +
-	                       fraction * detable[itable]);
-	    if (sbindex) {
-   	      const flt_t table2 = ctable[itable] +
-		fraction * dctable[itable];
-	      const flt_t prefactor = qtmp * q[j] * table2;
-	      const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) *
-		prefactor;
-	      forcecoul -= adjust;
-	      if (EFLAG) ecoul -= adjust;
-	    }
+          } else {
+            float rsq_lookup = rsq;
+            const int itable = (__intel_castf32_u32(rsq_lookup) &
+                                ncoulmask) >> ncoulshiftbits;
+            const flt_t fraction = (rsq_lookup - table[itable].r) *
+              table[itable].dr;
+
+            const flt_t tablet = table[itable].f +
+              fraction * table[itable].df;
+            forcecoul = qtmp * q[j] * tablet;
+            if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] +
+                               fraction * detable[itable]);
+            if (sbindex) {
+              const flt_t table2 = ctable[itable] +
+                fraction * dctable[itable];
+              const flt_t prefactor = qtmp * q[j] * table2;
+              const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) *
+                prefactor;
+              forcecoul -= adjust;
+              if (EFLAG) ecoul -= adjust;
+            }
           }
           #endif
 
-	  #ifdef INTEL_VMASK
-	  if (rsq < cut_ljsq) {
-	  #endif
+          #ifdef INTEL_VMASK
+          if (rsq < cut_ljsq) {
+          #endif
             flt_t r6inv = r2inv * r2inv * r2inv;
             forcelj = r6inv * (lji[jtype].x * r6inv - lji[jtype].y);
             if (EFLAG) evdwl = r6inv*(lji[jtype].z * r6inv - lji[jtype].w);
 
-	    #ifdef INTEL_VMASK
-	    if (rsq > cut_lj_innersq) {
-	    #endif
+            #ifdef INTEL_VMASK
+            if (rsq > cut_lj_innersq) {
+            #endif
               const flt_t drsq = cut_ljsq - rsq;
               const flt_t cut2 = (rsq - cut_lj_innersq) * drsq;
               const flt_t switch1 = drsq * (drsq * drsq + (flt_t)3.0 * cut2) *
                   inv_denom_lj;
               const flt_t switch2 = (flt_t)12.0 * rsq * cut2 * inv_denom_lj;
               if (EFLAG) {
-		#ifndef INTEL_VMASK
-		if (rsq > cut_lj_innersq) {
-		#endif
+                #ifndef INTEL_VMASK
+                if (rsq > cut_lj_innersq) {
+                #endif
                   forcelj = forcelj * switch1 + evdwl * switch2;
                   evdwl *= switch1;
-		#ifndef INTEL_VMASK
-		}
-		#endif
+                #ifndef INTEL_VMASK
+                }
+                #endif
               } else {
                 const flt_t philj = r6inv * (lji[jtype].z*r6inv -
                     lji[jtype].w);
-		#ifndef INTEL_VMASK
-		if (rsq > cut_lj_innersq)
-		#endif
+                #ifndef INTEL_VMASK
+                if (rsq > cut_lj_innersq)
+                #endif
                   forcelj =  forcelj * switch1 + philj * switch2;
               }
-	    #ifdef INTEL_VMASK
-	    }
-	    #endif
+            #ifdef INTEL_VMASK
+            }
+            #endif
 
             if (sbindex) {
               const flt_t factor_lj = special_lj[sbindex];
               forcelj *= factor_lj;
               if (EFLAG) evdwl *= factor_lj;
             }
-	  #ifdef INTEL_VMASK
-	  }
-	  #else
-	  if (rsq > cut_coulsq) { forcecoul = (flt_t)0.0; ecoul = (flt_t)0.0; }
-	  if (rsq > cut_ljsq) { forcelj = (flt_t)0.0; evdwl = (flt_t)0.0; }
-	  #endif
-
-	  const flt_t delx = tdelx[jj];
-	  const flt_t dely = tdely[jj];
-	  const flt_t delz = tdelz[jj];
-	  const flt_t fpair = (forcecoul + forcelj) * r2inv;
-	  fxtmp += delx * fpair;
-	  fytmp += dely * fpair;
-	  fztmp += delz * fpair;
-	  if (NEWTON_PAIR || j < nlocal) {
-	    f[j].x -= delx * fpair;
-	    f[j].y -= dely * fpair;
-	    f[j].z -= delz * fpair;
-	  }
-
-	  if (EVFLAG) {
-	    flt_t ev_pre = (flt_t)0;
-	    if (NEWTON_PAIR || i < nlocal)
-	      ev_pre += (flt_t)0.5;
-	    if (NEWTON_PAIR || j < nlocal)
-	      ev_pre += (flt_t)0.5;
-	    
-	    if (EFLAG) {
-	      sevdwl += ev_pre * evdwl;
-	      secoul += ev_pre * ecoul;
-	      if (eatom) {
-		if (NEWTON_PAIR || i < nlocal)
-		  fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
-		if (NEWTON_PAIR || j < nlocal)
-		  f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
-	      }
-	    }
-
-	    IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair,
-				 delx, dely, delz);
-	  }
-        } // for jj
-        f[i].x += fxtmp;
-        f[i].y += fytmp;
-        f[i].z += fztmp;
+          #ifdef INTEL_VMASK
+          }
+          #else
+          if (rsq > cut_ljsq) { forcelj = (flt_t)0.0; evdwl = (flt_t)0.0; }
+          #endif
 
-	IP_PRE_ev_tally_atomq(EVFLAG, EFLAG, vflag, f, fwtmp);
+          const flt_t fpair = (forcecoul + forcelj) * r2inv;
+          const flt_t fpx = fpair * tdelx[jj];
+          fxtmp += fpx;
+          if (NEWTON_PAIR) f[j].x -= fpx;
+          const flt_t fpy = fpair * tdely[jj];
+          fytmp += fpy;
+          if (NEWTON_PAIR) f[j].y -= fpy;
+          const flt_t fpz = fpair * tdelz[jj];
+          fztmp += fpz;
+          if (NEWTON_PAIR) f[j].z -= fpz;
+
+          if (EFLAG) {
+            sevdwl += evdwl;
+            secoul += ecoul;
+            if (eatom) {
+              fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
+              if (NEWTON_PAIR)
+                f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
+            }
+          }
+          if (NEWTON_PAIR == 0)
+            IP_PRE_ev_tally_nborv(vflag, tdelx[jj], tdely[jj], tdelz[jj],
+                                  fpx, fpy, fpz);
+        } // for jj
+        if (NEWTON_PAIR) {
+          f[i].x += fxtmp;
+          f[i].y += fytmp;
+          f[i].z += fztmp;
+        } else {
+          f[i].x = fxtmp;
+          f[i].y = fytmp;
+          f[i].z = fztmp;
+        }
+        IP_PRE_ev_tally_atomq(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
       } // for ii
 
-      #ifndef _LMP_INTEL_OFFLOAD
-      if (vflag == 2)
-      #endif
-      {
-        #if defined(_OPENMP)
-        #pragma omp barrier
-        #endif
-        IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG,  EFLAG, vflag, eatom, nall,
-	  		       nlocal, minlocal, nthreads, f_start, f_stride,
-	                       x, offload);
-      }
+      IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+                              f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+                              ov4, ov5);
     } // end of omp parallel region
-    if (EVFLAG) {
-      if (EFLAG) {
-        ev_global[0] = oevdwl;
-        ev_global[1] = oecoul;
+
+    IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+                        ov0, ov1, ov2, ov3, ov4, ov5);
+
+    if (EFLAG) {
+      if (NEWTON_PAIR == 0) {
+        oevdwl *= (acc_t)0.5;
+        oecoul *= (acc_t)0.5;
       }
-      if (vflag) {
-        ev_global[2] = ov0;
-        ev_global[3] = ov1;
-        ev_global[4] = ov2;
-        ev_global[5] = ov3;
-        ev_global[6] = ov4;
-        ev_global[7] = ov5;
+      ev_global[0] = oevdwl;
+      ev_global[1] = oecoul;
+    }
+    if (vflag) {
+      if (NEWTON_PAIR == 0) {
+        ov0 *= (acc_t)0.5;
+        ov1 *= (acc_t)0.5;
+        ov2 *= (acc_t)0.5;
+        ov3 *= (acc_t)0.5;
+        ov4 *= (acc_t)0.5;
+        ov5 *= (acc_t)0.5;
       }
+      ev_global[2] = ov0;
+      ev_global[3] = ov1;
+      ev_global[4] = ov2;
+      ev_global[5] = ov3;
+      ev_global[6] = ov4;
+      ev_global[7] = ov5;
     }
     #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
     *timer_compute = MIC_Wtime() - *timer_compute;
@@ -503,7 +494,7 @@
   else
     fix->stop_watch(TIME_HOST_PAIR);
 
-  if (EVFLAG)
+  if (EFLAG || vflag)
     fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
   else
     fix->add_result_array(f_start, 0, offload);
@@ -514,6 +505,10 @@
 void PairLJCharmmCoulLongIntel::init_style()
 {
   PairLJCharmmCoulLong::init_style();
+  if (force->newton_pair == 0) {
+    neighbor->requests[neighbor->nrequest-1]->half = 0;
+    neighbor->requests[neighbor->nrequest-1]->full = 1;
+  }
   neighbor->requests[neighbor->nrequest-1]->intel = 1;
 
   int ifix = modify->find_fix("package_intel");
@@ -541,11 +536,6 @@
 void PairLJCharmmCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
                                           IntelBuffers<flt_t,acc_t> *buffers)
 {
-  int tp1 = atom->ntypes + 1;
-  int ntable = 1;
-  if (ncoultablebits)
-    for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
-
   int off_ccache = 0;
   #ifdef _LMP_INTEL_OFFLOAD
   if (_cop >= 0) off_ccache = 1;
@@ -553,6 +543,11 @@
   buffers->grow_ccache(off_ccache, comm->nthreads, 1);
   _ccache_stride = buffers->ccache_stride();
 
+  int tp1 = atom->ntypes + 1;
+  int ntable = 1;
+  if (ncoultablebits)
+    for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
+
   fc.set_ntypes(tp1, ntable, memory, _cop);
   buffers->set_ntypes(tp1);
   flt_t **cutneighsq = buffers->get_cutneighsq();
@@ -561,7 +556,7 @@
   double cut, cutneigh;
   if (cut_lj > cut_coul)
     error->all(FLERR,
-	 "Intel varient of lj/charmm/coul/long expects lj cutoff<=coulombic");
+         "Intel varient of lj/charmm/coul/long expects lj cutoff<=coulombic");
   for (int i = 1; i <= atom->ntypes; i++) {
     for (int j = i; j <= atom->ntypes; j++) {
       if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
@@ -642,7 +637,7 @@
 void PairLJCharmmCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
                                                               const int ntable,
                                                               Memory *memory,
-							      const int cop) {
+                                                              const int cop) {
   if ( (ntypes != _ntypes || ntable != _ntable) ) {
     if (_ntypes > 0) {
       #ifdef _LMP_INTEL_OFFLOAD
@@ -658,12 +653,12 @@
       if (ospecial_lj != NULL && ocutsq != NULL && olj != NULL &&
           otable != NULL && oetable != NULL && odetable != NULL &&
           octable != NULL && odctable != NULL && ospecial_coul != NULL &&
-	  cop >= 0) {
+          cop >= 0) {
         #pragma offload_transfer target(mic:cop) \
           nocopy(ospecial_lj, ospecial_coul: alloc_if(0) free_if(1)) \
-	  nocopy(ocutsq, olj: alloc_if(0) free_if(1)) \
-	  nocopy(otable: alloc_if(0) free_if(1)) \
-	  nocopy(oetable, odetable, octable, odctable: alloc_if(0) free_if(1))
+          nocopy(ocutsq, olj: alloc_if(0) free_if(1)) \
+          nocopy(otable: alloc_if(0) free_if(1)) \
+          nocopy(oetable, odetable, octable, odctable: alloc_if(0) free_if(1))
       }
       #endif
 
@@ -699,7 +694,7 @@
       if (ospecial_lj != NULL && ocutsq != NULL && olj != NULL &&
           otable !=NULL && oetable != NULL && odetable != NULL &&
           octable != NULL && odctable != NULL && ospecial_coul != NULL &&
-	  cop >= 0) {
+          cop >= 0) {
         #pragma offload_transfer target(mic:cop) \
           nocopy(ospecial_lj: length(4) alloc_if(1) free_if(0)) \
           nocopy(ospecial_coul: length(4) alloc_if(1) free_if(0)) \
diff -Naur lammps-19May17/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h lammps-20Jun17/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h
--- lammps-19May17/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h	2017-01-09 13:30:12.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -48,10 +48,10 @@
   template <class flt_t, class acc_t>
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
-  template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+  template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
   void eval(const int offload, const int vflag,
-	    IntelBuffers<flt_t,acc_t> * buffers,
-	    const ForceConst<flt_t> &fc, const int astart, const int aend);
+            IntelBuffers<flt_t,acc_t> * buffers,
+            const ForceConst<flt_t> &fc, const int astart, const int aend);
 
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
@@ -75,7 +75,7 @@
     ~ForceConst() { set_ntypes(0,0,NULL,_cop); }
 
     void set_ntypes(const int ntypes, const int ntable, Memory *memory,
-		    const int cop);
+                    const int cop);
 
    private:
     int _ntypes, _ntable, _cop;
diff -Naur lammps-19May17/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp lammps-20Jun17/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
--- lammps-19May17/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp	2016-06-28 07:29:16.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -68,8 +68,8 @@
 
 template <class flt_t, class acc_t>
 void PairLJCutCoulLongIntel::compute(int eflag, int vflag,
-				     IntelBuffers<flt_t,acc_t> *buffers,
-				     const ForceConst<flt_t> &fc)
+                                     IntelBuffers<flt_t,acc_t> *buffers,
+                                     const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) {
     ev_setup(eflag,vflag);
@@ -83,57 +83,50 @@
 
   if (_lrt == 0 && ago != 0 && fix->separate_buffers() == 0) {
     fix->start_watch(TIME_PACK);
+    int packthreads;
+    if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+    else packthreads = 1;
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+    #pragma omp parallel if(packthreads > 1)
     #endif
     {
       int ifrom, ito, tid;
       IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
-				nthreads, sizeof(ATOM_T));
+                                packthreads, sizeof(ATOM_T));
       buffers->thr_pack(ifrom,ito,ago);
     }
     fix->stop_watch(TIME_PACK);
   }
 
-  if (evflag || vflag_fdotr) {
-    int ovflag = 0;
-    if (vflag_fdotr) ovflag = 2;
-    else if (vflag) ovflag = 1;
-    if (eflag) {
-      if (force->newton_pair) {
-	eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
-      } else {
-	eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
-      }
+  int ovflag = 0;
+  if (vflag_fdotr) ovflag = 2;
+  else if (vflag) ovflag = 1;
+  if (eflag) {
+    if (force->newton_pair) {
+      eval<1,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,1>(0, ovflag, buffers, fc, host_start, inum);
     } else {
-      if (force->newton_pair) {
-	eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
-      } else {
-	eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
-      }
+      eval<1,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,0>(0, ovflag, buffers, fc, host_start, inum);
     }
   } else {
     if (force->newton_pair) {
-      eval<0,0,1>(1, 0, buffers, fc, 0, offload_end);
-      eval<0,0,1>(0, 0, buffers, fc, host_start, inum);
+      eval<0,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,1>(0, ovflag, buffers, fc, host_start, inum);
     } else {
-      eval<0,0,0>(1, 0, buffers, fc, 0, offload_end);
-      eval<0,0,0>(0, 0, buffers, fc, host_start, inum);
+      eval<0,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,0>(0, ovflag, buffers, fc, host_start, inum);
     }
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
 void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
-				     IntelBuffers<flt_t,acc_t> *buffers,
-				     const ForceConst<flt_t> &fc,
-				     const int astart, const int aend)
+                                  IntelBuffers<flt_t,acc_t> *buffers,
+                                  const ForceConst<flt_t> &fc,
+                                  const int astart, const int aend)
 {
   const int inum = aend - astart;
   if (inum == 0) return;
@@ -167,11 +160,19 @@
   const int ntypes = atom->ntypes + 1;
   const int eatom = this->eflag_atom;
 
+  flt_t * _noalias const ccachex = buffers->get_ccachex();
+  flt_t * _noalias const ccachey = buffers->get_ccachey();
+  flt_t * _noalias const ccachez = buffers->get_ccachez();
+  flt_t * _noalias const ccachew = buffers->get_ccachew();
+  int * _noalias const ccachei = buffers->get_ccachei();
+  int * _noalias const ccachej = buffers->get_ccachej();
+  const int ccache_stride = _ccache_stride;
+
   // Determine how much data to transfer
   int x_size, q_size, f_stride, ev_size, separate_flag;
-  IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
-		       buffers, offload, fix, separate_flag,
-		       x_size, q_size, ev_size, f_stride);
+  IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+                       buffers, offload, fix, separate_flag,
+                       x_size, q_size, ev_size, f_stride);
 
   int tc;
   FORCE_T * _noalias f_start;
@@ -204,8 +205,10 @@
     in(x:length(x_size) alloc_if(0) free_if(0)) \
     in(q:length(q_size) alloc_if(0) free_if(0)) \
     in(overflow:length(0) alloc_if(0) free_if(0)) \
+    in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
+    in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \
     in(astart,nthreads,qqrd2e,g_ewald,inum,nall,ntypes,vflag,eatom) \
-    in(f_stride,nlocal,minlocal,separate_flag,offload) \
+    in(ccache_stride,f_stride,nlocal,minlocal,separate_flag,offload)    \
     out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
     out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
     out(timer_compute:length(1) alloc_if(0) free_if(0)) \
@@ -217,30 +220,37 @@
     #endif
 
     IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
-			      f_stride, x, q);
+                              f_stride, x, q);
 
     acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
-    if (EVFLAG) {
-      oevdwl = oecoul = (acc_t)0;
-      if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
-    }
+    if (EFLAG) oevdwl = oecoul = (acc_t)0;
+    if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
 
     // loop over neighbors of my atoms
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) \
-      shared(f_start,f_stride,nlocal,nall,minlocal)	\
-      reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
+    #pragma omp parallel reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
     #endif
     {
-      int iifrom, iito, tid;
-      IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+      int iifrom, iip, iito, tid;
+      IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
       iifrom += astart;
       iito += astart;
 
-      FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
-      memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+      int foff;
+      if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+      else foff = -minlocal;
+      FORCE_T * _noalias const f = f_start + foff;
+      if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+
+      const int toffs = tid * ccache_stride;
+      flt_t * _noalias const tdelx = ccachex + toffs;
+      flt_t * _noalias const tdely = ccachey + toffs;
+      flt_t * _noalias const tdelz = ccachez + toffs;
+      flt_t * _noalias const trsq = ccachew + toffs;
+      int * _noalias const tj = ccachei + toffs;
+      int * _noalias const tjtype = ccachej + toffs;
 
-      for (int i = iifrom; i < iito; ++i) {
+      for (int i = iifrom; i < iito; i += iip) {
         const int itype = x[i].w;
 
         const int ptr_off = itype * ntypes;
@@ -251,100 +261,112 @@
         const int jnum = numneigh[i];
 
         acc_t fxtmp,fytmp,fztmp,fwtmp;
-	acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
+        acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
 
         const flt_t xtmp = x[i].x;
         const flt_t ytmp = x[i].y;
         const flt_t ztmp = x[i].z;
         const flt_t qtmp = q[i];
         fxtmp = fytmp = fztmp = (acc_t)0;
-        if (EVFLAG) {
-	  if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
-	  if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
-	}
+        if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
+        if (NEWTON_PAIR == 0)
+          if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
 
+        int ej = 0;
         #if defined(LMP_SIMD_COMPILER)
-	#pragma vector aligned
-	#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
-	                       sv0, sv1, sv2, sv3, sv4, sv5)
+        #pragma vector aligned
+        #pragma ivdep
         #endif
         for (int jj = 0; jj < jnum; jj++) {
-          flt_t forcecoul, forcelj, evdwl, ecoul;
-          forcecoul = forcelj = evdwl = ecoul = (flt_t)0.0;
-
-          const int sbindex = jlist[jj] >> SBBITS & 3;
           const int j = jlist[jj] & NEIGHMASK;
-
           const flt_t delx = xtmp - x[j].x;
           const flt_t dely = ytmp - x[j].y;
           const flt_t delz = ztmp - x[j].z;
           const int jtype = x[j].w;
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
 
+          if (rsq < c_forcei[jtype].cutsq) {
+            trsq[ej]=rsq;
+            tdelx[ej]=delx;
+            tdely[ej]=dely;
+            tdelz[ej]=delz;
+            tjtype[ej]=jtype;
+            tj[ej]=jlist[jj];
+            ej++;
+          }
+        }
+
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma vector aligned
+        #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
+                                 sv0, sv1, sv2, sv3, sv4, sv5)
+        #endif
+        for (int jj = 0; jj < ej; jj++) {
+          flt_t forcecoul, forcelj, evdwl, ecoul;
+          forcecoul = forcelj = evdwl = ecoul = (flt_t)0.0;
+
+          const int j = tj[jj] & NEIGHMASK;
+          const int sbindex = tj[jj] >> SBBITS & 3;
+          const int jtype = tjtype[jj];
+          const flt_t rsq = trsq[jj];
           const flt_t r2inv = (flt_t)1.0 / rsq;
 
-	  #ifdef INTEL_VMASK
-	  if (rsq < c_forcei[jtype].cutsq) {
+          #ifdef INTEL_ALLOW_TABLE
+          if (!ncoultablebits || rsq <= tabinnersq) {
           #endif
-            #ifdef INTEL_ALLOW_TABLE
-            if (!ncoultablebits || rsq <= tabinnersq) {
-            #endif
-              const flt_t A1 =  0.254829592;
-              const flt_t A2 = -0.284496736;
-              const flt_t A3 =  1.421413741;
-              const flt_t A4 = -1.453152027;
-              const flt_t A5 =  1.061405429;
-              const flt_t EWALD_F = 1.12837917;
-              const flt_t INV_EWALD_P = 1.0 / 0.3275911;
-
-              const flt_t r = (flt_t)1.0 / sqrt(r2inv);
-              const flt_t grij = g_ewald * r;
-              const flt_t expm2 = exp(-grij * grij);
-              const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
-              const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-              const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
-              forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
-              if (EFLAG) ecoul = prefactor * erfc;
-
-	      const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])*
-		prefactor;
-	      forcecoul -= adjust;
-	      if (EFLAG) ecoul -= adjust;
-
-            #ifdef INTEL_ALLOW_TABLE
-            } else {
-              float rsq_lookup = rsq;
-              const int itable = (__intel_castf32_u32(rsq_lookup) &
-                  ncoulmask) >> ncoulshiftbits;
-              const flt_t fraction = (rsq_lookup - table[itable].r) *
-                  table[itable].dr;
-
-              const flt_t tablet = table[itable].f +
-                  fraction * table[itable].df;
-              forcecoul = qtmp * q[j] * tablet;
-              if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] +
-                  fraction * detable[itable]);
-              if (sbindex) {
-                const flt_t table2 = ctable[itable] +
-                    fraction * dctable[itable];
-                const flt_t prefactor = qtmp * q[j] * table2;
-                const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) *
-                    prefactor;
-                forcecoul -= adjust;
-                if (EFLAG) ecoul -= adjust;
-              }
+            const flt_t A1 =  0.254829592;
+            const flt_t A2 = -0.284496736;
+            const flt_t A3 =  1.421413741;
+            const flt_t A4 = -1.453152027;
+            const flt_t A5 =  1.061405429;
+            const flt_t EWALD_F = 1.12837917;
+            const flt_t INV_EWALD_P = 1.0 / 0.3275911;
+
+            const flt_t r = (flt_t)1.0 / sqrt(r2inv);
+            const flt_t grij = g_ewald * r;
+            const flt_t expm2 = exp(-grij * grij);
+            const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
+            const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+            const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
+            forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
+            if (EFLAG) ecoul = prefactor * erfc;
+
+            const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])*
+              prefactor;
+            forcecoul -= adjust;
+            if (EFLAG) ecoul -= adjust;
+
+          #ifdef INTEL_ALLOW_TABLE
+          } else {
+            float rsq_lookup = rsq;
+            const int itable = (__intel_castf32_u32(rsq_lookup) &
+                                ncoulmask) >> ncoulshiftbits;
+            const flt_t fraction = (rsq_lookup - table[itable].r) *
+              table[itable].dr;
+
+            const flt_t tablet = table[itable].f +
+              fraction * table[itable].df;
+            forcecoul = qtmp * q[j] * tablet;
+            if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] +
+                                              fraction * detable[itable]);
+            if (sbindex) {
+              const flt_t table2 = ctable[itable] +
+                fraction * dctable[itable];
+              const flt_t prefactor = qtmp * q[j] * table2;
+              const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) *
+                prefactor;
+              forcecoul -= adjust;
+              if (EFLAG) ecoul -= adjust;
             }
-            #endif
-	  #ifdef INTEL_VMASK
-	  }
-	  #endif
-
-	  #ifdef INTEL_VMASK
-	  if (rsq < c_forcei[jtype].cut_ljsq) {
-	  #endif
+          }
+          #endif
+
+          #ifdef INTEL_VMASK
+          if (rsq < c_forcei[jtype].cut_ljsq) {
+          #endif
             flt_t r6inv = r2inv * r2inv * r2inv;
             forcelj = r6inv * (c_forcei[jtype].lj1 * r6inv -
-			       c_forcei[jtype].lj2);
+                               c_forcei[jtype].lj2);
             if (EFLAG) evdwl = r6inv*(c_energyi[jtype].lj3 * r6inv -
                                       c_energyi[jtype].lj4) -
                                c_energyi[jtype].offset;
@@ -354,83 +376,82 @@
               forcelj *= factor_lj;
               if (EFLAG) evdwl *= factor_lj;
             }
-	  #ifdef INTEL_VMASK
-	  }
-	  #else
-	  if (rsq > c_forcei[jtype].cutsq)
-	    { forcecoul = (flt_t)0.0; ecoul = (flt_t)0.0; }
-	  if (rsq > c_forcei[jtype].cut_ljsq)
-	    { forcelj = (flt_t)0.0; evdwl = (flt_t)0.0; }
-	  #endif
-
-	  #ifdef INTEL_VMASK
-	  if (rsq < c_forcei[jtype].cutsq) {
-	  #endif
-            const flt_t fpair = (forcecoul + forcelj) * r2inv;
-            fxtmp += delx * fpair;
-            fytmp += dely * fpair;
-            fztmp += delz * fpair;
-            if (NEWTON_PAIR || j < nlocal) {
-              f[j].x -= delx * fpair;
-              f[j].y -= dely * fpair;
-              f[j].z -= delz * fpair;
-            }
+          #ifdef INTEL_VMASK
+          }
+          #else
+          if (rsq > c_forcei[jtype].cut_ljsq)
+            { forcelj = (flt_t)0.0; evdwl = (flt_t)0.0; }
+          #endif
 
-            if (EVFLAG) {
-              flt_t ev_pre = (flt_t)0;
-              if (NEWTON_PAIR || i < nlocal)
-                ev_pre += (flt_t)0.5;
-              if (NEWTON_PAIR || j < nlocal)
-                ev_pre += (flt_t)0.5;
-
-              if (EFLAG) {
-                sevdwl += ev_pre * evdwl;
-                secoul += ev_pre * ecoul;
-                if (eatom) {
-                  if (NEWTON_PAIR || i < nlocal)
-                    fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
-                  if (NEWTON_PAIR || j < nlocal)
-                    f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
-                }
-              }
- 	      IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair, delx, dely, delz);
+          const flt_t fpair = (forcecoul + forcelj) * r2inv;
+          const flt_t fpx = fpair * tdelx[jj];
+          fxtmp += fpx;
+          if (NEWTON_PAIR) f[j].x -= fpx;
+          const flt_t fpy = fpair * tdely[jj];
+          fytmp += fpy;
+          if (NEWTON_PAIR) f[j].y -= fpy;
+          const flt_t fpz = fpair * tdelz[jj];
+          fztmp += fpz;
+          if (NEWTON_PAIR) f[j].z -= fpz;
+
+          if (EFLAG) {
+            sevdwl += evdwl;
+            secoul += ecoul;
+            if (eatom) {
+              fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
+              if (NEWTON_PAIR)
+                f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
             }
-          #ifdef INTEL_VMASK
-	  }
-	  #endif
+          }
+          if (NEWTON_PAIR == 0)
+            IP_PRE_ev_tally_nborv(vflag, tdelx[jj], tdely[jj], tdelz[jj],
+                                  fpx, fpy, fpz);
         } // for jj
 
-        f[i].x += fxtmp;
-        f[i].y += fytmp;
-        f[i].z += fztmp;
-	IP_PRE_ev_tally_atomq(EVFLAG, EFLAG, vflag, f, fwtmp);
+        if (NEWTON_PAIR) {
+          f[i].x += fxtmp;
+          f[i].y += fytmp;
+          f[i].z += fztmp;
+        } else {
+          f[i].x = fxtmp;
+          f[i].y = fytmp;
+          f[i].z = fztmp;
+        }
+
+        IP_PRE_ev_tally_atomq(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
       } // for ii
 
-      #ifndef _LMP_INTEL_OFFLOAD
-      if (vflag == 2)
-      #endif
-      {
-        #if defined(_OPENMP)
-        #pragma omp barrier
-        #endif
-        IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG,  EFLAG, vflag, eatom, nall,
-			       nlocal, minlocal, nthreads, f_start, f_stride,
-	                       x, offload);
-      }
+      IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+                              f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+                              ov4, ov5);
     } // end of omp parallel region
-    if (EVFLAG) {
-      if (EFLAG) {
-        ev_global[0] = oevdwl;
-        ev_global[1] = oecoul;
+
+    IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+                        ov0, ov1, ov2, ov3, ov4, ov5);
+
+    if (EFLAG) {
+      if (NEWTON_PAIR == 0) {
+        oevdwl *= (acc_t)0.5;
+        oecoul *= (acc_t)0.5;
       }
-      if (vflag) {
-        ev_global[2] = ov0;
-        ev_global[3] = ov1;
-        ev_global[4] = ov2;
-        ev_global[5] = ov3;
-        ev_global[6] = ov4;
-        ev_global[7] = ov5;
+      ev_global[0] = oevdwl;
+      ev_global[1] = oecoul;
+    }
+    if (vflag) {
+      if (NEWTON_PAIR == 0) {
+        ov0 *= (acc_t)0.5;
+        ov1 *= (acc_t)0.5;
+        ov2 *= (acc_t)0.5;
+        ov3 *= (acc_t)0.5;
+        ov4 *= (acc_t)0.5;
+        ov5 *= (acc_t)0.5;
       }
+      ev_global[2] = ov0;
+      ev_global[3] = ov1;
+      ev_global[4] = ov2;
+      ev_global[5] = ov3;
+      ev_global[6] = ov4;
+      ev_global[7] = ov5;
     }
     #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
     *timer_compute = MIC_Wtime() - *timer_compute;
@@ -442,7 +463,7 @@
   else
     fix->stop_watch(TIME_HOST_PAIR);
 
-  if (EVFLAG)
+  if (EFLAG || vflag)
     fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
   else
     fix->add_result_array(f_start, 0, offload);
@@ -453,6 +474,10 @@
 void PairLJCutCoulLongIntel::init_style()
 {
   PairLJCutCoulLong::init_style();
+  if (force->newton_pair == 0) {
+    neighbor->requests[neighbor->nrequest-1]->half = 0;
+    neighbor->requests[neighbor->nrequest-1]->full = 1;
+  }
   neighbor->requests[neighbor->nrequest-1]->intel = 1;
 
   int ifix = modify->find_fix("package_intel");
@@ -480,6 +505,13 @@
 void PairLJCutCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
                                           IntelBuffers<flt_t,acc_t> *buffers)
 {
+  int off_ccache = 0;
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_cop >= 0) off_ccache = 1;
+  #endif
+  buffers->grow_ccache(off_ccache, comm->nthreads, 1);
+  _ccache_stride = buffers->ccache_stride();
+
   int tp1 = atom->ntypes + 1;
   int ntable = 1;
   if (ncoultablebits)
@@ -514,6 +546,9 @@
 
   for (int i = 0; i < tp1; i++) {
     for (int j = 0; j < tp1; j++) {
+      if (cutsq[i][j] < cut_ljsq[i][j])
+        error->all(FLERR,
+         "Intel variant of lj/cut/coul/long expects lj cutoff<=coulombic");
       fc.c_force[i][j].cutsq = cutsq[i][j];
       fc.c_force[i][j].cut_ljsq = cut_ljsq[i][j];
       fc.c_force[i][j].lj1 = lj1[i][j];
@@ -563,9 +598,9 @@
 
 template <class flt_t>
 void PairLJCutCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
-							   const int ntable,
-							   Memory *memory,
-							   const int cop) {
+                                                           const int ntable,
+                                                           Memory *memory,
+                                                           const int cop) {
   if ( (ntypes != _ntypes || ntable != _ntable) ) {
     if (_ntypes > 0) {
       #ifdef _LMP_INTEL_OFFLOAD
@@ -584,9 +619,9 @@
           ospecial_coul != NULL && _cop >= 0) {
         #pragma offload_transfer target(mic:cop) \
           nocopy(ospecial_lj, ospecial_coul: alloc_if(0) free_if(1)) \
-	  nocopy(oc_force, oc_energy: alloc_if(0) free_if(1)) \
-	  nocopy(otable: alloc_if(0) free_if(1)) \
-	  nocopy(oetable, odetable, octable, odctable: alloc_if(0) free_if(1))
+          nocopy(oc_force, oc_energy: alloc_if(0) free_if(1)) \
+          nocopy(otable: alloc_if(0) free_if(1)) \
+          nocopy(oetable, odetable, octable, odctable: alloc_if(0) free_if(1))
       }
       #endif
 
diff -Naur lammps-19May17/src/USER-INTEL/pair_lj_cut_coul_long_intel.h lammps-20Jun17/src/USER-INTEL/pair_lj_cut_coul_long_intel.h
--- lammps-19May17/src/USER-INTEL/pair_lj_cut_coul_long_intel.h	2016-06-28 07:29:16.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/pair_lj_cut_coul_long_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -42,16 +42,16 @@
 
  private:
   FixIntel *fix;
-  int _cop, _lrt;
+  int _cop, _lrt, _ccache_stride;
 
   template <class flt_t> class ForceConst;
   template <class flt_t, class acc_t>
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
-  template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+  template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
   void eval(const int offload, const int vflag,
-	    IntelBuffers<flt_t,acc_t> * buffers,
-	    const ForceConst<flt_t> &fc, const int astart, const int aend);
+            IntelBuffers<flt_t,acc_t> * buffers,
+            const ForceConst<flt_t> &fc, const int astart, const int aend);
 
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
@@ -76,7 +76,7 @@
     ~ForceConst() { set_ntypes(0,0,NULL,_cop); }
 
     void set_ntypes(const int ntypes, const int ntable, Memory *memory,
-		    const int cop);
+                    const int cop);
 
    private:
     int _ntypes, _ntable, _cop;
diff -Naur lammps-19May17/src/USER-INTEL/pair_lj_cut_intel.cpp lammps-20Jun17/src/USER-INTEL/pair_lj_cut_intel.cpp
--- lammps-19May17/src/USER-INTEL/pair_lj_cut_intel.cpp	2016-06-14 10:33:40.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/pair_lj_cut_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -75,85 +75,64 @@
   if (ago != 0 && fix->separate_buffers() == 0) {
     fix->start_watch(TIME_PACK);
 
+    int packthreads;
+    if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+    else packthreads = 1;
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+    #pragma omp parallel if(packthreads > 1)
     #endif
     {
       int ifrom, ito, tid;
       IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
-                                nthreads, sizeof(ATOM_T));
+                                packthreads, sizeof(ATOM_T));
       buffers->thr_pack(ifrom,ito,ago);
     }
     fix->stop_watch(TIME_PACK);
   }
 
+  int ovflag = 0;
+  if (vflag_fdotr) ovflag = 2;
+  else if (vflag) ovflag = 1;
   if (_onetype) {
-    if (evflag || vflag_fdotr) {
-      int ovflag = 0;
-      if (vflag_fdotr) ovflag = 2;
-      else if (vflag) ovflag = 1;
-      if (eflag) {
-	if (force->newton_pair) {
-	  eval<1,1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<1,1,1,1>(0, ovflag, buffers, fc, host_start, inum);
-	} else {
-	  eval<1,1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<1,1,1,0>(0, ovflag, buffers, fc, host_start, inum);
-	}
+    if (eflag) {
+      if (force->newton_pair) {
+        eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
       } else {
-	if (force->newton_pair) {
-	  eval<1,1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<1,1,0,1>(0, ovflag, buffers, fc, host_start, inum);
-	} else {
-	  eval<1,1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<1,1,0,0>(0, ovflag, buffers, fc, host_start, inum);
-	}
+        eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
       }
     } else {
       if (force->newton_pair) {
-	eval<1,0,0,1>(1, 0, buffers, fc, 0, offload_end);
-	eval<1,0,0,1>(0, 0, buffers, fc, host_start, inum);
+        eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
       } else {
-	eval<1,0,0,0>(1, 0, buffers, fc, 0, offload_end);
-	eval<1,0,0,0>(0, 0, buffers, fc, host_start, inum);
+        eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
       }
     }
   } else {
-    if (evflag || vflag_fdotr) {
-      int ovflag = 0;
-      if (vflag_fdotr) ovflag = 2;
-      else if (vflag) ovflag = 1;
-      if (eflag) {
-	if (force->newton_pair) {
-	  eval<0,1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<0,1,1,1>(0, ovflag, buffers, fc, host_start, inum);
-	} else {
-	  eval<0,1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<0,1,1,0>(0, ovflag, buffers, fc, host_start, inum);
-	}
+    if (eflag) {
+      if (force->newton_pair) {
+        eval<0,1,1>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<0,1,1>(0, ovflag, buffers, fc, host_start, inum);
       } else {
-	if (force->newton_pair) {
-	  eval<0,1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<0,1,0,1>(0, ovflag, buffers, fc, host_start, inum);
-	} else {
-	  eval<0,1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
-	  eval<0,1,0,0>(0, ovflag, buffers, fc, host_start, inum);
-	}
+        eval<0,1,0>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<0,1,0>(0, ovflag, buffers, fc, host_start, inum);
       }
     } else {
       if (force->newton_pair) {
-	eval<0,0,0,1>(1, 0, buffers, fc, 0, offload_end);
-	eval<0,0,0,1>(0, 0, buffers, fc, host_start, inum);
+        eval<0,0,1>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<0,0,1>(0, ovflag, buffers, fc, host_start, inum);
       } else {
-	eval<0,0,0,0>(1, 0, buffers, fc, 0, offload_end);
-	eval<0,0,0,0>(0, 0, buffers, fc, host_start, inum);
+        eval<0,0,0>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<0,0,0>(0, ovflag, buffers, fc, host_start, inum);
       }
     }
   }
 }
 
-template <int ONETYPE, int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, 
-	  class acc_t>
+template <int ONETYPE, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
 void PairLJCutIntel::eval(const int offload, const int vflag,
                           IntelBuffers<flt_t,acc_t> *buffers,
                           const ForceConst<flt_t> &fc,
@@ -181,9 +160,9 @@
 
   // Determine how much data to transfer
   int x_size, q_size, f_stride, ev_size, separate_flag;
-  IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
-		       buffers, offload, fix, separate_flag,
-		       x_size, q_size, ev_size, f_stride);
+  IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+                       buffers, offload, fix, separate_flag,
+                       x_size, q_size, ev_size, f_stride);
 
   int tc;
   FORCE_T * _noalias f_start;
@@ -197,48 +176,47 @@
     #endif
 
     IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
-			      f_stride, x, 0);
+                              f_stride, x, 0);
 
     acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
-    if (EVFLAG) {
-      oevdwl = (acc_t)0;
-      if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
-    }
+    if (EFLAG) oevdwl = (acc_t)0;
+    if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
 
     // loop over neighbors of my atoms
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) \
-      shared(f_start,f_stride,nlocal,nall,minlocal) \
-      reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
+    #pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
     #endif
     {
-      int iifrom, iito, tid;
-      IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+      int iifrom, iip, iito, tid;
+      IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
       iifrom += astart;
       iito += astart;
 
-      FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
-      memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+      int foff;
+      if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+      else foff = -minlocal;
+      FORCE_T * _noalias const f = f_start + foff;
+      if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
 
       flt_t cutsq, lj1, lj2, lj3, lj4, offset;
       if (ONETYPE) {
-	cutsq = ljc12o[3].cutsq;
-	lj1 = ljc12o[3].lj1;
-	lj2 = ljc12o[3].lj2;
-	lj3 = lj34[3].lj3;
-	lj4 = lj34[3].lj4;
-	offset = ljc12o[3].offset;
+        cutsq = ljc12o[3].cutsq;
+        lj1 = ljc12o[3].lj1;
+        lj2 = ljc12o[3].lj2;
+        lj3 = lj34[3].lj3;
+        lj4 = lj34[3].lj4;
+        offset = ljc12o[3].offset;
       }
-      for (int i = iifrom; i < iito; ++i) {
+      for (int i = iifrom; i < iito; i += iip) {
         int itype, ptr_off;
         const FC_PACKED1_T * _noalias ljc12oi;
         const FC_PACKED2_T * _noalias lj34i;
-	if (!ONETYPE) {
-	  itype = x[i].w;
+        if (!ONETYPE) {
+          itype = x[i].w;
           ptr_off = itype * ntypes;
           ljc12oi = ljc12o + ptr_off;
           lj34i = lj34 + ptr_off;
-	}
+        }
 
         const int * _noalias const jlist = firstneigh + cnumneigh[i];
         const int jnum = numneigh[i];
@@ -250,134 +228,134 @@
         const flt_t ytmp = x[i].y;
         const flt_t ztmp = x[i].z;
         fxtmp = fytmp = fztmp = (acc_t)0;
-        if (EVFLAG) {
-          if (EFLAG) fwtmp = sevdwl = (acc_t)0;
+        if (EFLAG) fwtmp = sevdwl = (acc_t)0;
+        if (NEWTON_PAIR == 0)
           if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
-        }
 
         #if defined(LMP_SIMD_COMPILER)
         #pragma vector aligned
-	#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
-	                       sv0, sv1, sv2, sv3, sv4, sv5)
+        #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
+                               sv0, sv1, sv2, sv3, sv4, sv5)
         #endif
         for (int jj = 0; jj < jnum; jj++) {
           flt_t forcelj, evdwl;
           forcelj = evdwl = (flt_t)0.0;
 
-	  int j, jtype, sbindex;
-	  if (!ONETYPE) {
-	    sbindex = jlist[jj] >> SBBITS & 3;
-	    j = jlist[jj] & NEIGHMASK;
-	  } else
-	    j = jlist[jj];
+          int j, jtype, sbindex;
+          if (!ONETYPE) {
+            sbindex = jlist[jj] >> SBBITS & 3;
+            j = jlist[jj] & NEIGHMASK;
+          } else
+            j = jlist[jj];
 
           const flt_t delx = xtmp - x[j].x;
           const flt_t dely = ytmp - x[j].y;
           const flt_t delz = ztmp - x[j].z;
           if (!ONETYPE) {
-	    jtype = x[j].w;
+            jtype = x[j].w;
             cutsq = ljc12oi[jtype].cutsq;
-	  }
+          }
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
 
           #ifdef INTEL_VMASK
           if (rsq < cutsq) {
-	  #endif
+          #endif
             flt_t factor_lj;
-	    if (!ONETYPE) factor_lj = special_lj[sbindex];
+            if (!ONETYPE) factor_lj = special_lj[sbindex];
             flt_t r2inv = 1.0 / rsq;
             flt_t r6inv = r2inv * r2inv * r2inv;
             #ifndef INTEL_VMASK
-	    if (rsq > cutsq) r6inv = (flt_t)0.0;
-	    #endif
-	    if (!ONETYPE) {
-	      lj1 = ljc12oi[jtype].lj1;
-	      lj2 = ljc12oi[jtype].lj2;
-	    }
+            if (rsq > cutsq) r6inv = (flt_t)0.0;
+            #endif
+            if (!ONETYPE) {
+              lj1 = ljc12oi[jtype].lj1;
+              lj2 = ljc12oi[jtype].lj2;
+            }
             forcelj = r6inv * (lj1 * r6inv - lj2);
             flt_t fpair;
-	    if (!ONETYPE)
-	      fpair = factor_lj * forcelj * r2inv;
-	    else
-	      fpair = forcelj * r2inv;
-
-            fxtmp += delx * fpair;
-            fytmp += dely * fpair;
-            fztmp += delz * fpair;
-            if (NEWTON_PAIR || j < nlocal) {
-              f[j].x -= delx * fpair;
-              f[j].y -= dely * fpair;
-              f[j].z -= delz * fpair;
-            }
-
-            if (EVFLAG) {
-              flt_t ev_pre = (flt_t)0;
-              if (NEWTON_PAIR || i<nlocal)
-                ev_pre += (flt_t)0.5;
-              if (NEWTON_PAIR || j<nlocal)
-                ev_pre += (flt_t)0.5;
-
-              if (EFLAG) {
-		if (!ONETYPE) {
-		  lj3 = lj34i[jtype].lj3;
-		  lj4 = lj34i[jtype].lj4;
-		  offset = ljc12oi[jtype].offset;
-		}
-                evdwl = r6inv * (lj3 * r6inv - lj4);
-                #ifdef INTEL_VMASK
-		evdwl -= offset;
-		#else
-		if (rsq < cutsq) evdwl -= offset;
-		#endif
-                if (!ONETYPE) evdwl *= factor_lj;
-                sevdwl += ev_pre*evdwl;
-                if (eatom) {
-                  if (NEWTON_PAIR || i < nlocal)
-                    fwtmp += 0.5 * evdwl;
-                  if (NEWTON_PAIR || j < nlocal)
-                    f[j].w += 0.5 * evdwl;
-                }
+            if (!ONETYPE)
+              fpair = factor_lj * forcelj * r2inv;
+            else
+              fpair = forcelj * r2inv;
+
+            const flt_t fpx = fpair * delx;
+            fxtmp += fpx;
+            if (NEWTON_PAIR) f[j].x -= fpx;
+            const flt_t fpy = fpair * dely;
+            fytmp += fpy;
+            if (NEWTON_PAIR) f[j].y -= fpy;
+            const flt_t fpz = fpair * delz;
+            fztmp += fpz;
+            if (NEWTON_PAIR) f[j].z -= fpz;
+
+            if (EFLAG) {
+              if (!ONETYPE) {
+                lj3 = lj34i[jtype].lj3;
+                lj4 = lj34i[jtype].lj4;
+                offset = ljc12oi[jtype].offset;
+              }
+              evdwl = r6inv * (lj3 * r6inv - lj4);
+              #ifdef INTEL_VMASK
+              evdwl -= offset;
+              #else
+              if (rsq < cutsq) evdwl -= offset;
+              #endif
+              if (!ONETYPE) evdwl *= factor_lj;
+              sevdwl += evdwl;
+              if (eatom) {
+                fwtmp += (flt_t)0.5 * evdwl;
+                if (NEWTON_PAIR)
+                  f[j].w += (flt_t)0.5 * evdwl;
               }
-
-	      IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair,
-				   delx, dely, delz);
             }
+
+            if (NEWTON_PAIR == 0)
+              IP_PRE_ev_tally_nborv(vflag, delx, dely, delz, fpx, fpy, fpz);
           #ifdef INTEL_VMASK
           } // if rsq
           #endif
         } // for jj
-        f[i].x += fxtmp;
-        f[i].y += fytmp;
-        f[i].z += fztmp;
+        if (NEWTON_PAIR) {
+          f[i].x += fxtmp;
+          f[i].y += fytmp;
+          f[i].z += fztmp;
+        } else {
+          f[i].x = fxtmp;
+          f[i].y = fytmp;
+          f[i].z = fztmp;
+        }
 
-	IP_PRE_ev_tally_atom(EVFLAG, EFLAG, vflag, f, fwtmp);
+        IP_PRE_ev_tally_atom(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
       } // for ii
 
-      #ifndef _LMP_INTEL_OFFLOAD
-      if (vflag == 2)
-      #endif
-      {
-        #if defined(_OPENMP)
-        #pragma omp barrier
-        #endif
-        IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG,  EFLAG, vflag, eatom, nall,
-	                       nlocal, minlocal, nthreads, f_start, f_stride,
-	                       x, offload);
-      }
+      IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+                              f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+                              ov4, ov5);
     } // end omp
-    if (EVFLAG) {
-      if (EFLAG) {
-        ev_global[0] = oevdwl;
-	ev_global[1] = (acc_t)0.0;
-      }
-      if (vflag) {
-        ev_global[2] = ov0;
-        ev_global[3] = ov1;
-        ev_global[4] = ov2;
-        ev_global[5] = ov3;
-        ev_global[6] = ov4;
-        ev_global[7] = ov5;
+
+    IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+                        ov0, ov1, ov2, ov3, ov4, ov5);
+
+    if (EFLAG) {
+      if (NEWTON_PAIR == 0) oevdwl *= (acc_t)0.5;
+      ev_global[0] = oevdwl;
+      ev_global[1] = (acc_t)0.0;
+    }
+    if (vflag) {
+      if (NEWTON_PAIR == 0) {
+        ov0 *= (acc_t)0.5;
+        ov1 *= (acc_t)0.5;
+        ov2 *= (acc_t)0.5;
+        ov3 *= (acc_t)0.5;
+        ov4 *= (acc_t)0.5;
+        ov5 *= (acc_t)0.5;
       }
+      ev_global[2] = ov0;
+      ev_global[3] = ov1;
+      ev_global[4] = ov2;
+      ev_global[5] = ov3;
+      ev_global[6] = ov4;
+      ev_global[7] = ov5;
     }
     #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
     *timer_compute = MIC_Wtime() - *timer_compute;
@@ -389,7 +367,7 @@
   else
     fix->stop_watch(TIME_HOST_PAIR);
 
-  if (EVFLAG)
+  if (EFLAG || vflag)
     fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
   else
     fix->add_result_array(f_start, 0, offload);
@@ -400,6 +378,10 @@
 void PairLJCutIntel::init_style()
 {
   PairLJCut::init_style();
+  if (force->newton_pair == 0) {
+    neighbor->requests[neighbor->nrequest-1]->half = 0;
+    neighbor->requests[neighbor->nrequest-1]->full = 1;
+  }
   neighbor->requests[neighbor->nrequest-1]->intel = 1;
 
   int ifix = modify->find_fix("package_intel");
@@ -472,7 +454,7 @@
 template <class flt_t>
 void PairLJCutIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
                                                    Memory *memory,
-						   const int cop) {
+                                                   const int cop) {
   if (ntypes != _ntypes) {
     if (_ntypes > 0) {
       fc_packed1 *oljc12o = ljc12o[0];
diff -Naur lammps-19May17/src/USER-INTEL/pair_lj_cut_intel.h lammps-20Jun17/src/USER-INTEL/pair_lj_cut_intel.h
--- lammps-19May17/src/USER-INTEL/pair_lj_cut_intel.h	2015-12-19 11:30:53.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/pair_lj_cut_intel.h	2017-06-16 16:51:16.564208000 -0600
@@ -45,8 +45,7 @@
   template <class flt_t, class acc_t>
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
-  template <int ONETYPE, int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, 
-	    class acc_t>
+  template <int ONETYPE, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
   void eval(const int offload, const int vflag,
             IntelBuffers<flt_t,acc_t> * buffers,
             const ForceConst<flt_t> &fc, const int astart, const int aend);
diff -Naur lammps-19May17/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp lammps-20Jun17/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp
--- lammps-19May17/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -0,0 +1,50 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: William McDoniel (RWTH Aachen University)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include "pair_lj_long_coul_long_intel.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "group.h"
+#include "kspace.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "memory.h"
+#include "suffix.h"
+
+
+using namespace LAMMPS_NS;
+
+#define C_FORCE_T typename ForceConst<flt_t>::c_force_t
+#define C_ENERGY_T typename ForceConst<flt_t>::c_energy_t
+#define TABLE_T typename ForceConst<flt_t>::table_t
+
+PairLJLongCoulLongIntel::PairLJLongCoulLongIntel(LAMMPS *lmp) :
+  PairLJLongCoulLong(lmp)
+{
+  suffix_flag |= Suffix::INTEL;
+  respa_enable = 0;
+  cut_respa = NULL;
+}
+
+
+PairLJLongCoulLongIntel::~PairLJLongCoulLongIntel()
+{
+}
diff -Naur lammps-19May17/src/USER-INTEL/pair_lj_long_coul_long_intel.h lammps-20Jun17/src/USER-INTEL/pair_lj_long_coul_long_intel.h
--- lammps-19May17/src/USER-INTEL/pair_lj_long_coul_long_intel.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/pair_lj_long_coul_long_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -0,0 +1,39 @@
+/* *- c++ -*- -----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: William McDoniel (RWTH Aachen University)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/long/coul/long/intel,PairLJLongCoulLongIntel)
+
+#else
+
+#ifndef LMP_PAIR_LJ_LONG_COUL_LONG_INTEL_H
+#define LMP_PAIR_LJ_LONG_COUL_LONG_INTEL_H
+
+#include "pair_lj_long_coul_long.h"
+#include "fix_intel.h"
+
+namespace LAMMPS_NS {
+  class PairLJLongCoulLongIntel : public PairLJLongCoulLong {
+  public:
+    PairLJLongCoulLongIntel(class LAMMPS *);
+    virtual ~PairLJLongCoulLongIntel();
+
+  };
+}
+#endif
+#endif
diff -Naur lammps-19May17/src/USER-INTEL/pair_sw_intel.cpp lammps-20Jun17/src/USER-INTEL/pair_sw_intel.cpp
--- lammps-19May17/src/USER-INTEL/pair_sw_intel.cpp	2016-04-22 09:44:13.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/pair_sw_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -77,7 +77,7 @@
 {
   if (fix->precision() == FixIntel::PREC_MODE_MIXED)
     compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
-			  force_const_single);
+                          force_const_single);
   else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
     compute<double,double>(eflag, vflag, fix->get_double_buffers(),
                            force_const_double);
@@ -109,85 +109,59 @@
   if (ago != 0 && fix->separate_buffers() == 0) {
     fix->start_watch(TIME_PACK);
 
+    int packthreads;
+    if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+    else packthreads = 1;
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+    #pragma omp parallel if(packthreads > 1)
     #endif
     {
       int ifrom, ito, tid;
       IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
-                                nthreads, sizeof(ATOM_T));
+                                packthreads, sizeof(ATOM_T));
       buffers->thr_pack(ifrom, ito, ago);
     }
 
     fix->stop_watch(TIME_PACK);
   }
 
+  int ovflag = 0;
+  if (vflag_fdotr) ovflag = 2;
+  else if (vflag) ovflag = 1;
   if (_onetype) {
     if (_spq) {
-      if (evflag || vflag_fdotr) {
-	int ovflag = 0;
-	if (vflag_fdotr) ovflag = 2;
-	else if (vflag) ovflag = 1;
-	if (eflag) {
-	  eval<1,1,1,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
-	  eval<1,1,1,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
-	} else {
-	  eval<1,1,1,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
-	  eval<1,1,1,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
-	}
+      if (eflag) {
+        eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+        eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
       } else {
-	eval<1,1,0,0>(1, 0, buffers, fc, 0, offload_end, _offload_pad);
-	eval<1,1,0,0>(0, 0, buffers, fc, host_start, inum, _host_pad);
+        eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+        eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
       }
     } else {
-      if (evflag || vflag_fdotr) {
-	int ovflag = 0;
-	if (vflag_fdotr) ovflag = 2;
-	else if (vflag) ovflag = 1;
-	if (eflag) {
-	  eval<0,1,1,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
-	  eval<0,1,1,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
-	} else {
-	  eval<0,1,1,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
-	  eval<0,1,1,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
-	}
+      if (eflag) {
+        eval<0,1,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+        eval<0,1,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
       } else {
-	eval<0,1,0,0>(1, 0, buffers, fc, 0, offload_end, _offload_pad);
-	eval<0,1,0,0>(0, 0, buffers, fc, host_start, inum, _host_pad);
+        eval<0,1,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+        eval<0,1,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
       }
     }
   } else {
     if (_spq) {
-      if (evflag || vflag_fdotr) {
-	int ovflag = 0;
-	if (vflag_fdotr) ovflag = 2;
-	else if (vflag) ovflag = 1;
-	if (eflag) {
-	  eval<1,0,1,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
-	  eval<1,0,1,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
-	} else {
-	  eval<1,0,1,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
-	  eval<1,0,1,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
-	}
+      if (eflag) {
+        eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+        eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
       } else {
-	eval<1,0,0,0>(1, 0, buffers, fc, 0, offload_end, _offload_pad);
-	eval<1,0,0,0>(0, 0, buffers, fc, host_start, inum, _host_pad);
+        eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+        eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
       }
     } else {
-      if (evflag || vflag_fdotr) {
-	int ovflag = 0;
-	if (vflag_fdotr) ovflag = 2;
-	else if (vflag) ovflag = 1;
-	if (eflag) {
-	  eval<0,0,1,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
-	  eval<0,0,1,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
-	} else {
-	  eval<0,0,1,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
-	  eval<0,0,1,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
-	}
+      if (eflag) {
+        eval<0,0,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+        eval<0,0,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
       } else {
-	eval<0,0,0,0>(1, 0, buffers, fc, 0, offload_end, _offload_pad);
-	eval<0,0,0,0>(0, 0, buffers, fc, host_start, inum, _host_pad);
+        eval<0,0,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+        eval<0,0,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
       }
     }
   }
@@ -196,11 +170,11 @@
 /* ---------------------------------------------------------------------- */
 #ifndef LMP_USE_AVXCD
 
-template <int SPQ,int ONETYPE,int EVFLAG,int EFLAG,class flt_t,class acc_t>
+template <int SPQ,int ONETYPE,int EFLAG,class flt_t,class acc_t>
 void PairSWIntel::eval(const int offload, const int vflag,
                        IntelBuffers<flt_t,acc_t> *buffers,
                        const ForceConst<flt_t> &fc, const int astart,
-		       const int aend, const int pad_width)
+                       const int aend, const int pad_width)
 {
   const int inum = aend - astart;
   if (inum == 0) return;
@@ -235,7 +209,7 @@
 
   // Determine how much data to transfer
   int x_size, q_size, f_stride, ev_size, separate_flag;
-  IP_PRE_get_transfern(ago, /* NEWTON_PAIR*/ 1, EVFLAG, EFLAG, vflag,
+  IP_PRE_get_transfern(ago, /* NEWTON_PAIR*/ 1, EFLAG, vflag,
                        buffers, offload, fix, separate_flag,
                        x_size, q_size, ev_size, f_stride);
 
@@ -276,19 +250,15 @@
                               f_stride, x, 0);
 
     acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
-    if (EVFLAG) {
-      oevdwl = (acc_t)0;
-      if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
-    }
+    if (EFLAG) oevdwl = (acc_t)0;
+    if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
 
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) \
-      shared(f_start,f_stride,nlocal,nall,minlocal) \
-      reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
+    #pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
     #endif
     {
-      int iifrom, iito, tid;
-      IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+      int iifrom, iip, iito, tid;
+      IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
       iifrom += astart;
       iito += astart;
 
@@ -308,50 +278,49 @@
       flt_t sigma_gamma, costheta, lambda_epsilon, lambda_epsilon2;
       if (ONETYPE) {
         cutsq = p2[3].cutsq;
-	cut = p2f[3].cut;
-	sigma = p2f[3].sigma;
-	c1 = p2f2[3].c1;
-	c2 = p2f2[3].c2;
-	c3 = p2f2[3].c3;
-	c4 = p2f2[3].c4;
-	sigma_gamma = p2[3].sigma_gamma;
-	costheta = p3[7].costheta;
-	lambda_epsilon = p3[7].lambda_epsilon;
-	lambda_epsilon2 = p3[7].lambda_epsilon2;
-	if (SPQ == 0) {
+        cut = p2f[3].cut;
+        sigma = p2f[3].sigma;
+        c1 = p2f2[3].c1;
+        c2 = p2f2[3].c2;
+        c3 = p2f2[3].c3;
+        c4 = p2f2[3].c4;
+        sigma_gamma = p2[3].sigma_gamma;
+        costheta = p3[7].costheta;
+        lambda_epsilon = p3[7].lambda_epsilon;
+        lambda_epsilon2 = p3[7].lambda_epsilon2;
+        if (SPQ == 0) {
           powerp = p2f[3].powerp;
-	  powerq = p2f[3].powerq;
+          powerq = p2f[3].powerq;
         }
-	if (EFLAG) {
+        if (EFLAG) {
           c5 = p2e[3].c5;
-	  c6 = p2e[3].c6;
+          c6 = p2e[3].c6;
         }
       }
 
-      for (int i = iifrom; i < iito; ++i) {
+      for (int i = iifrom; i < iito; i += iip) {
         int itype, itype_offset;
         const flt_t xtmp = x[i].x;
         const flt_t ytmp = x[i].y;
         const flt_t ztmp = x[i].z;
 
-	if (!ONETYPE) {
+        if (!ONETYPE) {
           itype = x[i].w;
-	  itype_offset = itype * ntypes;
-        } 
+          itype_offset = itype * ntypes;
+        }
 
         const int * _noalias const jlist = firstneigh + cnumneigh[i];
         const int jnum = numneigh[i];
-	const int jnumhalf = numneighhalf[i];
+        const int jnumhalf = numneighhalf[i];
 
         acc_t fxtmp, fytmp, fztmp, fwtmp;
-        acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
+        acc_t sevdwl;
         fxtmp = fytmp = fztmp = (acc_t)0.0;
-        if (EVFLAG) {
-          if (EFLAG) fwtmp = sevdwl = (acc_t)0;
-          if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
-        }
+        if (EFLAG) fwtmp = sevdwl = (acc_t)0;
 
-	int ejnum = 0, ejnumhalf = 0;
+        int ejnum = 0, ejnumhalf = 0;
+        #pragma vector aligned
+        #pragma ivdep
         for (int jj = 0; jj < jnum; jj++) {
           int j = jlist[jj];
           j &= NEIGHMASK;
@@ -360,117 +329,115 @@
           const flt_t delz = x[j].z - ztmp;
           int jtype, ijtype;
           if (!ONETYPE) {
-	    jtype = x[j].w;
-	    ijtype = itype_offset + jtype;
-	    cutsq = p2[ijtype].cutsq;
-	  } 
+            jtype = x[j].w;
+            ijtype = itype_offset + jtype;
+            cutsq = p2[ijtype].cutsq;
+          }
           const flt_t rsq1 = delx * delx + dely * dely + delz * delz;
           if (rsq1 < cutsq) {
-	    tdelx[ejnum] = delx;
-	    tdely[ejnum] = dely;
-	    tdelz[ejnum] = delz;
-	    trsq[ejnum] = rsq1;
-	    tj[ejnum] = j;
-	    if (!ONETYPE) tjtype[ejnum] = jtype;
-	    ejnum++;
-	    if (jj < jnumhalf) ejnumhalf++;
-	  }
-	}
-	int ejnum_pad = ejnum;
-	
-	while ( (ejnum_pad % pad_width) != 0) {
-	  tdelx[ejnum_pad] = (flt_t)0.0;
-	  tdely[ejnum_pad] = (flt_t)0.0;
-	  tdelz[ejnum_pad] = (flt_t)0.0;
-	  trsq[ejnum_pad] = p2[3].cutsq + (flt_t)1.0;
-	  tj[ejnum_pad] = nall;
-	  if (!ONETYPE) tjtype[ejnum_pad] = 0;
-	  ejnum_pad++;
-	}
-	
+            tdelx[ejnum] = delx;
+            tdely[ejnum] = dely;
+            tdelz[ejnum] = delz;
+            trsq[ejnum] = rsq1;
+            tj[ejnum] = j;
+            if (!ONETYPE) tjtype[ejnum] = jtype;
+            ejnum++;
+            if (jj < jnumhalf) ejnumhalf++;
+          }
+        }
+        int ejnum_pad = ejnum;
+
+        while ( (ejnum_pad % pad_width) != 0) {
+          tdelx[ejnum_pad] = (flt_t)0.0;
+          tdely[ejnum_pad] = (flt_t)0.0;
+          tdelz[ejnum_pad] = (flt_t)0.0;
+          trsq[ejnum_pad] = p2[3].cutsq + (flt_t)1.0;
+          tj[ejnum_pad] = nall;
+          if (!ONETYPE) tjtype[ejnum_pad] = 0;
+          ejnum_pad++;
+        }
+
         #if defined(LMP_SIMD_COMPILER)
-	#pragma vector aligned
-		#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
-					 sv0, sv1, sv2, sv3, sv4, sv5)
-	#endif
+        #pragma vector aligned
+        #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl)
+        #endif
         for (int jj = 0; jj < ejnum_pad; jj++) {
           acc_t fjxtmp, fjytmp, fjztmp, fjtmp;
           fjxtmp = fjytmp = fjztmp = (acc_t)0.0;
           if (EFLAG) fjtmp = (acc_t)0.0;
-	  int ijtype;
+          int ijtype;
 
-          const flt_t delx = tdelx[jj];
-          const flt_t dely = tdely[jj];
-          const flt_t delz = tdelz[jj];
-	  if (!ONETYPE) ijtype = tjtype[jj] + itype_offset;
+          if (!ONETYPE) ijtype = tjtype[jj] + itype_offset;
           const flt_t rsq1 = trsq[jj];
 
           const flt_t rinvsq1 = (flt_t)1.0 / rsq1;
           const flt_t r1 = (flt_t)1.0/sqrt(rinvsq1);
-	  if (!ONETYPE) cut = p2f[ijtype].cut;
+          if (!ONETYPE) cut = p2f[ijtype].cut;
           const flt_t rainv1 = (flt_t)1.0 / (r1 - cut);
-	  
-	  // two-body interactions, skip half of them
-	  flt_t rp, rq;
-	  if (SPQ == 1) {
-	    rp = r1 * r1;
-	    rp *= rp;
-	    rp = (flt_t)1.0 / rp;
-	    rq = (flt_t)1.0;
-	  } else {
+
+          // two-body interactions, skip half of them
+          flt_t rp, rq;
+          if (SPQ == 1) {
+            rp = r1 * r1;
+            rp *= rp;
+            rp = (flt_t)1.0 / rp;
+            rq = (flt_t)1.0;
+          } else {
             if (!ONETYPE) {
               powerp = p2f[ijtype].powerp;
-	      powerq = p2f[ijtype].powerq;
+              powerq = p2f[ijtype].powerq;
             }
-	    rp = std::pow(r1, powerp);
-	    rq = std::pow(r1, powerq);
-	  }
+            rp = std::pow(r1, powerp);
+            rq = std::pow(r1, powerq);
+          }
 
-	  if (!ONETYPE) {
+          if (!ONETYPE) {
             sigma = p2f[ijtype].sigma;
-	    c1 = p2f2[ijtype].c1;
-	    c2 = p2f2[ijtype].c2;
-	    c3 = p2f2[ijtype].c3; 
-	    c4 = p2f2[ijtype].c4;
+            c1 = p2f2[ijtype].c1;
+            c2 = p2f2[ijtype].c2;
+            c3 = p2f2[ijtype].c3;
+            c4 = p2f2[ijtype].c4;
           }
 
-	  const flt_t rainvsq = rainv1 * rainv1 * r1;
-	  flt_t expsrainv = exp(sigma * rainv1);
-	  if (jj >= ejnumhalf) expsrainv = (flt_t)0.0;
-	  const flt_t fpair = (c1 * rp - c2 * rq + (c3 * rp - c4 * rq) * 
-			       rainvsq) * expsrainv * rinvsq1;
-
-	  fxtmp -= delx * fpair;
-	  fytmp -= dely * fpair;
-	  fztmp -= delz * fpair;
-	  fjxtmp += delx * fpair;
-	  fjytmp += dely * fpair;
-	  fjztmp += delz * fpair;
-
-	  if (EVFLAG) {
-	    if (EFLAG) {
-	      flt_t evdwl;
-	      if (!ONETYPE) {
-		c5 = p2e[ijtype].c5;
-		c6 = p2e[ijtype].c6;
-	      }
-	      evdwl = (c5 * rp - c6 * rq) * expsrainv;
-	      sevdwl += evdwl;
-	      if (eatom) {
-		fwtmp += (acc_t)0.5 * evdwl;
-		fjtmp += (acc_t)0.5 * evdwl;
-	      }
-	    }
-	    IP_PRE_ev_tally_nbor(vflag, (flt_t)1.0, fpair,
-				 -delx, -dely, -delz);
-	  }
+          const flt_t rainvsq = rainv1 * rainv1 * r1;
+          flt_t expsrainv = exp(sigma * rainv1);
+          if (jj >= ejnumhalf) expsrainv = (flt_t)0.0;
+          const flt_t fpair = (c1 * rp - c2 * rq + (c3 * rp - c4 * rq) *
+                               rainvsq) * expsrainv * rinvsq1;
+
+          const flt_t delx = tdelx[jj];
+          const flt_t dely = tdely[jj];
+          const flt_t delz = tdelz[jj];
+          const flt_t fpx = fpair * delx;
+          fxtmp -= fpx;
+          fjxtmp += fpx;
+          const flt_t fpy = fpair * dely;
+          fytmp -= fpy;
+          fjytmp += fpy;
+          const flt_t fpz = fpair * delz;
+          fztmp -= fpz;
+          fjztmp += fpz;
+
+          if (EFLAG) {
+            flt_t evdwl;
+            if (!ONETYPE) {
+              c5 = p2e[ijtype].c5;
+              c6 = p2e[ijtype].c6;
+            }
+            evdwl = (c5 * rp - c6 * rq) * expsrainv;
+            sevdwl += evdwl;
+            if (eatom) {
+              fwtmp += (flt_t)0.5 * evdwl;
+              fjtmp += (flt_t)0.5 * evdwl;
+            }
+          }
 
-	  /*---------------------------------------------*/
+          /*---------------------------------------------*/
 
-	  int ijkoff;
-	  if (!ONETYPE) {
+          int ijkoff;
+          if (!ONETYPE) {
             sigma_gamma = p2[ijtype].sigma_gamma;
-	    ijkoff = ijtype * ntypes;
+            ijkoff = ijtype * ntypes;
           }
 
           flt_t gsrainv1 = sigma_gamma * rainv1;
@@ -479,15 +446,15 @@
 
           for (int kk = 0; kk < ejnum; kk++) {
             int iktype, ijktype;
-	    if (!ONETYPE) {
+            if (!ONETYPE) {
               iktype = tjtype[kk];
-	      ijktype = ijkoff + iktype;
-	      iktype += itype_offset;
-	      cut = p2[iktype].cut;
-	      sigma_gamma = p2[iktype].sigma_gamma;
-	      costheta = p3[ijktype].costheta;
-	      lambda_epsilon = p3[ijktype].lambda_epsilon;
-	      lambda_epsilon2 = p3[ijktype].lambda_epsilon2;
+              ijktype = ijkoff + iktype;
+              iktype += itype_offset;
+              cut = p2[iktype].cut;
+              sigma_gamma = p2[iktype].sigma_gamma;
+              costheta = p3[ijktype].costheta;
+              lambda_epsilon = p3[ijktype].lambda_epsilon;
+              lambda_epsilon2 = p3[ijktype].lambda_epsilon2;
             }
 
             flt_t delr2[3];
@@ -496,95 +463,88 @@
             delr2[2] = tdelz[kk];
             const flt_t rsq2 = trsq[kk];
 
-	    const flt_t rinvsq2 = (flt_t)1.0 / rsq2;
-	    const flt_t r2 = (flt_t)1.0 / sqrt(rinvsq2);
-	    const flt_t rainv2 = (flt_t)1.0 / (r2 - cut);
-	    const flt_t gsrainv2 = sigma_gamma * rainv2;
-	    const flt_t gsrainvsq2 = gsrainv2 * rainv2 / r2;
-	    const flt_t expgsrainv2 = exp(gsrainv2);
+            const flt_t rinvsq2 = (flt_t)1.0 / rsq2;
+            const flt_t r2 = (flt_t)1.0 / sqrt(rinvsq2);
+            const flt_t rainv2 = (flt_t)1.0 / (r2 - cut);
+            const flt_t gsrainv2 = sigma_gamma * rainv2;
+            const flt_t gsrainvsq2 = gsrainv2 * rainv2 / r2;
+            const flt_t expgsrainv2 = exp(gsrainv2);
 
-	    const flt_t rinv12 = (flt_t)1.0 / (r1 * r2);
-	    const flt_t cs = (delx * delr2[0] + dely * delr2[1] +
+            const flt_t rinv12 = (flt_t)1.0 / (r1 * r2);
+            const flt_t cs = (delx * delr2[0] + dely * delr2[1] +
                               delz * delr2[2]) * rinv12;
-	    const flt_t delcs = cs - costheta;
-	    const flt_t delcssq = delcs*delcs;
+            const flt_t delcs = cs - costheta;
+            const flt_t delcssq = delcs*delcs;
 
-	    flt_t kfactor;
-	    if (jj == kk || jj >= ejnum) kfactor = (flt_t)0.0;
-	    else kfactor = (flt_t)1.0;
-
-	    const flt_t facexp = expgsrainv1*expgsrainv2*kfactor;
-	    const flt_t facrad = lambda_epsilon * facexp * delcssq;
-	    const flt_t frad1 = facrad*gsrainvsq1;
-	    const flt_t frad2 = facrad*gsrainvsq2;
-	    const flt_t facang = lambda_epsilon2 * facexp * delcs;
-	    const flt_t facang12 = rinv12*facang;
-	    const flt_t csfacang = cs*facang;
-	    const flt_t csfac1 = rinvsq1*csfacang;
-
-	    const flt_t fjx = delx*(frad1+csfac1)-delr2[0]*facang12;
-	    const flt_t fjy = dely*(frad1+csfac1)-delr2[1]*facang12;
-	    const flt_t fjz = delz*(frad1+csfac1)-delr2[2]*facang12;
-
-	    fxtmp -= fjx;
-	    fytmp -= fjy;
-	    fztmp -= fjz;
-	    fjxtmp += fjx;
-	    fjytmp += fjy;
-	    fjztmp += fjz;
-
-	    if (EVFLAG) {
-	      if (EFLAG) {
-	        const flt_t evdwl = facrad * (flt_t)0.5;
-		sevdwl += evdwl;
-		if (eatom) {
-		  fwtmp += (acc_t)0.33333333 * evdwl;
-		  fjtmp += (acc_t)0.33333333 * facrad;
-		}
-	      }
-	      IP_PRE_ev_tally_nbor3v(vflag, fjx, fjy, fjz,
-				     delx, dely, delz);
-	    }
-	  } // for kk
-	  const int j = tj[jj];
+            flt_t kfactor;
+            if (jj == kk || jj >= ejnum) kfactor = (flt_t)0.0;
+            else kfactor = (flt_t)1.0;
+
+            const flt_t facexp = expgsrainv1*expgsrainv2*kfactor;
+            const flt_t facrad = lambda_epsilon * facexp * delcssq;
+            const flt_t frad1 = facrad*gsrainvsq1;
+            const flt_t frad2 = facrad*gsrainvsq2;
+            const flt_t facang = lambda_epsilon2 * facexp * delcs;
+            const flt_t facang12 = rinv12*facang;
+            const flt_t csfacang = cs*facang;
+            const flt_t csfac1 = rinvsq1*csfacang;
+
+            const flt_t fjx = delx*(frad1+csfac1)-delr2[0]*facang12;
+            const flt_t fjy = dely*(frad1+csfac1)-delr2[1]*facang12;
+            const flt_t fjz = delz*(frad1+csfac1)-delr2[2]*facang12;
+
+            fxtmp -= fjx;
+            fytmp -= fjy;
+            fztmp -= fjz;
+            fjxtmp += fjx;
+            fjytmp += fjy;
+            fjztmp += fjz;
+
+            if (EFLAG) {
+              const flt_t evdwl = facrad * (flt_t)0.5;
+              sevdwl += evdwl;
+              if (eatom) {
+                fwtmp += (acc_t)0.33333333 * evdwl;
+                fjtmp += (acc_t)0.33333333 * facrad;
+              }
+            }
+          } // for kk
+          const int j = tj[jj];
           f[j].x += fjxtmp;
           f[j].y += fjytmp;
           f[j].z += fjztmp;
-          if (EFLAG) 
-	    if (eatom) f[j].w += fjtmp;
+          if (EFLAG)
+            if (eatom) f[j].w += fjtmp;
         } // for jj
 
         f[i].x += fxtmp;
         f[i].y += fytmp;
         f[i].z += fztmp;
-        IP_PRE_ev_tally_atom(EVFLAG, EFLAG, vflag, f, fwtmp);
+
+        if (EFLAG) {
+          f[i].w += fwtmp;
+          oevdwl += sevdwl;
+        }
       } // for ii
 
-      #ifndef _LMP_INTEL_OFFLOAD
-      if (vflag == 2)
-      #endif
-      {
-        #if defined(_OPENMP)
-        #pragma omp barrier
-        #endif
-        IP_PRE_fdotr_acc_force(1, EVFLAG,  EFLAG, vflag, eatom, nall,
-			       nlocal, minlocal, nthreads, f_start, f_stride,
-			       x, offload);
-      }
+      IP_PRE_fdotr_reduce_omp(1, nall, minlocal, nthreads, f_start, f_stride,
+                              x, offload, vflag, ov0, ov1, ov2, ov3, ov4, ov5);
     } // end omp
-    if (EVFLAG) {
-      if (EFLAG) {
-        ev_global[0] = oevdwl;
-        ev_global[1] = (acc_t)0.0;
-      }
-      if (vflag) {
-        ev_global[2] = ov0;
-        ev_global[3] = ov1;
-        ev_global[4] = ov2;
-        ev_global[5] = ov3;
-        ev_global[6] = ov4;
-        ev_global[7] = ov5;
-      }
+
+    IP_PRE_fdotr_reduce(1, nall, nthreads, f_stride, vflag,
+                        ov0, ov1, ov2, ov3, ov4, ov5);
+
+    if (EFLAG) {
+      ev_global[0] = oevdwl;
+      ev_global[1] = (acc_t)0.0;
+    }
+    if (vflag) {
+      ev_global[2] = ov0;
+      ev_global[3] = ov1;
+      ev_global[4] = ov2;
+      ev_global[5] = ov3;
+      ev_global[6] = ov4;
+      ev_global[7] = ov5;
     }
     #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
     *timer_compute = MIC_Wtime() - *timer_compute;
@@ -595,13 +555,13 @@
   else
     fix->stop_watch(TIME_HOST_PAIR);
 
-  if (EVFLAG)
+  if (EFLAG || vflag)
     fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
   else
     fix->add_result_array(f_start, 0, offload);
 }
 
-#else 
+#else
 
 /* ----------------------------------------------------------------------
 
@@ -614,11 +574,11 @@
 
 ------------------------------------------------------------------------- */
 
-template <int SPQ,int ONETYPE,int EVFLAG,int EFLAG,class flt_t,class acc_t>
+template <int SPQ,int ONETYPE,int EFLAG,class flt_t,class acc_t>
 void PairSWIntel::eval(const int offload, const int vflag,
                        IntelBuffers<flt_t,acc_t> *buffers,
-                       const ForceConst<flt_t> &fc, const int astart, 
-		       const int aend, const int pad_width)
+                       const ForceConst<flt_t> &fc, const int astart,
+                       const int aend, const int pad_width)
 {
   typedef typename SIMD_type<flt_t>::SIMD_vec SIMD_flt_t;
   typedef typename SIMD_type<acc_t>::SIMD_vec SIMD_acc_t;
@@ -659,7 +619,7 @@
 
   // Determine how much data to transfer
   int x_size, q_size, f_stride, ev_size, separate_flag;
-  IP_PRE_get_transfern(ago, /* NEWTON_PAIR*/ 1, EVFLAG, EFLAG, vflag,
+  IP_PRE_get_transfern(ago, /* NEWTON_PAIR*/ 1, EFLAG, vflag,
                        buffers, offload, fix, separate_flag,
                        x_size, q_size, ev_size, f_stride);
 
@@ -686,7 +646,7 @@
     in(ccachei,ccachej,ccachef:length(0) alloc_if(0) free_if(0)) \
     in(ccache_stride,nthreads,inum,nall,ntypes,vflag,eatom,offload) \
     in(astart,nlocal,f_stride,minlocal,separate_flag,pad_width) \
-    in(ccache_stride3)						\
+    in(ccache_stride3)                                          \
     out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
     out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
     out(timer_compute:length(1) alloc_if(0) free_if(0)) \
@@ -701,19 +661,17 @@
                               f_stride, x, 0);
 
     acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
-    if (EVFLAG) {
-      oevdwl = (acc_t)0;
-      if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
-    }
+    if (EFLAG) oevdwl = (acc_t)0;
+    if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
 
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) \
-      shared(f_start,f_stride,nlocal,nall,minlocal) \
-      reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
+    #pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
     #endif
     {
-      int iifrom, iito, tid;
-      IP_PRE_omp_range_id_vec(iifrom, iito, tid, inum, nthreads, swidth);
+      int iifrom, iip, iito, tid;
+      IP_PRE_omp_stride_id_vec(iifrom, iip, iito, tid, inum, nthreads,
+                               swidth);
+
       iifrom += astart;
       iito += astart;
 
@@ -734,22 +692,22 @@
       SIMD_flt_t cutsq, cut, powerp, powerq, sigma, c1, c2, c3,c4, c5, c6;
       SIMD_flt_t sigma_gamma, costheta, lambda_epsilon, lambda_epsilon2;
       if (ONETYPE) {
-	cutsq = SIMD_set(p2[3].cutsq);
-	cut = SIMD_set(p2f[3].cut);
-	sigma = SIMD_set(p2f[3].sigma);
-	c1 = SIMD_set(p2f2[3].c1);
-	c2 = SIMD_set(p2f2[3].c2);
-	c3 = SIMD_set(p2f2[3].c3);
-	c4 = SIMD_set(p2f2[3].c4);
-	sigma_gamma = SIMD_set(p2[3].sigma_gamma);
-	costheta = SIMD_set(p3[7].costheta);
-	lambda_epsilon = SIMD_set(p3[7].lambda_epsilon);
-	lambda_epsilon2 = SIMD_set(p3[7].lambda_epsilon2);
-	if (SPQ == 0) {
-	  powerp = SIMD_set(p2f[3].powerp);
-	  powerq = SIMD_set(p2f[3].powerq);
-	}
-	if (EFLAG) {
+        cutsq = SIMD_set(p2[3].cutsq);
+        cut = SIMD_set(p2f[3].cut);
+        sigma = SIMD_set(p2f[3].sigma);
+        c1 = SIMD_set(p2f2[3].c1);
+        c2 = SIMD_set(p2f2[3].c2);
+        c3 = SIMD_set(p2f2[3].c3);
+        c4 = SIMD_set(p2f2[3].c4);
+        sigma_gamma = SIMD_set(p2[3].sigma_gamma);
+        costheta = SIMD_set(p3[7].costheta);
+        lambda_epsilon = SIMD_set(p3[7].lambda_epsilon);
+        lambda_epsilon2 = SIMD_set(p3[7].lambda_epsilon2);
+        if (SPQ == 0) {
+          powerp = SIMD_set(p2f[3].powerp);
+          powerq = SIMD_set(p2f[3].powerq);
+        }
+        if (EFLAG) {
           c5 = SIMD_set(p2e[3].c5);
           c6 = SIMD_set(p2e[3].c6);
         }
@@ -757,130 +715,120 @@
 
       SIMD_int ilist = SIMD_set(0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15);
       const SIMD_int goffset = SIMD_set(0,16,32,48,64,80,96,112,128,
-					144,160,176,192,208,224,240);
+                                        144,160,176,192,208,224,240);
       ilist = ilist + iifrom;
       acc_t * const dforce = &(f[0].x);
-      for (int i = iifrom; i < iito; i += swidth) {
-	SIMD_mask imask = ilist < iito;
-	SIMD_flt_t xtmp, ytmp, ztmp;
-	SIMD_int itype, itype_offset;
-
-	if (ONETYPE)
-	  SIMD_atom_gather(imask, &(x[i].x), goffset, xtmp, ytmp, ztmp);
-	else {
-	  SIMD_atom_gather(imask, &(x[i].x), goffset, xtmp, ytmp, ztmp, itype);
-	  itype_offset = itype * ntypes;
-	}
-
-	#ifdef OUTER_CHUNK
-	const int* ng = firstneigh + cnumneigh[i] - swidth;
-	#else
+      for (int i = iifrom; i < iito; i += iip) {
+        SIMD_mask imask = ilist < iito;
+        SIMD_flt_t xtmp, ytmp, ztmp;
+        SIMD_int itype, itype_offset;
+
+        if (ONETYPE)
+          SIMD_atom_gather(imask, &(x[i].x), goffset, xtmp, ytmp, ztmp);
+        else {
+          SIMD_atom_gather(imask, &(x[i].x), goffset, xtmp, ytmp, ztmp, itype);
+          itype_offset = itype * ntypes;
+        }
+
+        #ifdef OUTER_CHUNK
+        const int* ng = firstneigh + cnumneigh[i] - swidth;
+        #else
         SIMD_int ng = SIMD_load(cnumneigh + i);
-	ng = ng - 1;
-	#endif
-	const SIMD_int jnum = SIMD_loadz(imask, numneigh + i);
-	const SIMD_int jnumhalf = SIMD_loadz(imask, numneighhalf + i);
-	const int jnum_max = SIMD_max(jnum);
-
-	SIMD_acc_t fxtmp = SIMD_set((acc_t)0);
-	SIMD_acc_t fytmp = SIMD_set((acc_t)0);
-	SIMD_acc_t fztmp = SIMD_set((acc_t)0);
-	SIMD_acc_t fwtmp, fxtmp2, fytmp2, fztmp2, fwtmp2;
-	if (is_same<flt_t,acc_t>::value == 0) {
-	  fxtmp2 = SIMD_set((acc_t)0);
-	  fytmp2 = SIMD_set((acc_t)0);
-	  fztmp2 = SIMD_set((acc_t)0);
+        ng = ng - 1;
+        #endif
+        const SIMD_int jnum = SIMD_loadz(imask, numneigh + i);
+        const SIMD_int jnumhalf = SIMD_loadz(imask, numneighhalf + i);
+        const int jnum_max = SIMD_max(jnum);
+
+        SIMD_acc_t fxtmp = SIMD_set((acc_t)0);
+        SIMD_acc_t fytmp = SIMD_set((acc_t)0);
+        SIMD_acc_t fztmp = SIMD_set((acc_t)0);
+        SIMD_acc_t fwtmp, fxtmp2, fytmp2, fztmp2, fwtmp2;
+        if (is_same<flt_t,acc_t>::value == 0) {
+          fxtmp2 = SIMD_set((acc_t)0);
+          fytmp2 = SIMD_set((acc_t)0);
+          fztmp2 = SIMD_set((acc_t)0);
           if (EFLAG) fwtmp2 = SIMD_set((acc_t)0);
-	}
+        }
 
-        SIMD_acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
-        if (EVFLAG) {
-          if (EFLAG) {
-            fwtmp = SIMD_set((acc_t)0);
-	    sevdwl = SIMD_set((acc_t)0);
-          }
-          if (vflag==1) {
-            sv0 = SIMD_set((acc_t)0);
-	    sv1 = SIMD_set((acc_t)0);
-	    sv2 = SIMD_set((acc_t)0);
-	    sv3 = SIMD_set((acc_t)0);
-	    sv4 = SIMD_set((acc_t)0);
-	    sv5 = SIMD_set((acc_t)0);
-          }
+        SIMD_acc_t sevdwl;
+        if (EFLAG) {
+          fwtmp = SIMD_set((acc_t)0);
+          sevdwl = SIMD_set((acc_t)0);
         }
 
-	SIMD_int ejnum = SIMD_set(0);
-	SIMD_int ejnumhalf = SIMD_set(0);
-	SIMD_int coffset = SIMD_set(0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 
-				    11, 12, 13, 14, 15);
+        SIMD_int ejnum = SIMD_set(0);
+        SIMD_int ejnumhalf = SIMD_set(0);
+        SIMD_int coffset = SIMD_set(0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10,
+                                    11, 12, 13, 14, 15);
         for (int jj = 0; jj < jnum_max; jj++) {
           SIMD_mask jmask = jj < jnum;
 
-	  #ifdef OUTER_CHUNK
-	  ng += swidth;
-	  SIMD_int j = SIMD_load(ng);
-	  #else
-	  ng = ng + 1;
-	  SIMD_int j = SIMD_gather(jmask, firstneigh, ng);
-	  #endif
+          #ifdef OUTER_CHUNK
+          ng += swidth;
+          SIMD_int j = SIMD_load(ng);
+          #else
+          ng = ng + 1;
+          SIMD_int j = SIMD_gather(jmask, firstneigh, ng);
+          #endif
           j = j & SIMD_set(NEIGHMASK);
-	  const SIMD_int joffset = j << 4;
+          const SIMD_int joffset = j << 4;
+
+          SIMD_flt_t delx, dely, delz;
+          SIMD_int jtype, ijtype;
+          if (ONETYPE)
+            SIMD_atom_gather(jmask, &(x[0].x), joffset, delx, dely, delz);
+          else {
+            SIMD_atom_gather(jmask, &(x[0].x), joffset, delx, dely, delz,
+                             jtype);
+            ijtype = (jtype + itype_offset) << 2;
+            cutsq = SIMD_gather(jmask, &(p2[0].cutsq), ijtype);
+          }
 
-	  SIMD_flt_t delx, dely, delz;
-	  SIMD_int jtype, ijtype;
-	  if (ONETYPE)
-	    SIMD_atom_gather(jmask, &(x[0].x), joffset, delx, dely, delz);
-	  else {
-	    SIMD_atom_gather(jmask, &(x[0].x), joffset, delx, dely, delz, 
-			     jtype);
-	    ijtype = (jtype + itype_offset) << 2;
-	    cutsq = SIMD_gather(jmask, &(p2[0].cutsq), ijtype);
-	  }
-
-	  delx = delx - xtmp;
-	  dely = dely - ytmp;
-	  delz = delz - ztmp;
+          delx = delx - xtmp;
+          dely = dely - ytmp;
+          delz = delz - ztmp;
           SIMD_flt_t rsq1 = delx * delx;
-	  rsq1 = SIMD_fma(dely, dely, rsq1);
-	  rsq1 = SIMD_fma(delz, delz, rsq1);
+          rsq1 = SIMD_fma(dely, dely, rsq1);
+          rsq1 = SIMD_fma(delz, delz, rsq1);
+
+          const SIMD_mask rmask = SIMD_lt(jmask, rsq1, cutsq);
+          SIMD_scatter(rmask, tdelx, coffset, delx);
+          SIMD_scatter(rmask, tdely, coffset, dely);
+          SIMD_scatter(rmask, tdelz, coffset, delz);
+          SIMD_scatter(rmask, trsq, coffset, rsq1);
+          SIMD_scatter(rmask, tj, coffset, j);
+          if (!ONETYPE) SIMD_scatter(rmask, tjtype, coffset, jtype);
+          ejnum = SIMD_add(rmask, ejnum, 1);
+          coffset = SIMD_add(rmask, coffset, swidth);
+          const SIMD_mask hmask = SIMD_lt(rmask, SIMD_set(jj), jnumhalf);
+          ejnumhalf = SIMD_add(hmask, ejnumhalf, 1);
+        }
 
-	  const SIMD_mask rmask = SIMD_lt(jmask, rsq1, cutsq);
-	  SIMD_scatter(rmask, tdelx, coffset, delx);
-	  SIMD_scatter(rmask, tdely, coffset, dely);
-	  SIMD_scatter(rmask, tdelz, coffset, delz);
-	  SIMD_scatter(rmask, trsq, coffset, rsq1);
-	  SIMD_scatter(rmask, tj, coffset, j);
-	  if (!ONETYPE) SIMD_scatter(rmask, tjtype, coffset, jtype);
-	  ejnum = SIMD_add(rmask, ejnum, 1);
-	  coffset = SIMD_add(rmask, coffset, swidth);
-	  const SIMD_mask hmask = SIMD_lt(rmask, SIMD_set(jj), jnumhalf);
-	  ejnumhalf = SIMD_add(hmask, ejnumhalf, 1);
-	}
-
-	const int ejnum_max = SIMD_max(ejnum);
-	const int ejnumhalf_max = SIMD_max(ejnumhalf);
-	memset(tf, 0, ejnum_max * sizeof(acc_t) * swidth * 3);
+        const int ejnum_max = SIMD_max(ejnum);
+        const int ejnumhalf_max = SIMD_max(ejnumhalf);
+        memset(tf, 0, ejnum_max * sizeof(acc_t) * swidth * 3);
         for (int jj = 0; jj < ejnum_max; jj++) {
           SIMD_int ijtype;
-	  const int coffset = jj * swidth;
-	  if (!ONETYPE) {
-	    ijtype = SIMD_load(tjtype + coffset);
-	    ijtype = (ijtype + itype_offset) << 2;
-	    cut = SIMD_gather(&(p2f[0].cut), ijtype);
-	  }
-
-	  SIMD_acc_t fjxtmp = SIMD_set((acc_t)0);
-	  SIMD_acc_t fjytmp = SIMD_set((acc_t)0);
-	  SIMD_acc_t fjztmp = SIMD_set((acc_t)0);
-	  SIMD_acc_t fjtmp, fjxtmp2, fjytmp2, fjztmp2, fjtmp2;
+          const int coffset = jj * swidth;
+          if (!ONETYPE) {
+            ijtype = SIMD_load(tjtype + coffset);
+            ijtype = (ijtype + itype_offset) << 2;
+            cut = SIMD_gather(&(p2f[0].cut), ijtype);
+          }
+
+          SIMD_acc_t fjxtmp = SIMD_set((acc_t)0);
+          SIMD_acc_t fjytmp = SIMD_set((acc_t)0);
+          SIMD_acc_t fjztmp = SIMD_set((acc_t)0);
+          SIMD_acc_t fjtmp, fjxtmp2, fjytmp2, fjztmp2, fjtmp2;
           if (EFLAG) fjtmp = SIMD_set((acc_t)0.0);
 
-	  if (is_same<flt_t,acc_t>::value == 0) {
-	    fjxtmp2 = SIMD_set((acc_t)0);
-	    fjytmp2 = SIMD_set((acc_t)0);
-	    fjztmp2 = SIMD_set((acc_t)0);
-	    if (EFLAG) fjtmp2 = SIMD_set((acc_t)0.0);
-	  }
+          if (is_same<flt_t,acc_t>::value == 0) {
+            fjxtmp2 = SIMD_set((acc_t)0);
+            fjytmp2 = SIMD_set((acc_t)0);
+            fjztmp2 = SIMD_set((acc_t)0);
+            if (EFLAG) fjtmp2 = SIMD_set((acc_t)0.0);
+          }
 
           const SIMD_flt_t delx = SIMD_load(tdelx + coffset);
           const SIMD_flt_t dely = SIMD_load(tdely + coffset);
@@ -888,251 +836,223 @@
           const SIMD_flt_t rsq1 = SIMD_load(trsq + coffset);
 
           const SIMD_flt_t rinvsq1 = SIMD_rcp(rsq1);
-          const SIMD_flt_t r1 = SIMD_invsqrt(rinvsq1); 
+          const SIMD_flt_t r1 = SIMD_invsqrt(rinvsq1);
           const SIMD_flt_t rainv1 = SIMD_rcp(r1 - cut);
-	  
-	  // two-body interactions, skip half of them
-	  if (jj < ejnumhalf_max) {
+
+          // two-body interactions, skip half of them
+          if (jj < ejnumhalf_max) {
             SIMD_flt_t rp, rq;
-	    if (SPQ == 1) {
+            if (SPQ == 1) {
               rp = r1 * r1;
-	      rp = rp * rp;
-	      rp = SIMD_rcp(rp);
-	      rq = SIMD_set((flt_t)1.0);
+              rp = rp * rp;
+              rp = SIMD_rcp(rp);
+              rq = SIMD_set((flt_t)1.0);
             } else {
-	      if (!ONETYPE) {
-		powerp = SIMD_gather(&(p2f[0].powerp), ijtype);
-		powerq = SIMD_gather(&(p2f[0].powerq), ijtype);
-	      }
-	      rp = SIMD_pow(r1, powerp);
-	      rq = SIMD_pow(r1, powerq);
-	    }
-
-	    if (!ONETYPE) {
-	      sigma = SIMD_gather(&(p2f[0].sigma), ijtype);
-	      c1 = SIMD_gather(&(p2f2[0].c1), ijtype);
-	      c2 = SIMD_gather(&(p2f2[0].c2), ijtype);
-	      c3 = SIMD_gather(&(p2f2[0].c3), ijtype);
-	      c4 = SIMD_gather(&(p2f2[0].c4), ijtype);
-	    }
-
-	    const SIMD_flt_t rainvsq = rainv1 * rainv1 * r1;
-	    const SIMD_flt_t expsrainv = SIMD_exp(sigma * rainv1);
-	    const SIMD_flt_t fpair = (c1 * rp - c2 * rq + (c3 * rp - c4 * rq) *
-				      rainvsq) * expsrainv * rinvsq1;
-
-	    const SIMD_flt_t fjx = delx * fpair;
-	    const SIMD_flt_t fjy = dely * fpair;
-	    const SIMD_flt_t fjz = delz * fpair;
-
-	    const SIMD_mask hmask = jj < ejnumhalf;
-	    SIMD_accumulate3(hmask, fjx, fjy, fjz, fxtmp, fytmp, fztmp,
-			     fjxtmp, fjytmp, fjztmp, fxtmp2, fytmp2,
-			     fztmp2, fjxtmp2, fjytmp2, fjztmp2); 
-          
-	    if (EVFLAG) {
-	      if (EFLAG) {
-	        if (!ONETYPE) {
-	          c5 = SIMD_gather(&(p2e[0].c5), ijtype);
-	          c6 = SIMD_gather(&(p2e[0].c6), ijtype);
-                }            
-	        SIMD_flt_t evdwl;
-		evdwl = (c5 * rp - c6 * rq) * expsrainv;
-		SIMD_acc_energy3(hmask, evdwl, eatom, sevdwl, fwtmp, fjtmp,
-                                 fwtmp2, fjtmp2);
-	      }
-	      SIMD_ev_tally_nbor(hmask, vflag, (flt_t)1.0, fpair, delx, dely, 
-                                 delz, sv0, sv1, sv2, sv3, sv4, sv5);
-	    }
+              if (!ONETYPE) {
+                powerp = SIMD_gather(&(p2f[0].powerp), ijtype);
+                powerq = SIMD_gather(&(p2f[0].powerq), ijtype);
+              }
+              rp = SIMD_pow(r1, powerp);
+              rq = SIMD_pow(r1, powerq);
+            }
+
+            if (!ONETYPE) {
+              sigma = SIMD_gather(&(p2f[0].sigma), ijtype);
+              c1 = SIMD_gather(&(p2f2[0].c1), ijtype);
+              c2 = SIMD_gather(&(p2f2[0].c2), ijtype);
+              c3 = SIMD_gather(&(p2f2[0].c3), ijtype);
+              c4 = SIMD_gather(&(p2f2[0].c4), ijtype);
+            }
+
+            const SIMD_flt_t rainvsq = rainv1 * rainv1 * r1;
+            const SIMD_flt_t expsrainv = SIMD_exp(sigma * rainv1);
+            const SIMD_flt_t fpair = (c1 * rp - c2 * rq + (c3 * rp - c4 * rq) *
+                                      rainvsq) * expsrainv * rinvsq1;
+
+            const SIMD_flt_t fjx = delx * fpair;
+            const SIMD_flt_t fjy = dely * fpair;
+            const SIMD_flt_t fjz = delz * fpair;
+
+            const SIMD_mask hmask = jj < ejnumhalf;
+            SIMD_accumulate3(hmask, fjx, fjy, fjz, fxtmp, fytmp, fztmp,
+                             fjxtmp, fjytmp, fjztmp, fxtmp2, fytmp2,
+                             fztmp2, fjxtmp2, fjytmp2, fjztmp2);
+
+            if (EFLAG) {
+              if (!ONETYPE) {
+                c5 = SIMD_gather(&(p2e[0].c5), ijtype);
+                c6 = SIMD_gather(&(p2e[0].c6), ijtype);
+              }
+              SIMD_flt_t evdwl;
+              evdwl = (c5 * rp - c6 * rq) * expsrainv;
+              SIMD_acc_energy3(hmask, evdwl, eatom, sevdwl, fwtmp, fjtmp,
+                               fwtmp2, fjtmp2);
+            }
           }
 
-	  /*---------------------------------------------*/
-	  SIMD_int ijkoff;
-	  if (!ONETYPE) {
-	    sigma_gamma = SIMD_gather(&(p2[0].sigma_gamma), ijtype);
-	    ijkoff = ijtype * ntypes;
-	  }
+          /*---------------------------------------------*/
+          SIMD_int ijkoff;
+          if (!ONETYPE) {
+            sigma_gamma = SIMD_gather(&(p2[0].sigma_gamma), ijtype);
+            ijkoff = ijtype * ntypes;
+          }
           const SIMD_flt_t gsrainv1 = sigma_gamma * rainv1;
           const SIMD_flt_t gsrainvsq1 = gsrainv1 * rainv1 / r1;
           const SIMD_flt_t expgsrainv1 = SIMD_exp(gsrainv1);
 
-	  const SIMD_mask jmask = jj < ejnum;
+          const SIMD_mask jmask = jj < ejnum;
           for (int kk = jj+1; kk < ejnum_max; kk++) {
-	    SIMD_int iktype, ijktype;
-	    const int kcoffset = kk * swidth;
-	    if (!ONETYPE) {
-	      iktype = SIMD_load(tjtype + kcoffset);
-	      ijktype = ijkoff + (iktype << 2);
-	      iktype = (iktype + itype_offset) << 2;
-	      cut = SIMD_gather(&(p2[0].cut), iktype);
-	      sigma_gamma = SIMD_gather(&(p2[0].sigma_gamma), iktype);
-	      costheta = SIMD_gather(&(p3[0].costheta), ijktype);
-	      lambda_epsilon = SIMD_gather(&(p3[0].lambda_epsilon), ijktype);
-	      lambda_epsilon2 = SIMD_gather(&(p3[0].lambda_epsilon2), ijktype);
-	    }
-	    const SIMD_flt_t delr2x = SIMD_load(tdelx + kcoffset);
-	    const SIMD_flt_t delr2y = SIMD_load(tdely + kcoffset);
-	    const SIMD_flt_t delr2z = SIMD_load(tdelz + kcoffset);
-	    const SIMD_flt_t rsq2 = SIMD_load(trsq + kcoffset);
-
-	    const SIMD_flt_t rinvsq2 = SIMD_rcp(rsq2);
-	    const SIMD_flt_t r2 = SIMD_invsqrt(rinvsq2);
-	    const SIMD_flt_t rainv2 = SIMD_rcp(r2 - cut);
-	    const SIMD_flt_t gsrainv2 = sigma_gamma * rainv2;
-	    const SIMD_flt_t gsrainvsq2 = gsrainv2 * rainv2 / r2;
-	    const SIMD_flt_t expgsrainv2 = SIMD_exp(gsrainv2);
-	    const SIMD_flt_t rinv12 = SIMD_rcp(r1 * r2);
-	    const SIMD_flt_t cs = (delx * delr2x + dely * delr2y + 
+            SIMD_int iktype, ijktype;
+            const int kcoffset = kk * swidth;
+            if (!ONETYPE) {
+              iktype = SIMD_load(tjtype + kcoffset);
+              ijktype = ijkoff + (iktype << 2);
+              iktype = (iktype + itype_offset) << 2;
+              cut = SIMD_gather(&(p2[0].cut), iktype);
+              sigma_gamma = SIMD_gather(&(p2[0].sigma_gamma), iktype);
+              costheta = SIMD_gather(&(p3[0].costheta), ijktype);
+              lambda_epsilon = SIMD_gather(&(p3[0].lambda_epsilon), ijktype);
+              lambda_epsilon2 = SIMD_gather(&(p3[0].lambda_epsilon2), ijktype);
+            }
+            const SIMD_flt_t delr2x = SIMD_load(tdelx + kcoffset);
+            const SIMD_flt_t delr2y = SIMD_load(tdely + kcoffset);
+            const SIMD_flt_t delr2z = SIMD_load(tdelz + kcoffset);
+            const SIMD_flt_t rsq2 = SIMD_load(trsq + kcoffset);
+
+            const SIMD_flt_t rinvsq2 = SIMD_rcp(rsq2);
+            const SIMD_flt_t r2 = SIMD_invsqrt(rinvsq2);
+            const SIMD_flt_t rainv2 = SIMD_rcp(r2 - cut);
+            const SIMD_flt_t gsrainv2 = sigma_gamma * rainv2;
+            const SIMD_flt_t gsrainvsq2 = gsrainv2 * rainv2 / r2;
+            const SIMD_flt_t expgsrainv2 = SIMD_exp(gsrainv2);
+            const SIMD_flt_t rinv12 = SIMD_rcp(r1 * r2);
+            const SIMD_flt_t cs = (delx * delr2x + dely * delr2y +
                               delz * delr2z) * rinv12;
-	    const SIMD_flt_t delcs = cs - costheta;
-	    const SIMD_flt_t delcssq = delcs*delcs;
+            const SIMD_flt_t delcs = cs - costheta;
+            const SIMD_flt_t delcssq = delcs*delcs;
+
+            const SIMD_flt_t facexp = expgsrainv1*expgsrainv2;
+            const SIMD_flt_t facrad = lambda_epsilon * facexp * delcssq;
+            const SIMD_flt_t frad1 = facrad * gsrainvsq1;
+            const SIMD_flt_t frad2 = facrad * gsrainvsq2;
+            const SIMD_flt_t facang = lambda_epsilon2 * facexp * delcs;
+            const SIMD_flt_t facang12 = rinv12 * facang;
+            const SIMD_flt_t csfacang = cs * facang;
+
+            const SIMD_flt_t csfac1 = rinvsq1 * csfacang;
+            const SIMD_flt_t fjx = delx * (frad1 + csfac1)-delr2x*facang12;
+            const SIMD_flt_t fjy = dely * (frad1 + csfac1)-delr2y*facang12;
+            const SIMD_flt_t fjz = delz * (frad1 + csfac1)-delr2z*facang12;
+
+            const SIMD_flt_t csfac2 = rinvsq2 * csfacang;
+            SIMD_flt_t fkx = delx * facang12 - delr2x * (frad2 + csfac2);
+            SIMD_flt_t fky = dely * facang12 - delr2y * (frad2 + csfac2);
+            SIMD_flt_t fkz = delz * facang12 - delr2z * (frad2 + csfac2);
+
+            const SIMD_mask kmask = SIMD_lt(jmask, kk, ejnum);
+
+            SIMD_acc_cache3(kmask, fjx, fjy, fjz, fkx, fky, fkz, fxtmp, fytmp,
+                            fztmp, fjxtmp, fjytmp, fjztmp, fxtmp2, fytmp2,
+                            fztmp2, fjxtmp2, fjytmp2, fjztmp2,
+                            tf + kcoffset * 3, swidth);
+
+            if (EFLAG) {
+              SIMD_int k;
+              if (eatom) {
+                k = SIMD_load(tj + kcoffset);
+                k = k << 4;
+              }
+              SIMD_acc_three(kmask, facrad, eatom, sevdwl, fwtmp, fjtmp,
+                             fwtmp2, fjtmp2, k, dforce);
+            }
+          } // for kk
+          if (is_same<flt_t,acc_t>::value == 1)
+            SIMD_cache3(tf + coffset * 3, swidth, fjxtmp, fjytmp, fjztmp);
+          else
+            SIMD_cache3(tf + coffset * 3, swidth, fjxtmp, fjytmp, fjztmp,
+                        fjxtmp2, fjytmp2, fjztmp2);
 
-	    const SIMD_flt_t facexp = expgsrainv1*expgsrainv2;
-	    const SIMD_flt_t facrad = lambda_epsilon * facexp * delcssq;
-	    const SIMD_flt_t frad1 = facrad * gsrainvsq1;
-	    const SIMD_flt_t frad2 = facrad * gsrainvsq2;
-	    const SIMD_flt_t facang = lambda_epsilon2 * facexp * delcs;
-	    const SIMD_flt_t facang12 = rinv12 * facang;
-	    const SIMD_flt_t csfacang = cs * facang;
-
-	    const SIMD_flt_t csfac1 = rinvsq1 * csfacang;
-	    const SIMD_flt_t fjx = delx * (frad1 + csfac1)-delr2x*facang12;
-	    const SIMD_flt_t fjy = dely * (frad1 + csfac1)-delr2y*facang12;
-	    const SIMD_flt_t fjz = delz * (frad1 + csfac1)-delr2z*facang12;
-
-	    const SIMD_flt_t csfac2 = rinvsq2 * csfacang;
-	    SIMD_flt_t fkx = delx * facang12 - delr2x * (frad2 + csfac2);
-	    SIMD_flt_t fky = dely * facang12 - delr2y * (frad2 + csfac2);
-	    SIMD_flt_t fkz = delz * facang12 - delr2z * (frad2 + csfac2);
-
-	    const SIMD_mask kmask = SIMD_lt(jmask, kk, ejnum);
-
-	    SIMD_acc_cache3(kmask, fjx, fjy, fjz, fkx, fky, fkz, fxtmp, fytmp,
-			    fztmp, fjxtmp, fjytmp, fjztmp, fxtmp2, fytmp2,
-			    fztmp2, fjxtmp2, fjytmp2, fjztmp2, 
-			    tf + kcoffset * 3, swidth); 
-
-	    if (EVFLAG) {
-	      if (EFLAG) {
-		SIMD_int k;
-		if (eatom) {
-		  k = SIMD_load(tj + kcoffset);
-		  k = k << 4;
-		}
-		SIMD_acc_three(kmask, facrad, eatom, sevdwl, fwtmp, fjtmp,
-			       fwtmp2, fjtmp2, k, dforce);
-	      }
-	      SIMD_ev_tally_nbor3v(kmask, vflag, fjx, fjy, fjz, fkx, fky, fkz,
-				   delx, dely, delz, delr2x, delr2y, delr2z,
-				   sv0, sv1, sv2, sv3, sv4, sv5);
-	    }
-	    
-	  } // for kk
-	  if (is_same<flt_t,acc_t>::value == 1)
-	    SIMD_cache3(tf + coffset * 3, swidth, fjxtmp, fjytmp, fjztmp);
-	  else
-	    SIMD_cache3(tf + coffset * 3, swidth, fjxtmp, fjytmp, fjztmp, 
-	                fjxtmp2, fjytmp2, fjztmp2);
-
-	  if (EFLAG) {
-	    if (eatom) { 
-	      SIMD_int j = SIMD_load(tj + coffset);
-	      j = j << 4;
-	      SIMD_jeng_update(jmask, dforce + 3, j, fjtmp);
-	      if (is_same<flt_t,acc_t>::value == 0)
-		SIMD_jeng_update_hi(jmask, dforce + 3, j, fjtmp2);
-	    }
-	  }
+          if (EFLAG) {
+            if (eatom) {
+              SIMD_int j = SIMD_load(tj + coffset);
+              j = j << 4;
+              SIMD_jeng_update(jmask, dforce + 3, j, fjtmp);
+              if (is_same<flt_t,acc_t>::value == 0)
+                SIMD_jeng_update_hi(jmask, dforce + 3, j, fjtmp2);
+            }
+          }
         } // for jj first loop
 
         for (int jj = 0; jj < ejnum_max; jj++) {
-	  const int coffset = jj * swidth;
-	  const SIMD_mask jmask = jj < ejnum;
+          const int coffset = jj * swidth;
+          const SIMD_mask jmask = jj < ejnum;
           const SIMD_int j = SIMD_load(tj + coffset);
-	  const SIMD_int joffset = j << 4;
+          const SIMD_int joffset = j << 4;
+
+          SIMD_acc_t fjxtmp, fjytmp, fjztmp, fjxtmp2, fjytmp2, fjztmp2;
+          int foffset = swidth;
+          if (is_same<flt_t,acc_t>::value == 0) foffset = foffset >> 1;
+          acc_t *p = tf + coffset * 3;
+          fjxtmp = SIMD_load(p);
+          if (is_same<flt_t,acc_t>::value == 0) {
+            p = p + foffset;
+            fjxtmp2 = SIMD_load(p);
+          }
+          p = p + foffset;
+          fjytmp = SIMD_load(p);
+          if (is_same<flt_t,acc_t>::value == 0) {
+            p = p + foffset;
+            fjytmp2 = SIMD_load(p);
+          }
+          p = p + foffset;
+          fjztmp = SIMD_load(p);
+          if (is_same<flt_t,acc_t>::value == 0) {
+            p = p + foffset;
+            fjztmp2 = SIMD_load(p);
+          }
 
-	  SIMD_acc_t fjxtmp, fjytmp, fjztmp, fjxtmp2, fjytmp2, fjztmp2;
-	  int foffset = swidth;
-	  if (is_same<flt_t,acc_t>::value == 0) foffset = foffset >> 1;
-	  acc_t *p = tf + coffset * 3;
-	  fjxtmp = SIMD_load(p);
-	  if (is_same<flt_t,acc_t>::value == 0) {
-	    p = p + foffset;
-	    fjxtmp2 = SIMD_load(p);
-	  }
-	  p = p + foffset;
-	  fjytmp = SIMD_load(p);
-	  if (is_same<flt_t,acc_t>::value == 0) {
-	    p = p + foffset;
-	    fjytmp2 = SIMD_load(p);
-	  }
-	  p = p + foffset;
-	  fjztmp = SIMD_load(p);
-	  if (is_same<flt_t,acc_t>::value == 0) {
-	    p = p + foffset;
-	    fjztmp2 = SIMD_load(p);
-	  }
-	  
-	  SIMD_conflict_pi_reduce3(jmask, joffset, fjxtmp, fjytmp, fjztmp);
-	  SIMD_jforce_update(jmask, dforce, joffset, fjxtmp, fjytmp, 
-			     fjztmp);
+          SIMD_conflict_pi_reduce3(jmask, joffset, fjxtmp, fjytmp, fjztmp);
+          SIMD_jforce_update(jmask, dforce, joffset, fjxtmp, fjytmp,
+                             fjztmp);
           if (is_same<flt_t,acc_t>::value == 0) {
-	    SIMD_int joffset2 = _mm512_shuffle_i32x4(joffset, joffset, 238);
-	    SIMD_mask jmask2 = jmask >> 8;
-	    SIMD_conflict_pi_reduce3(jmask2, joffset2, fjxtmp2, fjytmp2, 
-				     fjztmp2);
-	    SIMD_jforce_update(jmask2, dforce, joffset2, fjxtmp2, fjytmp2, 
-			       fjztmp2);
-	  }
-	} // for jj second loop
-
-	SIMD_iforce_update(imask, &(f[i].x), goffset, fxtmp, fytmp, fztmp,
-			   EVFLAG, eatom, fwtmp);
-	if (is_same<flt_t,acc_t>::value == 0) {
-	  imask = imask >> 8;
-	  SIMD_iforce_update(imask, &(f[i+8].x), goffset, fxtmp2, fytmp2, 
-			     fztmp2, EVFLAG, eatom, fwtmp2);
-	}
-	if (EVFLAG) {
-	  if (EFLAG) oevdwl += SIMD_sum(sevdwl);
-	  if (vflag == 1) {
-	    ov0 += SIMD_sum(sv0);
-	    ov1 += SIMD_sum(sv1);
-	    ov2 += SIMD_sum(sv2);
-	    ov3 += SIMD_sum(sv3);
-	    ov4 += SIMD_sum(sv4);
-	    ov5 += SIMD_sum(sv5);
-	  }
-	}
-	ilist = ilist + swidth;
+            SIMD_int joffset2 = _mm512_shuffle_i32x4(joffset, joffset, 238);
+            SIMD_mask jmask2 = jmask >> 8;
+            SIMD_conflict_pi_reduce3(jmask2, joffset2, fjxtmp2, fjytmp2,
+                                     fjztmp2);
+            SIMD_jforce_update(jmask2, dforce, joffset2, fjxtmp2, fjytmp2,
+                               fjztmp2);
+          }
+        } // for jj second loop
+
+        SIMD_iforce_update(imask, &(f[i].x), goffset, fxtmp, fytmp, fztmp,
+                           EFLAG, eatom, fwtmp);
+        if (is_same<flt_t,acc_t>::value == 0) {
+          imask = imask >> 8;
+          SIMD_iforce_update(imask, &(f[i+8].x), goffset, fxtmp2, fytmp2,
+                             fztmp2, EFLAG, eatom, fwtmp2);
+        }
+        if (EFLAG) oevdwl += SIMD_sum(sevdwl);
+        ilist = ilist + iip;
       } // for ii
 
-      #ifndef _LMP_INTEL_OFFLOAD
-      if (vflag == 2)
-      #endif
-      {
-        #if defined(_OPENMP)
-        #pragma omp barrier
-        #endif
-        IP_PRE_fdotr_acc_force(1, EVFLAG,  EFLAG, vflag, eatom, nall, nlocal, 
-			       minlocal, nthreads, f_start, f_stride, x, 
-			       offload);
-      }
+      IP_PRE_fdotr_reduce_omp(1, nall, minlocal, nthreads, f_start, f_stride,
+                              x, offload, vflag, ov0, ov1, ov2, ov3, ov4, ov5);
     } // end omp
-  
-    if (EVFLAG) {
-      if (EFLAG) {
-        ev_global[0] = oevdwl;
-        ev_global[1] = (acc_t)0.0;
-      }
-      if (vflag) {
-        ev_global[2] = ov0;
-        ev_global[3] = ov1;
-        ev_global[4] = ov2;
-        ev_global[5] = ov3;
-        ev_global[6] = ov4;
-        ev_global[7] = ov5;
-      }
+
+    IP_PRE_fdotr_reduce(1, nall, nthreads, f_stride, vflag,
+                        ov0, ov1, ov2, ov3, ov4, ov5);
+
+    if (EFLAG) {
+      ev_global[0] = oevdwl;
+      ev_global[1] = (acc_t)0.0;
+    }
+    if (vflag) {
+      ev_global[2] = ov0;
+      ev_global[3] = ov1;
+      ev_global[4] = ov2;
+      ev_global[5] = ov3;
+      ev_global[6] = ov4;
+      ev_global[7] = ov5;
     }
     #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
     *timer_compute = MIC_Wtime() - *timer_compute;
@@ -1143,7 +1063,7 @@
   else
     fix->stop_watch(TIME_HOST_PAIR);
 
-  if (EVFLAG)
+  if (EFLAG || vflag)
     fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
   else
     fix->add_result_array(f_start, 0, offload);
@@ -1199,7 +1119,7 @@
   #if defined(__INTEL_COMPILER)
   if (__INTEL_COMPILER_BUILD_DATE < 20141023)
     error->all(FLERR, "Intel compiler versions before "
-	       "15 Update 1 not supported for sw/intel");
+               "15 Update 1 not supported for sw/intel");
   #endif
 }
 
@@ -1212,6 +1132,7 @@
   #ifdef LMP_USE_AVXCD
   fix->nbor_pack_width(SIMD_type<flt_t>::width());
   #endif
+  fix->three_body_neighbor(1);
 
   int off_ccache = 0;
   #ifdef _LMP_INTEL_OFFLOAD
@@ -1247,7 +1168,7 @@
       }
     }
   }
-  
+
   _onetype = 0;
   if (atom->ntypes == 1) _onetype = 1;
 
@@ -1257,55 +1178,55 @@
     for (int jj = 0; jj < tp1; jj++) {
       int j = map[jj];
       if (i < 0 || j < 0 || ii == 0 || jj == 0) {
-	fc.p2[ii][jj].cutsq = 0;
-	fc.p2[ii][jj].cut = 0;
-	fc.p2[ii][jj].sigma_gamma = 0;
-	fc.p2f[ii][jj].cut = 0;
-	fc.p2f[ii][jj].powerp = 0;
-	fc.p2f[ii][jj].powerq = 0;
-	fc.p2f[ii][jj].sigma = 0;
-	fc.p2f2[ii][jj].c1 = 0;
-	fc.p2f2[ii][jj].c2 = 0;
-	fc.p2f2[ii][jj].c3 = 0;
-	fc.p2f2[ii][jj].c4 = 0;
-	fc.p2e[ii][jj].c5 = 0;
-	fc.p2e[ii][jj].c6 = 0;
+        fc.p2[ii][jj].cutsq = 0;
+        fc.p2[ii][jj].cut = 0;
+        fc.p2[ii][jj].sigma_gamma = 0;
+        fc.p2f[ii][jj].cut = 0;
+        fc.p2f[ii][jj].powerp = 0;
+        fc.p2f[ii][jj].powerq = 0;
+        fc.p2f[ii][jj].sigma = 0;
+        fc.p2f2[ii][jj].c1 = 0;
+        fc.p2f2[ii][jj].c2 = 0;
+        fc.p2f2[ii][jj].c3 = 0;
+        fc.p2f2[ii][jj].c4 = 0;
+        fc.p2e[ii][jj].c5 = 0;
+        fc.p2e[ii][jj].c6 = 0;
       } else {
-	int ijparam = elem2param[i][j][j];
-	fc.p2[ii][jj].cutsq = params[ijparam].cutsq;
-	fc.p2[ii][jj].cut = params[ijparam].cut;
-	fc.p2[ii][jj].sigma_gamma = params[ijparam].sigma_gamma;
-	fc.p2f[ii][jj].cut = params[ijparam].cut;
-	fc.p2f[ii][jj].powerp = -params[ijparam].powerp;
-	fc.p2f[ii][jj].powerq = -params[ijparam].powerq;
-	fc.p2f[ii][jj].sigma = params[ijparam].sigma;
-	fc.p2f2[ii][jj].c1 = params[ijparam].c1;
-	fc.p2f2[ii][jj].c2 = params[ijparam].c2;
-	fc.p2f2[ii][jj].c3 = params[ijparam].c3;
-	fc.p2f2[ii][jj].c4 = params[ijparam].c4;
-	fc.p2e[ii][jj].c5 = params[ijparam].c5;
-	fc.p2e[ii][jj].c6 = params[ijparam].c6;
-
-	double cutcut = params[ijparam].cut * params[ijparam].cut;
-	if (params[ijparam].cutsq >= cutcut)
-	  fc.p2[ii][jj].cutsq *= 0.98;
+        int ijparam = elem2param[i][j][j];
+        fc.p2[ii][jj].cutsq = params[ijparam].cutsq;
+        fc.p2[ii][jj].cut = params[ijparam].cut;
+        fc.p2[ii][jj].sigma_gamma = params[ijparam].sigma_gamma;
+        fc.p2f[ii][jj].cut = params[ijparam].cut;
+        fc.p2f[ii][jj].powerp = -params[ijparam].powerp;
+        fc.p2f[ii][jj].powerq = -params[ijparam].powerq;
+        fc.p2f[ii][jj].sigma = params[ijparam].sigma;
+        fc.p2f2[ii][jj].c1 = params[ijparam].c1;
+        fc.p2f2[ii][jj].c2 = params[ijparam].c2;
+        fc.p2f2[ii][jj].c3 = params[ijparam].c3;
+        fc.p2f2[ii][jj].c4 = params[ijparam].c4;
+        fc.p2e[ii][jj].c5 = params[ijparam].c5;
+        fc.p2e[ii][jj].c6 = params[ijparam].c6;
+
+        double cutcut = params[ijparam].cut * params[ijparam].cut;
+        if (params[ijparam].cutsq >= cutcut)
+          fc.p2[ii][jj].cutsq *= 0.98;
 
-	if (params[ijparam].powerp != 4.0 || params[ijparam].powerq != 0.0)
-	  _spq = 0;
+        if (params[ijparam].powerp != 4.0 || params[ijparam].powerq != 0.0)
+          _spq = 0;
       }
 
       for (int kk = 0; kk < tp1; kk++) {
         int k = map[kk];
-	if (i < 0 || j < 0 || k < 0  || ii == 0 || jj == 0 || kk == 0) {
-	  fc.p3[ii][jj][kk].costheta = 0;
-	  fc.p3[ii][jj][kk].lambda_epsilon = 0;
-	  fc.p3[ii][jj][kk].lambda_epsilon2 = 0;
-	} else {
-	  int ijkparam = elem2param[i][j][k];
-	  fc.p3[ii][jj][kk].costheta = params[ijkparam].costheta;
-	  fc.p3[ii][jj][kk].lambda_epsilon = params[ijkparam].lambda_epsilon;
-	  fc.p3[ii][jj][kk].lambda_epsilon2 = params[ijkparam].lambda_epsilon2;
-	}
+        if (i < 0 || j < 0 || k < 0  || ii == 0 || jj == 0 || kk == 0) {
+          fc.p3[ii][jj][kk].costheta = 0;
+          fc.p3[ii][jj][kk].lambda_epsilon = 0;
+          fc.p3[ii][jj][kk].lambda_epsilon2 = 0;
+        } else {
+          int ijkparam = elem2param[i][j][k];
+          fc.p3[ii][jj][kk].costheta = params[ijkparam].costheta;
+          fc.p3[ii][jj][kk].lambda_epsilon = params[ijkparam].lambda_epsilon;
+          fc.p3[ii][jj][kk].lambda_epsilon2 = params[ijkparam].lambda_epsilon2;
+        }
       }
     }
   }
@@ -1326,10 +1247,10 @@
   flt_t * ocutneighsq = cutneighsq[0];
   int tp1sq = tp1 * tp1;
   int tp1cu = tp1sq * tp1;
-  if (op2 != NULL && op2f != NULL && op2f2 != NULL && op2e != NULL && 
+  if (op2 != NULL && op2f != NULL && op2f2 != NULL && op2e != NULL &&
       op3 != NULL && ocutneighsq != NULL) {
     #pragma offload_transfer target(mic:_cop) \
-      in(op2,op2f,op2f2,op2e: length(tp1sq) alloc_if(0) free_if(0))	\
+      in(op2,op2f,op2f2,op2e: length(tp1sq) alloc_if(0) free_if(0))     \
       in(op3: length(tp1cu) alloc_if(0) free_if(0)) \
       in(ocutneighsq: length(tp1sq))
   }
@@ -1351,8 +1272,8 @@
       fc_packed3 *op3 = p3[0][0];
 
       #ifdef _LMP_INTEL_OFFLOAD
-      if (op2 != NULL && op2f != NULL && op2f2 != NULL && op2e != NULL && 
-	  op3 != NULL && _cop >= 0) {
+      if (op2 != NULL && op2f != NULL && op2f2 != NULL && op2e != NULL &&
+          op3 != NULL && _cop >= 0) {
         #pragma offload_transfer target(mic:_cop) \
           nocopy(op2, op2f, op2f2, op2e, op3: alloc_if(0) free_if(1))
       }
@@ -1380,8 +1301,8 @@
       fc_packed3 *op3 = p3[0][0];
       int tp1sq = ntypes * ntypes;
       int tp1cu = tp1sq * ntypes;
-      if (op2 != NULL && op2f != NULL && op2f2 != NULL && op2e != NULL && 
-	  op3 != NULL && cop >= 0) {
+      if (op2 != NULL && op2f != NULL && op2f2 != NULL && op2e != NULL &&
+          op3 != NULL && cop >= 0) {
         #pragma offload_transfer target(mic:cop) \
           nocopy(op2,op2f,op2f2,op2e: length(tp1sq) alloc_if(1) free_if(0)) \
           nocopy(op3: length(tp1cu) alloc_if(1) free_if(0))
diff -Naur lammps-19May17/src/USER-INTEL/pair_sw_intel.h lammps-20Jun17/src/USER-INTEL/pair_sw_intel.h
--- lammps-19May17/src/USER-INTEL/pair_sw_intel.h	2015-12-19 11:30:53.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/pair_sw_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -46,10 +46,10 @@
   template <class flt_t, class acc_t>
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
-  template <int SPQ,int ONETYPE,int EVFLAG,int EFLAG,class flt_t,class acc_t>
+  template <int SPQ, int ONETYPE, int EFLAG, class flt_t, class acc_t>
   void eval(const int offload, const int vflag,
             IntelBuffers<flt_t,acc_t> * buffers, const ForceConst<flt_t> &fc,
-	    const int astart, const int aend, const int pad_width);
+            const int astart, const int aend, const int pad_width);
 
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
diff -Naur lammps-19May17/src/USER-INTEL/pair_tersoff_intel.cpp lammps-20Jun17/src/USER-INTEL/pair_tersoff_intel.cpp
--- lammps-19May17/src/USER-INTEL/pair_tersoff_intel.cpp	2016-10-06 15:50:57.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/pair_tersoff_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -47,7 +47,7 @@
 {
   if (comm->me == 0) {
     error->warning(FLERR, "Tersoff/intel currently requires intel compiler. "
-		   "Using MANYBODY version.");
+                   "Using MANYBODY version.");
   }
   PairTersoff::init_style();
 }
@@ -87,7 +87,7 @@
 void PairTersoffIntel::compute(int eflag, int vflag)
 {
   if (fix->precision()==FixIntel::PREC_MODE_MIXED) {
-    compute<float,double>(eflag, vflag, fix->get_mixed_buffers(), 
+    compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
                           force_const_single);
   } else if (fix->precision()==FixIntel::PREC_MODE_DOUBLE) {
     compute<double,double>(eflag, vflag, fix->get_double_buffers(),
@@ -104,8 +104,8 @@
 //  do we need to calculate energy/virial
 template <class flt_t, class acc_t>
 void PairTersoffIntel::compute(int eflag, int vflag,
-				     IntelBuffers<flt_t,acc_t> *buffers,
-				     const ForceConst<flt_t> &fc)
+                                     IntelBuffers<flt_t,acc_t> *buffers,
+                                     const ForceConst<flt_t> &fc)
 {
   if (eflag || vflag) {
     ev_setup(eflag,vflag);
@@ -119,32 +119,30 @@
 
   if (ago != 0 && fix->separate_buffers() == 0) {
     fix->start_watch(TIME_PACK);
+    int packthreads;
+    if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+    else packthreads = 1;
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+    #pragma omp parallel if(packthreads > 1)
     #endif
     {
       int ifrom, ito, tid;
-      IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost, 
-				nthreads, sizeof(ATOM_T));
+      IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
+                                packthreads, sizeof(ATOM_T));
       buffers->thr_pack(ifrom,ito,ago);
     }
     fix->stop_watch(TIME_PACK);
   }
-  
-  if (evflag || vflag_fdotr) {
-    int ovflag = 0;
-    if (vflag_fdotr) ovflag = 2;
-    else if (vflag) ovflag = 1;
-    if (eflag) {
-	eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
-    } else {
-	eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
-	eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
-    }
+
+  int ovflag = 0;
+  if (vflag_fdotr) ovflag = 2;
+  else if (vflag) ovflag = 1;
+  if (eflag) {
+    eval<1>(1, ovflag, buffers, fc, 0, offload_end);
+    eval<1>(0, ovflag, buffers, fc, host_start, inum);
   } else {
-      eval<0,0,1>(1, 0, buffers, fc, 0, offload_end);
-      eval<0,0,1>(0, 0, buffers, fc, host_start, inum);
+    eval<0>(1, ovflag, buffers, fc, 0, offload_end);
+    eval<0>(0, ovflag, buffers, fc, host_start, inum);
   }
 }
 
@@ -172,14 +170,14 @@
   // what's done in here is that they are inlined and vectorized
   // attractive() also provides an option to compute zeta as well
   static fvec zeta_vector(
-      const c_inner_t * param, 
-      ivec xjw, bvec mask, 
-      fvec vrij, fvec rsq2, 
-      fvec vdijx, fvec vdijy, fvec vdijz, 
+      const c_inner_t * param,
+      ivec xjw, bvec mask,
+      fvec vrij, fvec rsq2,
+      fvec vdijx, fvec vdijy, fvec vdijz,
       fvec dikx, fvec diky, fvec dikz
   );
   static void force_zeta_vector(
-      const c_outer_t * param, 
+      const c_outer_t * param,
       ivec xjw,
       bvec mask,
       fvec vrijsq, fvec vzeta_ij,
@@ -202,49 +200,47 @@
   );
 
   // perform the actual computation
-  template<bool EVFLAG, bool EFLAG>
+  template<bool EFLAG>
   static void kernel(
-      int iito, int iifrom, int eatom, int vflag, 
+      int iito, int iifrom, int eatom, int vflag,
       const int * _noalias const numneigh,
       const int * _noalias const numneighhalf,
-      const int * _noalias const cnumneigh, 
-      const int * _noalias const firstneigh, int ntypes, 
+      const int * _noalias const cnumneigh,
+      const int * _noalias const firstneigh, int ntypes,
       typename IntelBuffers<flt_t,acc_t>::atom_t * _noalias const x,
-      const c_inner_t * _noalias const c_inner, 
-      const c_outer_t * _noalias const c_outer, 
+      const c_inner_t * _noalias const c_inner,
+      const c_outer_t * _noalias const c_outer,
       typename IntelBuffers<flt_t,acc_t>::vec3_acc_t * _noalias const f,
-      acc_t *evdwl, acc_t *ov0, acc_t * ov1, acc_t *ov2, acc_t* ov3, acc_t *ov4, acc_t *ov5
+      acc_t *evdwl
   );
 
   // perform one step of calculation, pass in i-j pairs of atoms (is, js)
-  template<int EVFLAG, int EFLAG>
+  template<int EFLAG>
   static void kernel_step(
-      int eatom, int vflag, 
+      int eatom, int vflag,
       const int * _noalias const numneigh,
-      const int * _noalias const cnumneigh, 
-      const int * _noalias const firstneigh, 
+      const int * _noalias const cnumneigh,
+      const int * _noalias const firstneigh,
       int ntypes,
       typename IntelBuffers<flt_t,acc_t>::atom_t * _noalias const x,
-      const c_inner_t * _noalias const c_inner, 
-      const c_outer_t * _noalias const c_outer, 
+      const c_inner_t * _noalias const c_inner,
+      const c_outer_t * _noalias const c_outer,
       typename IntelBuffers<flt_t,acc_t>::vec3_acc_t * _noalias const f,
-      avec *vsevdwl, avec *vsv0, avec * vsv1, avec *vsv2, avec* vsv3, avec *vsv4, avec *vsv5,
-      int compress_idx, iarr is, iarr js, bvec vmask_repulsive
+      avec *vsevdwl, int compress_idx, iarr is, iarr js, bvec vmask_repulsive
   );
 
   // perform one step of calculation, as opposed to the previous method now
   //  with fixed i and a number of js
-  template<int EVFLAG, int EFLAG>
+  template<int EFLAG>
   static void kernel_step_const_i(
-    int eatom, int vflag, 
-    const int * _noalias const numneigh, const int * _noalias const cnumneigh, 
-    const int * _noalias const firstneigh, int ntypes, 
+    int eatom, int vflag,
+    const int * _noalias const numneigh, const int * _noalias const cnumneigh,
+    const int * _noalias const firstneigh, int ntypes,
     typename IntelBuffers<flt_t,acc_t>::atom_t * _noalias const x,
-    const c_inner_t * _noalias const c_inner, 
-    const c_outer_t * _noalias const c_outer, 
+    const c_inner_t * _noalias const c_inner,
+    const c_outer_t * _noalias const c_outer,
     typename IntelBuffers<flt_t,acc_t>::vec3_acc_t * _noalias const f,
-    avec *vsevdwl, avec *vsv0, avec *vsv1, avec *vsv2, avec *vsv3, avec *vsv4, avec *vsv5,
-    int compress_idx, int i, iarr js, bvec vmask_repulsive
+    avec *vsevdwl, int compress_idx, int i, iarr js, bvec vmask_repulsive
   );
 };
 
@@ -257,11 +253,11 @@
 // Dispatch to correct kernel instatiation and perform all the work neccesary
 //  for offloading. In this routine we enter the Phi.
 // This method is nearly identical to what happens in the other /intel styles
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+template <int EFLAG, class flt_t, class acc_t>
 void PairTersoffIntel::eval(const int offload, const int vflag,
-				     IntelBuffers<flt_t,acc_t> *buffers,
-				     const ForceConst<flt_t> &fc,
-				     const int astart, const int aend)
+                                     IntelBuffers<flt_t,acc_t> *buffers,
+                                     const ForceConst<flt_t> &fc,
+                                     const int astart, const int aend)
 {
   const int inum = aend - astart;
   if (inum == 0) return;
@@ -292,9 +288,9 @@
 
   // Determine how much data to transfer
   int x_size, q_size, f_stride, ev_size, separate_flag;
-  IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
-		       buffers, offload, fix, separate_flag,
-		       x_size, q_size, ev_size, f_stride);
+  IP_PRE_get_transfern(ago, 1, EFLAG, vflag,
+                       buffers, offload, fix, separate_flag,
+                       x_size, q_size, ev_size, f_stride);
 
   int tc;
   FORCE_T * _noalias f_start;
@@ -330,20 +326,16 @@
     #endif
     #endif
 
-    IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall, 
-			       f_stride, x, 0);
+    IP_PRE_repack_for_offload(1, separate_flag, nlocal, nall,
+                              f_stride, x, 0);
 
     acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
-    if (EVFLAG) {
-      oevdwl = oecoul = (acc_t)0;
-      if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
-    }
+    if (EFLAG) oevdwl = oecoul = (acc_t)0;
+    if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
 
     // loop over neighbors of my atoms
     #if defined(_OPENMP)
-    #pragma omp parallel default(none) \
-      shared(f_start,f_stride,nlocal,nall,minlocal)	\
-      reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
+    #pragma omp parallel reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
     #endif
     {
       int iifrom, iito, tid;
@@ -355,61 +347,45 @@
       memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
 
       {
-        acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
-        sevdwl = sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = 0.;
+        acc_t sevdwl;
+        sevdwl = 0.;
         #define ARGS iito, iifrom, eatom, vflag, numneigh, numneighhalf, cnumneigh, \
-          firstneigh, ntypes, x, c_inner, c_outer, f, &sevdwl, &sv0, &sv1, &sv2, &sv3, &sv4, &sv5
+          firstneigh, ntypes, x, c_inner, c_outer, f, &sevdwl
         // Pick the variable i algorithm under specific conditions
         // do use scalar algorithm with very short vectors
         int VL = lmp_intel::vector_routines<flt_t,acc_t,lmp_intel::mode>::VL;
-        bool pack_i = VL >= 8 && 
+        bool pack_i = VL >= 8 &&
           lmp_intel::vector_traits<lmp_intel::mode>::support_integer_and_gather_ops;
         bool use_scalar = VL < 4;
         if (use_scalar) {
-          IntelKernelTersoff<flt_t,acc_t,lmp_intel::NONE,false>::kernel<EVFLAG,EFLAG>(ARGS);
+          IntelKernelTersoff<flt_t,acc_t,lmp_intel::NONE,false>::kernel<EFLAG>(ARGS);
         } else if (pack_i) {
-          IntelKernelTersoff<flt_t,acc_t,lmp_intel::mode,true >::kernel<EVFLAG,EFLAG>(ARGS);
+          IntelKernelTersoff<flt_t,acc_t,lmp_intel::mode,true >::kernel<EFLAG>(ARGS);
         } else {
-          IntelKernelTersoff<flt_t,acc_t,lmp_intel::mode,false>::kernel<EVFLAG,EFLAG>(ARGS);
-        }
-	if (EVFLAG) {
-          if (EFLAG) oevdwl += sevdwl;
-          if (vflag == 1) {
-            ov0 += sv0;
-            ov1 += sv1;
-            ov2 += sv2;
-            ov3 += sv3;
-            ov4 += sv4;
-            ov5 += sv5;
-          }
+          IntelKernelTersoff<flt_t,acc_t,lmp_intel::mode,false>::kernel<EFLAG>(ARGS);
         }
+        if (EFLAG) oevdwl += sevdwl;
       }
 
-      #ifndef _LMP_INTEL_OFFLOAD
-      if (vflag == 2)
-      #endif
-      {
-        #if defined(_OPENMP)
-        #pragma omp barrier
-        #endif
-        IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG,  EFLAG, vflag, eatom, nall,
-	  		       nlocal, minlocal, nthreads, f_start, f_stride, 
-                               x, offload);
-      }
+      IP_PRE_fdotr_reduce_omp(1, nall, minlocal, nthreads, f_start,
+                              f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+                              ov4, ov5);
     } // end of omp parallel region
-    if (EVFLAG) {
-      if (EFLAG) {
-        ev_global[0] = oevdwl;
-        ev_global[1] = 0.0;
-      }
-      if (vflag) {
-        ev_global[2] = ov0;
-        ev_global[3] = ov1;
-        ev_global[4] = ov2;
-        ev_global[5] = ov3;
-        ev_global[6] = ov4;
-        ev_global[7] = ov5;
-      }
+
+    IP_PRE_fdotr_reduce(1, nall, nthreads, f_stride, vflag,
+                        ov0, ov1, ov2, ov3, ov4, ov5);
+
+    if (EFLAG) {
+      ev_global[0] = oevdwl;
+      ev_global[1] = 0.0;
+    }
+    if (vflag) {
+      ev_global[2] = ov0;
+      ev_global[3] = ov1;
+      ev_global[4] = ov2;
+      ev_global[5] = ov3;
+      ev_global[6] = ov4;
+      ev_global[7] = ov5;
     }
 
     #ifdef _LMP_INTEL_OFFLOAD
@@ -424,7 +400,7 @@
   else
     fix->stop_watch(TIME_HOST_PAIR);
 
-  if (EVFLAG)
+  if (EFLAG || vflag)
     fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
   else
     fix->add_result_array(f_start, 0, offload);
@@ -455,8 +431,9 @@
     error->all(FLERR,
                "The 'package intel' command is required for /intel styles");
   fix = static_cast<FixIntel *>(modify->fix[ifix]);
-  
+
   fix->pair_init_check();
+  fix->three_body_neighbor(1);
   #ifdef _LMP_INTEL_OFFLOAD
   _cop = fix->coprocessor_number();
   #endif
@@ -504,25 +481,25 @@
       for (int k = 1; k < tp1; k++) {
         Param * param = &params[elem2param[map[i]][map[j]][map[k]]];
         fc.c_cutoff_inner[i][k][j].cutsq = static_cast<flt_t>(param->cutsq);
-	fc.c_inner_loop[i][j][k].lam3 = static_cast<flt_t>(param->lam3);
+        fc.c_inner_loop[i][j][k].lam3 = static_cast<flt_t>(param->lam3);
         fc.c_inner_loop[i][j][k].bigr = static_cast<flt_t>(param->bigr);
         fc.c_inner_loop[i][j][k].bigd = static_cast<flt_t>(param->bigd);
         fc.c_inner_loop[i][j][k].c2 = static_cast<flt_t>(param->c * param->c);
         fc.c_inner_loop[i][j][k].d2 = static_cast<flt_t>(param->d * param->d);
         fc.c_inner_loop[i][j][k].h = static_cast<flt_t>(param->h);
         fc.c_inner_loop[i][j][k].gamma = static_cast<flt_t>(param->gamma);
-        fc.c_inner_loop[i][j][k].powermint = static_cast<flt_t>(param->powermint);  
+        fc.c_inner_loop[i][j][k].powermint = static_cast<flt_t>(param->powermint);
 
         fc.c_inner[i][j][k].cutsq = static_cast<flt_t>(param->cutsq);
-	fc.c_inner[i][j][k].lam3 = static_cast<flt_t>(param->lam3);
+        fc.c_inner[i][j][k].lam3 = static_cast<flt_t>(param->lam3);
         fc.c_inner[i][j][k].bigr = static_cast<flt_t>(param->bigr);
         fc.c_inner[i][j][k].bigd = static_cast<flt_t>(param->bigd);
         fc.c_inner[i][j][k].c2 = static_cast<flt_t>(param->c * param->c);
         fc.c_inner[i][j][k].d2 = static_cast<flt_t>(param->d * param->d);
         fc.c_inner[i][j][k].h = static_cast<flt_t>(param->h);
         fc.c_inner[i][j][k].gamma = static_cast<flt_t>(param->gamma);
-        fc.c_inner[i][j][k].powermint = static_cast<flt_t>(param->powermint);  
- 
+        fc.c_inner[i][j][k].powermint = static_cast<flt_t>(param->powermint);
+
       }
       Param * param = &params[elem2param[map[i]][map[j]][map[j]]];
       fc.c_cutoff_outer[i][j].cutsq = static_cast<flt_t>(param->cutsq);
@@ -538,7 +515,7 @@
       fc.c_second_loop[i][j].c2 = static_cast<flt_t>(param->c2);
       fc.c_second_loop[i][j].c3 = static_cast<flt_t>(param->c3);
       fc.c_second_loop[i][j].c4 = static_cast<flt_t>(param->c4);
-     
+
       fc.c_outer[i][j].cutsq = static_cast<flt_t>(param->cutsq);
       fc.c_outer[i][j].bigr = static_cast<flt_t>(param->bigr);
       fc.c_outer[i][j].bigd = static_cast<flt_t>(param->bigd);
@@ -586,8 +563,8 @@
 // As in any other /intel pair style
 template <class flt_t>
 void PairTersoffIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
-							   Memory *memory,
-							   const int cop) {
+                                                           Memory *memory,
+                                                           const int cop) {
   if ( (ntypes != _ntypes) ) {
     if (_ntypes > 0) {
       #ifdef _LMP_INTEL_OFFLOAD
@@ -598,12 +575,12 @@
       c_cutoff_t * oc_cutoff_outer = c_cutoff_outer[0];
       c_inner_t * oc_inner = c_inner[0][0];
       c_outer_t * oc_outer = c_outer[0];
-      if (c_first_loop != NULL && c_second_loop != NULL && 
+      if (c_first_loop != NULL && c_second_loop != NULL &&
           c_inner_loop != NULL &&  _cop >= 0) {
 
         #pragma offload_transfer target(mic:cop) \
-	  nocopy(oc_first_loop, oc_second_loop, oc_inner_loop: alloc_if(0) free_if(1)) \
-	  nocopy(oc_cutoff_outer, oc_cutoff_inner: alloc_if(0) free_if(1)) \
+          nocopy(oc_first_loop, oc_second_loop, oc_inner_loop: alloc_if(0) free_if(1)) \
+          nocopy(oc_cutoff_outer, oc_cutoff_inner: alloc_if(0) free_if(1)) \
           nocopy(oc_inner, oc_outer: alloc_if(0) free_if(0))
       }
       #endif
@@ -637,7 +614,7 @@
       int tp1sq = ntypes * ntypes;
       int tp1cb = ntypes * ntypes * ntypes;
       int tp1cb_pad = ntypes * ntypes * ntypes_pad;
-      if (oc_first_loop != NULL && oc_second_loop != NULL && 
+      if (oc_first_loop != NULL && oc_second_loop != NULL &&
           oc_inner_loop != NULL && cop >= 0) {
         #pragma offload_transfer target(mic:cop) \
           nocopy(oc_first_loop: length(tp1sq) alloc_if(1) free_if(0)) \
@@ -663,23 +640,17 @@
 static const int N_CACHE = 8;
 
 template<class flt_t, class acc_t, lmp_intel::CalculationMode mic, bool pack_i>
-template<int EVFLAG, int EFLAG>
+template<int EFLAG>
 void IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::kernel_step(
-    int eatom, int vflag, 
-    const int * _noalias const numneigh, const int * _noalias const cnumneigh, 
-    const int * _noalias const firstneigh, int ntypes, 
+    int eatom, int vflag,
+    const int * _noalias const numneigh, const int * _noalias const cnumneigh,
+    const int * _noalias const firstneigh, int ntypes,
     typename IntelBuffers<flt_t,acc_t>::atom_t * _noalias const x,
-    const typename PairTersoffIntel::ForceConst<flt_t>::c_inner_t * _noalias const c_inner, 
-    const typename PairTersoffIntel::ForceConst<flt_t>::c_outer_t * _noalias const c_outer, 
+    const typename PairTersoffIntel::ForceConst<flt_t>::c_inner_t * _noalias const c_inner,
+    const typename PairTersoffIntel::ForceConst<flt_t>::c_outer_t * _noalias const c_outer,
     typename IntelBuffers<flt_t,acc_t>::vec3_acc_t * _noalias const f,
-    avec *vsevdwl, 
-    avec *vsv0, 
-    avec *vsv1, 
-    avec *vsv2, 
-    avec* vsv3, 
-    avec *vsv4, 
-    avec *vsv5,
-    int compress_idx, 
+    avec *vsevdwl,
+    int compress_idx,
     iarr is,
     iarr js,
     bvec vmask_repulsive
@@ -691,7 +662,7 @@
   ivec v_i0(0);
   ivec v_i_ntypes(ntypes);
   ivec v_i_NEIGHMASK(NEIGHMASK);
-  
+
   farr fx, fy, fz, fw;
   int cache_idx = 0;
   fvec vfkx_cache[N_CACHE];
@@ -701,7 +672,7 @@
   bvec vmask_cache[N_CACHE];
   ivec vkks_final_cache;
   bvec vmask_final_cache;
-  iarr ts; 
+  iarr ts;
   // compute all the stuff we know from i and j
   // TDO: We could extract this from the driver routine
   ivec vis = v::int_mullo(v_i4floats, v::int_load_vl(is));
@@ -767,7 +738,7 @@
             &vfix,&vfiy,&vfiz,
             &vfjx,&vfjy,&vfjz,
             &vfkx,&vfky,&vfkz,
-	    &vzeta_contrib);
+            &vzeta_contrib);
         vfxtmp = v::mask_add(vfxtmp, veff_mask, vfxtmp, vfix);
         vfytmp = v::mask_add(vfytmp, veff_mask, vfytmp, vfiy);
         vfztmp = v::mask_add(vfztmp, veff_mask, vfztmp, vfiz);
@@ -778,9 +749,9 @@
         vfkx_cache[cache_idx] = vfkx;
         vfky_cache[cache_idx] = vfky;
         vfkz_cache[cache_idx] = vfkz;
-	vks_cache[cache_idx] = vks;
-	vmask_cache[cache_idx] = veff_mask;
-	cache_idx += 1;
+        vks_cache[cache_idx] = vks;
+        vmask_cache[cache_idx] = veff_mask;
+        cache_idx += 1;
 
         vzeta = v::mask_add(vzeta, veff_mask, vzeta, vzeta_contrib);
         vkks = vkks + v_i1;
@@ -828,22 +799,12 @@
   vfjxtmp = vfjxtmp * vprefactor - vdx_ij * vfpair;
   vfjytmp = vfjytmp * vprefactor - vdy_ij * vfpair;
   vfjztmp = vfjztmp * vprefactor - vdz_ij * vfpair;
- 
-  if (EVFLAG) {
-    if (EFLAG) {
-      *vsevdwl = v::acc_mask_add(*vsevdwl, vmask, *vsevdwl, vevdwl);
-      if (eatom) {
-        v::store(fw, (v_0_5 * vevdwl));
-      }
+
+  if (EFLAG) {
+    *vsevdwl = v::acc_mask_add(*vsevdwl, vmask, *vsevdwl, vevdwl);
+    if (eatom) {
+      v::store(fw, (v_0_5 * vevdwl));
     }
-    if (vflag == 1) {				
-      *vsv0 = v::acc_mask_add(*vsv0, vmask, *vsv0, vdx_ij * vdx_ij * vfpair);
-      *vsv1 = v::acc_mask_add(*vsv1, vmask, *vsv1, vdy_ij * vdy_ij * vfpair);
-      *vsv2 = v::acc_mask_add(*vsv2, vmask, *vsv2, vdz_ij * vdz_ij * vfpair);
-      *vsv3 = v::acc_mask_add(*vsv3, vmask, *vsv3, vdx_ij * vdy_ij * vfpair);
-      *vsv4 = v::acc_mask_add(*vsv4, vmask, *vsv4, vdx_ij * vdz_ij * vfpair);
-      *vsv5 = v::acc_mask_add(*vsv5, vmask, *vsv5, vdy_ij * vdz_ij * vfpair);
-    }						
   }
   {
     while (cache_idx-- > 0) {
@@ -872,7 +833,7 @@
     fvec vx_k, vy_k, vz_k, vcutsq;
     while (! v::mask_testz(vactive_mask)) {
       bvec vnew_mask = vactive_mask & ~ veff_old_mask;
-      vks = v::int_mullo(v_i4floats, v_i_NEIGHMASK & 
+      vks = v::int_mullo(v_i4floats, v_i_NEIGHMASK &
           v::int_gather<4>(vks, vactive_mask, vkks + vcnumneigh_i, firstneigh));
       v::gather_x(vks, vnew_mask, x, &vx_k, &vy_k, &vz_k, &vw_k);
       fvec vdx_ik = vx_k - vx_i;
@@ -894,7 +855,7 @@
             &vfix,&vfiy,&vfiz,
             &vfjx,&vfjy,&vfjz,
             &vfkx,&vfky,&vfkz,
-	    0);
+            0);
         vfxtmp = v::mask_add(vfxtmp, veff_mask, vfxtmp, vfix);
         vfytmp = v::mask_add(vfytmp, veff_mask, vfytmp, vfiy);
         vfztmp = v::mask_add(vfztmp, veff_mask, vfztmp, vfiz);
@@ -933,7 +894,7 @@
     f[t_].x += fx[t];
     f[t_].y += fy[t];
     f[t_].z += fz[t];
-    if (EVFLAG && EFLAG && eatom) {
+    if (EFLAG && eatom) {
       f[t_].w += fw[t];
     }
   }
@@ -945,7 +906,7 @@
     f[t_].x += fx[t];
     f[t_].y += fy[t];
     f[t_].z += fz[t];
-    if (EVFLAG && EFLAG && eatom) {
+    if (EFLAG && eatom) {
       f[t_].w += fw[t];
     }
   }
@@ -954,23 +915,17 @@
 // Specialized kernel step for fixed i, means that we don't have to use the
 //  convoluted iteration scheme above, as the loop variables are uniform.
 template<class flt_t, class acc_t, lmp_intel::CalculationMode mic, bool pack_i>
-template<int EVFLAG, int EFLAG>
+template<int EFLAG>
 void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel_step_const_i(
-    int eatom, int vflag, 
-    const int * _noalias const numneigh, const int * _noalias const cnumneigh, 
-    const int * _noalias const firstneigh, int ntypes, 
+    int eatom, int vflag,
+    const int * _noalias const numneigh, const int * _noalias const cnumneigh,
+    const int * _noalias const firstneigh, int ntypes,
     typename IntelBuffers<flt_t,acc_t>::atom_t * _noalias const x,
-    const typename PairTersoffIntel::ForceConst<flt_t>::c_inner_t * _noalias const c_inner, 
-    const typename PairTersoffIntel::ForceConst<flt_t>::c_outer_t * _noalias const c_outer, 
+    const typename PairTersoffIntel::ForceConst<flt_t>::c_inner_t * _noalias const c_inner,
+    const typename PairTersoffIntel::ForceConst<flt_t>::c_outer_t * _noalias const c_outer,
     typename IntelBuffers<flt_t,acc_t>::vec3_acc_t * _noalias const f,
-    avec *vsevdwl, 
-    avec *vsv0, 
-    avec *vsv1, 
-    avec *vsv2, 
-    avec* vsv3, 
-    avec *vsv4, 
-    avec *vsv5,
-    int compress_idx, 
+    avec *vsevdwl,
+    int compress_idx,
     int i,
     iarr js,
     bvec vmask_repulsive
@@ -996,7 +951,7 @@
   int kk_final_cache;
 
   aarr fx, fy, fz, fw;
-  iarr ts; 
+  iarr ts;
 
   bvec vmask = v::mask_enable_lower(compress_idx);
   fvec vx_i(x[i].x), vy_i(x[i].y), vz_i(x[i].z);
@@ -1042,7 +997,7 @@
       fvec vfix, vfiy, vfiz;
       fvec vfjx, vfjy, vfjz;
       fvec vfkx, vfky, vfkz;
-      
+
       attractive_vector<true>(&c_inner[ntypes * ntypes * w_i + w_k],vc_idx_j_ntypes,veff_mask,fvec(1.),
           vrij,vrsq,vdx_ij,vdy_ij,vdz_ij,vdx_ik,vdy_ik,vdz_ik,
           &vfix,&vfiy,&vfiz,
@@ -1055,7 +1010,7 @@
       vfjxtmp = v::acc_mask_add(vfjxtmp, veff_mask, vfjxtmp, vfjx);
       vfjytmp = v::acc_mask_add(vfjytmp, veff_mask, vfjytmp, vfjy);
       vfjztmp = v::acc_mask_add(vfjztmp, veff_mask, vfjztmp, vfjz);
-      
+
       vfkx_cache[cache_idx] = v::mask_add(v::zero(), veff_mask, vfkx, v::zero());
       vfky_cache[cache_idx] = v::mask_add(v::zero(), veff_mask, vfky, v::zero());
       vfkz_cache[cache_idx] = v::mask_add(v::zero(), veff_mask, vfkz, v::zero());
@@ -1082,7 +1037,7 @@
     bvec vsame_mask = v::int_cmpneq(vjs, ivec(static_cast<int>(4 * sizeof(typename v::fscal) * k)));
     bvec veff_mask = vcutoff_mask & vsame_mask & vmask;
     if (! v::mask_testz(veff_mask)) {
-      fvec vzeta_contrib = zeta_vector(&c_inner[ntypes * ntypes * w_i + w_k], vc_idx_j_ntypes, veff_mask, vrij, vrsq, 
+      fvec vzeta_contrib = zeta_vector(&c_inner[ntypes * ntypes * w_i + w_k], vc_idx_j_ntypes, veff_mask, vrij, vrsq,
           vdx_ij,vdy_ij,vdz_ij,vdx_ik,vdy_ik,vdz_ik);
       vzeta = v::acc_mask_add(vzeta, veff_mask, vzeta, vzeta_contrib);
     }
@@ -1096,23 +1051,13 @@
   vfjxtmp = vfjxtmp * vaprefactor - avec(vdx_ij * vfpair);
   vfjytmp = vfjytmp * vaprefactor - avec(vdy_ij * vfpair);
   vfjztmp = vfjztmp * vaprefactor - avec(vdz_ij * vfpair);
- 
-  if (EVFLAG) {
-    if (EFLAG) {
-      *vsevdwl = v::acc_mask_add(*vsevdwl, vmask, *vsevdwl, vevdwl);
-      if (eatom) {
-        vfwtmp = v_0_5 * vevdwl;
-        v::store(fw, vfwtmp);
-      }
+
+  if (EFLAG) {
+    *vsevdwl = v::acc_mask_add(*vsevdwl, vmask, *vsevdwl, vevdwl);
+    if (eatom) {
+      vfwtmp = v_0_5 * vevdwl;
+      v::store(fw, vfwtmp);
     }
-    if (vflag == 1) {				
-      *vsv0 = v::acc_mask_add(*vsv0, vmask, *vsv0, vdx_ij * vdx_ij * vfpair);
-      *vsv1 = v::acc_mask_add(*vsv1, vmask, *vsv1, vdy_ij * vdy_ij * vfpair);
-      *vsv2 = v::acc_mask_add(*vsv2, vmask, *vsv2, vdz_ij * vdz_ij * vfpair);
-      *vsv3 = v::acc_mask_add(*vsv3, vmask, *vsv3, vdx_ij * vdy_ij * vfpair);
-      *vsv4 = v::acc_mask_add(*vsv4, vmask, *vsv4, vdx_ij * vdz_ij * vfpair);
-      *vsv5 = v::acc_mask_add(*vsv5, vmask, *vsv5, vdy_ij * vdz_ij * vfpair);
-    }						
   }
   while (cache_idx-- > 0) {
     fvec vfkx = vprefactor * vfkx_cache[cache_idx];
@@ -1148,7 +1093,7 @@
            &vfix,&vfiy,&vfiz,
            &vfjx,&vfjy,&vfjz,
            &vfkx,&vfky,&vfkz,
-	   0);
+           0);
        vfxtmp  = v::acc_mask_add(vfxtmp, veff_mask, vfxtmp, vfix);
        vfytmp  = v::acc_mask_add(vfytmp, veff_mask, vfytmp, vfiy);
        vfztmp  = v::acc_mask_add(vfztmp, veff_mask, vfztmp, vfiz);
@@ -1169,38 +1114,36 @@
     f[t_].x += fx[t];
     f[t_].y += fy[t];
     f[t_].z += fz[t];
-    if (EVFLAG && EFLAG && eatom) {
+    if (EFLAG && eatom) {
       f[t_].w += fw[t];
     }
   }
   f[i].x += v::acc_reduce_add(v::acc_mask_add(v::acc_zero(), vmask, vfxtmp, v::zero()));
   f[i].y += v::acc_reduce_add(v::acc_mask_add(v::acc_zero(), vmask, vfytmp, v::zero()));
   f[i].z += v::acc_reduce_add(v::acc_mask_add(v::acc_zero(), vmask, vfztmp, v::zero()));
-  if (EVFLAG && EFLAG && eatom) {
+  if (EFLAG && eatom) {
     f[i].z += v::acc_reduce_add(v::acc_mask_add(v::acc_zero(), vmask, vfwtmp, v::zero()));
   }
 }
 
 template<class flt_t, class acc_t, lmp_intel::CalculationMode mic, bool pack_i>
-template<bool EVFLAG, bool EFLAG>
+template<bool EFLAG>
 void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel(
-    int iito, int iifrom, int eatom, int vflag, 
-    const int * _noalias const numneigh, 
-    const int * _noalias const numneighhalf, 
-    const int * _noalias const cnumneigh, 
-    const int * _noalias const firstneigh, int ntypes, 
+    int iito, int iifrom, int eatom, int vflag,
+    const int * _noalias const numneigh,
+    const int * _noalias const numneighhalf,
+    const int * _noalias const cnumneigh,
+    const int * _noalias const firstneigh, int ntypes,
     typename IntelBuffers<flt_t,acc_t>::atom_t * _noalias const x,
-    const c_inner_t * _noalias const c_inner, 
-    const c_outer_t * _noalias const c_outer, 
+    const c_inner_t * _noalias const c_inner,
+    const c_outer_t * _noalias const c_outer,
     typename IntelBuffers<flt_t,acc_t>::vec3_acc_t * _noalias const f,
-    acc_t *evdwl, acc_t *ov0, acc_t * ov1, acc_t *ov2, acc_t* ov3, acc_t *ov4, acc_t *ov5
+    acc_t *evdwl
 ) {
   int compress_idx = 0;
   int ii, jj;
   iarr is, js;
   avec vsevdwl = v::acc_zero();
-  avec vsv0 = v::acc_zero(), vsv1 = v::acc_zero(), vsv2 = v::acc_zero();
-  avec vsv3 = v::acc_zero(), vsv4 = v::acc_zero(), vsv5 = v::acc_zero();
   ivec v_i4floats(static_cast<int>(sizeof(typename v::fscal) * 4));
   ivec vj, v_NEIGHMASK(NEIGHMASK);
   bvec vmask_repulsive(0);
@@ -1237,11 +1180,11 @@
       if (pack_i) {
         if (compress_idx == v::VL) {
           vmask_repulsive = v::int_cmpneq(v::int_load_vl(repulsive_flag), ivec(0));
-          kernel_step<EVFLAG,EFLAG>(
-              eatom, vflag, 
+          kernel_step<EFLAG>(
+              eatom, vflag,
               numneigh, cnumneigh, firstneigh, ntypes,
               x, c_inner, c_outer, f,
-              &vsevdwl, &vsv0, &vsv1, &vsv2, &vsv3, &vsv4, &vsv5, compress_idx, 
+              &vsevdwl, compress_idx,
               is, js, vmask_repulsive
           );
           compress_idx = 0;
@@ -1250,11 +1193,11 @@
       } else {
         if (compress_idx == v::VL || (compress_idx > 0 && jj == jnum-1)) {
           vmask_repulsive = v::int_cmpneq(v::int_load_vl(repulsive_flag), ivec(0));
-          kernel_step_const_i<EVFLAG,EFLAG>(
-              eatom, vflag, 
+          kernel_step_const_i<EFLAG>(
+              eatom, vflag,
               numneigh, cnumneigh, firstneigh, ntypes,
               x, c_inner, c_outer, f,
-              &vsevdwl, &vsv0, &vsv1, &vsv2, &vsv3, &vsv4, &vsv5, compress_idx, 
+              &vsevdwl, compress_idx,
               i, js, vmask_repulsive
           );
           compress_idx = 0;
@@ -1265,36 +1208,26 @@
   }
   if (compress_idx > 0) {
         vmask_repulsive = v::int_cmpneq(v::int_load_vl(repulsive_flag), ivec(0));
-        IntelKernelTersoff::kernel_step<EVFLAG,EFLAG>(
-            eatom, vflag, 
+        IntelKernelTersoff::kernel_step<EFLAG>(
+            eatom, vflag,
             numneigh, cnumneigh, firstneigh, ntypes,
             x, c_inner, c_outer, f,
-            &vsevdwl, &vsv0, &vsv1, &vsv2, &vsv3, &vsv4, &vsv5, compress_idx, 
+            &vsevdwl, compress_idx,
             is, js, vmask_repulsive
         );
   }
-  if (EVFLAG) {
-    if (EFLAG) {
-      *evdwl += v::acc_reduce_add(vsevdwl);
-    }
-    if (vflag == 1) {
-      *ov0 += v::acc_reduce_add(vsv0);
-      *ov1 += v::acc_reduce_add(vsv1);
-      *ov2 += v::acc_reduce_add(vsv2);
-      *ov3 += v::acc_reduce_add(vsv3);
-      *ov4 += v::acc_reduce_add(vsv4);
-      *ov5 += v::acc_reduce_add(vsv5);
-    }
+  if (EFLAG) {
+    *evdwl += v::acc_reduce_add(vsevdwl);
   }
 }
 
 
 template<class flt_t, class acc_t, lmp_intel::CalculationMode mic, bool pack_i>
 IntelKernelTersoff<flt_t,acc_t,mic,pack_i>::fvec IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::zeta_vector(
-    const c_inner_t * param, 
-    ivec xjw, bvec mask, 
-    fvec vrij, fvec rsq2, 
-    fvec vdijx, fvec vdijy, fvec vdijz, 
+    const c_inner_t * param,
+    ivec xjw, bvec mask,
+    fvec vrij, fvec rsq2,
+    fvec vdijx, fvec vdijy, fvec vdijz,
     fvec dikx, fvec diky, fvec dikz
 ) {
   fvec v_1_0(1.0);
@@ -1317,7 +1250,7 @@
   // Its kind of important to check the mask.
   // Some simulations never/rarely invoke this branch.
   if (! v::mask_testz(vmask_need_sine)) {
-    vfc = v::blend(vmask_need_sine, vfc, 
+    vfc = v::blend(vmask_need_sine, vfc,
         v_0_5 * (v_1_0 - sin(fvec(MY_PI2) * (vrik - vpbigr) * v::recip(vpbigd))));
   }
   return vgijk * vex_delr * vfc;
@@ -1325,7 +1258,7 @@
 
 template<class flt_t, class acc_t, lmp_intel::CalculationMode mic, bool pack_i>
 void IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::force_zeta_vector(
-    const c_outer_t * param, 
+    const c_outer_t * param,
     ivec xjw,
     bvec mask,
     fvec vrij, fvec vzeta_ij,
@@ -1469,9 +1402,9 @@
     vfc_d = v::blend(vmask_need_sine, vfc_d, fvec(-0.5) * vtmp * vfccos);
   }
 
-  fvec vzeta_d_fc = vfc_d * vgijk * vex_delr; 
-  fvec vzeta_d_gijk = vfc * vgijk_d * vex_delr; 
-  fvec vzeta_d_ex_delr = vfc * vgijk * vex_delr_d; 
+  fvec vzeta_d_fc = vfc_d * vgijk * vex_delr;
+  fvec vzeta_d_gijk = vfc * vgijk_d * vex_delr;
+  fvec vzeta_d_ex_delr = vfc * vgijk * vex_delr_d;
   if (ZETA) *zeta = vfc * vgijk * vex_delr;
 
   fvec vminus_costheta = - vcostheta;
@@ -1484,7 +1417,7 @@
   fvec vdcosdrix = -(vdcosdrjx + vdcosdrkx);
   fvec vdcosdriy = -(vdcosdrjy + vdcosdrky);
   fvec vdcosdriz = -(vdcosdrjz + vdcosdrkz);
-  
+
   *fix = vprefactor * (vzeta_d_gijk * vdcosdrix + vzeta_d_ex_delr * (rik_hatx - vrij_hatx) - vzeta_d_fc * rik_hatx);
   *fiy = vprefactor * (vzeta_d_gijk * vdcosdriy + vzeta_d_ex_delr * (rik_haty - vrij_haty) - vzeta_d_fc * rik_haty);
   *fiz = vprefactor * (vzeta_d_gijk * vdcosdriz + vzeta_d_ex_delr * (rik_hatz - vrij_hatz) - vzeta_d_fc * rik_hatz);
diff -Naur lammps-19May17/src/USER-INTEL/pair_tersoff_intel.h lammps-20Jun17/src/USER-INTEL/pair_tersoff_intel.h
--- lammps-19May17/src/USER-INTEL/pair_tersoff_intel.h	2015-12-22 13:16:56.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/pair_tersoff_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -75,14 +75,14 @@
   };
   ForceConst<float> force_const_single;
   ForceConst<double> force_const_double;
-  
+
   template <class flt_t, class acc_t>
   void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
                const ForceConst<flt_t> &fc);
-  template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+  template <int EFLAG, class flt_t, class acc_t>
   void eval(const int offload, const int vflag,
-	    IntelBuffers<flt_t,acc_t> * buffers,
-	    const ForceConst<flt_t> &fc, const int astart, const int aend);
+            IntelBuffers<flt_t,acc_t> * buffers,
+            const ForceConst<flt_t> &fc, const int astart, const int aend);
 
   template <class flt_t, class acc_t>
   void pack_force_const(ForceConst<flt_t> &fc,
diff -Naur lammps-19May17/src/USER-INTEL/pppm_disp_intel.cpp lammps-20Jun17/src/USER-INTEL/pppm_disp_intel.cpp
--- lammps-19May17/src/USER-INTEL/pppm_disp_intel.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/pppm_disp_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -0,0 +1,3034 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: William McDoniel (RWTH Aachen University)
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <stdlib.h>
+#include <math.h>
+#include "pppm_disp_intel.h"
+#include "atom.h"
+#include "error.h"
+#include "fft3d_wrap.h"
+#include "gridcomm.h"
+#include "math_const.h"
+#include "math_special.h"
+#include "memory.h"
+#include "suffix.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecial;
+
+#define MAXORDER   7
+#define OFFSET 16384
+#define SMALL 0.00001
+#define LARGE 10000.0
+#define EPS_HOC 1.0e-7
+
+enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER};
+enum{REVERSE_RHO, REVERSE_RHO_G, REVERSE_RHO_A, REVERSE_RHO_NONE};
+enum{FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM,
+     FORWARD_IK_G, FORWARD_AD_G, FORWARD_IK_PERATOM_G, FORWARD_AD_PERATOM_G,
+     FORWARD_IK_A, FORWARD_AD_A, FORWARD_IK_PERATOM_A, FORWARD_AD_PERATOM_A,
+     FORWARD_IK_NONE, FORWARD_AD_NONE, FORWARD_IK_PERATOM_NONE,
+     FORWARD_AD_PERATOM_NONE};
+
+#ifdef FFT_SINGLE
+#define ZEROF 0.0f
+#define ONEF  1.0f
+#else
+#define ZEROF 0.0
+#define ONEF  1.0
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+PPPMDispIntel::PPPMDispIntel(LAMMPS *lmp, int narg, char **arg) :
+  PPPMDisp(lmp, narg, arg)
+{
+  suffix_flag |= Suffix::INTEL;
+
+  order = 7;
+  order_6 = 7; //sets default stencil sizes to 7
+
+  perthread_density = NULL;
+  particle_ekx = particle_eky = particle_ekz = NULL;
+  particle_ekx0 = particle_eky0 = particle_ekz0 = NULL;
+  particle_ekx1 = particle_eky1 = particle_ekz1 = NULL;
+  particle_ekx2 = particle_eky2 = particle_ekz2 = NULL;
+  particle_ekx3 = particle_eky3 = particle_ekz3 = NULL;
+  particle_ekx4 = particle_eky4 = particle_ekz4 = NULL;
+  particle_ekx5 = particle_eky5 = particle_ekz5 = NULL;
+  particle_ekx6 = particle_eky6 = particle_ekz6 = NULL;
+
+  rho_lookup = drho_lookup = NULL;
+  rho6_lookup = drho6_lookup = NULL;
+  rho_points = 0;
+
+  _use_table = _use_packing = _use_lrt = 0;
+}
+
+PPPMDispIntel::~PPPMDispIntel()
+{
+  memory->destroy(perthread_density);
+  memory->destroy(particle_ekx);
+  memory->destroy(particle_eky);
+  memory->destroy(particle_ekz);
+
+  memory->destroy(rho_lookup);
+  memory->destroy(drho_lookup);
+  memory->destroy(rho6_lookup);
+  memory->destroy(drho6_lookup);
+}
+
+
+
+/* ----------------------------------------------------------------------
+   called once before run
+------------------------------------------------------------------------- */
+
+
+void PPPMDispIntel::init()
+{
+
+  PPPMDisp::init();
+  int ifix = modify->find_fix("package_intel");
+  if (ifix < 0)
+    error->all(FLERR,
+               "The 'package intel' command is required for /intel styles");
+  fix = static_cast<FixIntel *>(modify->fix[ifix]);
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  _use_base = 0;
+  if (fix->offload_balance() != 0.0) {
+    _use_base = 1;
+    return;
+  }
+  #endif
+
+  fix->kspace_init_check();
+
+  _use_lrt = fix->lrt();
+  if (_use_lrt)
+    error->all(FLERR,
+               "LRT mode is currently not supported for pppm/disp/intel");
+
+
+  // For vectorization, we need some padding in the end
+  // The first thread computes on the global density
+  if ((comm->nthreads > 1) && !_use_lrt) {
+    memory->destroy(perthread_density);
+    memory->create(perthread_density, comm->nthreads-1,
+                   ngrid + INTEL_P3M_ALIGNED_MAXORDER,
+                   "pppmdispintel:perthread_density");
+  }
+
+  _use_table = fix->pppm_table();
+  if (_use_table) {
+    rho_points = 5000;
+    memory->destroy(rho_lookup);
+    memory->create(rho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+                   "pppmdispintel:rho_lookup");
+    memory->destroy(rho6_lookup);
+    memory->create(rho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+                   "pppmdispintel:rho6_lookup");
+
+    if(differentiation_flag == 1) {
+      memory->destroy(drho_lookup);
+      memory->create(drho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+                     "pppmdispintel:drho_lookup");
+      memory->destroy(drho6_lookup);
+      memory->create(drho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+                     "pppmdispintel:drho6_lookup");
+    }
+    precompute_rho();
+  }
+  if (order > INTEL_P3M_MAXORDER)
+    error->all(FLERR,"PPPM order greater than supported by USER-INTEL\n");
+}
+
+/* ----------------------------------------------------------------------
+   compute the PPPMDispIntel long-range force, energy, virial
+------------------------------------------------------------------------- */
+
+void PPPMDispIntel::compute(int eflag, int vflag)
+{
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_use_base) {
+    PPPMDisp::compute(eflag, vflag);
+    return;
+  }
+  #endif
+  int i;
+  // convert atoms from box to lamda coords
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = evflag_atom = eflag_global = vflag_global =
+         eflag_atom = vflag_atom = 0;
+
+  if (evflag_atom && !peratom_allocate_flag) {
+    allocate_peratom();
+    if (function[0]) {
+      cg_peratom->ghost_notify();
+      cg_peratom->setup();
+    }
+    if (function[1] + function[2] + function[3]) {
+      cg_peratom_6->ghost_notify();
+      cg_peratom_6->setup();
+    }
+    peratom_allocate_flag = 1;
+  }
+  if (triclinic == 0) boxlo = domain->boxlo;
+  else {
+    boxlo = domain->boxlo_lamda;
+    domain->x2lamda(atom->nlocal);
+  }
+  // extend size of per-atom arrays if necessary
+
+  if (atom->nmax > nmax) {
+
+    if (function[0]) memory->destroy(part2grid);
+    if (function[1] + function[2] + function[3]) memory->destroy(part2grid_6);
+    if (differentiation_flag == 1) {
+      memory->destroy(particle_ekx);
+      memory->destroy(particle_eky);
+      memory->destroy(particle_ekz);
+      if (function[2] == 1){
+        memory->destroy(particle_ekx0);
+        memory->destroy(particle_eky0);
+        memory->destroy(particle_ekz0);
+        memory->destroy(particle_ekx1);
+        memory->destroy(particle_eky1);
+        memory->destroy(particle_ekz1);
+        memory->destroy(particle_ekx2);
+        memory->destroy(particle_eky2);
+        memory->destroy(particle_ekz2);
+        memory->destroy(particle_ekx3);
+        memory->destroy(particle_eky3);
+        memory->destroy(particle_ekz3);
+        memory->destroy(particle_ekx4);
+        memory->destroy(particle_eky4);
+        memory->destroy(particle_ekz4);
+        memory->destroy(particle_ekx5);
+        memory->destroy(particle_eky5);
+        memory->destroy(particle_ekz5);
+        memory->destroy(particle_ekx6);
+        memory->destroy(particle_eky6);
+        memory->destroy(particle_ekz6);
+      }
+
+    }
+    nmax = atom->nmax;
+    if (function[0]) memory->create(part2grid,nmax,3,"pppm/disp:part2grid");
+    if (function[1] + function[2] + function[3])
+      memory->create(part2grid_6,nmax,3,"pppm/disp:part2grid_6");
+    if (differentiation_flag == 1) {
+      memory->create(particle_ekx, nmax, "pppmdispintel:pekx");
+      memory->create(particle_eky, nmax, "pppmdispintel:peky");
+      memory->create(particle_ekz, nmax, "pppmdispintel:pekz");
+      if (function[2] == 1){
+        memory->create(particle_ekx0, nmax, "pppmdispintel:pekx0");
+        memory->create(particle_eky0, nmax, "pppmdispintel:peky0");
+        memory->create(particle_ekz0, nmax, "pppmdispintel:pekz0");
+        memory->create(particle_ekx1, nmax, "pppmdispintel:pekx1");
+        memory->create(particle_eky1, nmax, "pppmdispintel:peky1");
+        memory->create(particle_ekz1, nmax, "pppmdispintel:pekz1");
+        memory->create(particle_ekx2, nmax, "pppmdispintel:pekx2");
+        memory->create(particle_eky2, nmax, "pppmdispintel:peky2");
+        memory->create(particle_ekz2, nmax, "pppmdispintel:pekz2");
+        memory->create(particle_ekx3, nmax, "pppmdispintel:pekx3");
+        memory->create(particle_eky3, nmax, "pppmdispintel:peky3");
+        memory->create(particle_ekz3, nmax, "pppmdispintel:pekz3");
+        memory->create(particle_ekx4, nmax, "pppmdispintel:pekx4");
+        memory->create(particle_eky4, nmax, "pppmdispintel:peky4");
+        memory->create(particle_ekz4, nmax, "pppmdispintel:pekz4");
+        memory->create(particle_ekx5, nmax, "pppmdispintel:pekx5");
+        memory->create(particle_eky5, nmax, "pppmdispintel:peky5");
+        memory->create(particle_ekz5, nmax, "pppmdispintel:pekz5");
+        memory->create(particle_ekx6, nmax, "pppmdispintel:pekx6");
+        memory->create(particle_eky6, nmax, "pppmdispintel:peky6");
+        memory->create(particle_ekz6, nmax, "pppmdispintel:pekz6");
+      }
+    }
+  }
+  energy = 0.0;
+  energy_1 = 0.0;
+  energy_6 = 0.0;
+  if (vflag) for (i = 0; i < 6; i++) virial_6[i] = virial_1[i] = 0.0;
+
+  // find grid points for all my particles
+  // distribute partcles' charges/dispersion coefficients on the grid
+  // communication between processors and remapping two fft
+  // Solution of poissons equation in k-space and backtransformation
+  // communication between processors
+  // calculation of forces
+
+  if (function[0]) {
+
+    //perform calculations for coulomb interactions only
+
+    if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+      particle_map<float,double>(delxinv, delyinv, delzinv, shift, part2grid,
+                                 nupper, nlower, nxlo_out, nylo_out, nzlo_out,
+                                 nxhi_out, nyhi_out, nzhi_out,
+                                 fix->get_mixed_buffers());
+      make_rho_c<float,double>(fix->get_mixed_buffers());
+    } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+      particle_map<double,double>(delxinv, delyinv, delzinv, shift, part2grid,
+                                  nupper, nlower, nxlo_out, nylo_out,
+                                  nzlo_out, nxhi_out, nyhi_out, nzhi_out,
+                                  fix->get_double_buffers());
+      make_rho_c<double,double>(fix->get_double_buffers());
+    } else {
+      particle_map<float,float>(delxinv, delyinv, delzinv, shift, part2grid,
+                                nupper, nlower, nxlo_out, nylo_out, nzlo_out,
+                                nxhi_out, nyhi_out, nzhi_out,
+                                fix->get_single_buffers());
+      make_rho_c<float,float>(fix->get_single_buffers());
+    }
+
+    cg->reverse_comm(this,REVERSE_RHO);
+
+    brick2fft(nxlo_in, nylo_in, nzlo_in, nxhi_in, nyhi_in, nzhi_in,
+              density_brick, density_fft, work1,remap);
+
+    if (differentiation_flag == 1) {
+      poisson_ad(work1, work2, density_fft, fft1, fft2,
+                 nx_pppm, ny_pppm, nz_pppm, nfft,
+                 nxlo_fft, nylo_fft, nzlo_fft, nxhi_fft, nyhi_fft, nzhi_fft,
+                 nxlo_in, nylo_in, nzlo_in, nxhi_in, nyhi_in, nzhi_in,
+                 energy_1, greensfn, virial_1, vg,vg2, u_brick, v0_brick,
+                 v1_brick, v2_brick, v3_brick, v4_brick, v5_brick);
+
+      cg->forward_comm(this,FORWARD_AD);
+
+      if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+        fieldforce_c_ad<float,double>(fix->get_mixed_buffers());
+      } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+        fieldforce_c_ad<double,double>(fix->get_double_buffers());
+      } else {
+        fieldforce_c_ad<float,float>(fix->get_single_buffers());
+      }
+
+      if (vflag_atom) cg_peratom->forward_comm(this, FORWARD_AD_PERATOM);
+
+    } else {
+      poisson_ik(work1, work2, density_fft, fft1, fft2,
+                 nx_pppm, ny_pppm, nz_pppm, nfft,
+                 nxlo_fft, nylo_fft, nzlo_fft, nxhi_fft, nyhi_fft, nzhi_fft,
+                 nxlo_in, nylo_in, nzlo_in, nxhi_in, nyhi_in, nzhi_in,
+                 energy_1, greensfn, fkx, fky, fkz,fkx2, fky2, fkz2,
+                 vdx_brick, vdy_brick, vdz_brick, virial_1, vg,vg2,
+                 u_brick, v0_brick, v1_brick, v2_brick, v3_brick, v4_brick,
+                 v5_brick);
+
+      cg->forward_comm(this, FORWARD_IK);
+
+      if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+        fieldforce_c_ik<float,double>(fix->get_mixed_buffers());
+      } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+        fieldforce_c_ik<double,double>(fix->get_double_buffers());
+      } else {
+        fieldforce_c_ik<float,float>(fix->get_single_buffers());
+      }
+
+      if (evflag_atom) cg_peratom->forward_comm(this, FORWARD_IK_PERATOM);
+    }
+    if (evflag_atom) fieldforce_c_peratom();
+  }
+
+  if (function[1]) {
+    //perfrom calculations for geometric mixing
+
+    if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+      particle_map<float,double>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+                                 part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+                                 nylo_out_6, nzlo_out_6, nxhi_out_6,
+                                 nyhi_out_6, nzhi_out_6,
+                                 fix->get_mixed_buffers());
+      make_rho_g<float,double>(fix->get_mixed_buffers());
+    } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+      particle_map<double,double>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+                                  part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+                                  nylo_out_6, nzlo_out_6, nxhi_out_6,
+                                  nyhi_out_6, nzhi_out_6,
+                                  fix->get_double_buffers());
+      make_rho_g<double,double>(fix->get_double_buffers());
+    } else {
+      particle_map<float,float>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+                                part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+                                nylo_out_6, nzlo_out_6, nxhi_out_6,
+                                nyhi_out_6, nzhi_out_6,
+                                fix->get_single_buffers());
+      make_rho_g<float,float>(fix->get_single_buffers());
+    }
+
+
+    cg_6->reverse_comm(this, REVERSE_RHO_G);
+
+    brick2fft(nxlo_in_6, nylo_in_6, nzlo_in_6, nxhi_in_6, nyhi_in_6, nzhi_in_6,
+              density_brick_g, density_fft_g, work1_6,remap_6);
+
+    if (differentiation_flag == 1) {
+
+      poisson_ad(work1_6, work2_6, density_fft_g, fft1_6, fft2_6,
+                 nx_pppm_6, ny_pppm_6, nz_pppm_6, nfft_6,
+                 nxlo_fft_6, nylo_fft_6, nzlo_fft_6, nxhi_fft_6,
+                 nyhi_fft_6, nzhi_fft_6, nxlo_in_6, nylo_in_6, nzlo_in_6,
+                 nxhi_in_6, nyhi_in_6, nzhi_in_6, energy_6, greensfn_6,
+                 virial_6, vg_6, vg2_6, u_brick_g, v0_brick_g, v1_brick_g,
+                 v2_brick_g, v3_brick_g, v4_brick_g, v5_brick_g);
+
+      cg_6->forward_comm(this,FORWARD_AD_G);
+
+    if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+      fieldforce_g_ad<float,double>(fix->get_mixed_buffers());
+    } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+      fieldforce_g_ad<double,double>(fix->get_double_buffers());
+    } else {
+      fieldforce_g_ad<float,float>(fix->get_single_buffers());
+    }
+
+      if (vflag_atom) cg_peratom_6->forward_comm(this,FORWARD_AD_PERATOM_G);
+
+    } else {
+      poisson_ik(work1_6, work2_6, density_fft_g, fft1_6, fft2_6,
+                 nx_pppm_6, ny_pppm_6, nz_pppm_6, nfft_6, nxlo_fft_6,
+                 nylo_fft_6, nzlo_fft_6, nxhi_fft_6, nyhi_fft_6, nzhi_fft_6,
+                 nxlo_in_6, nylo_in_6, nzlo_in_6, nxhi_in_6, nyhi_in_6,
+                 nzhi_in_6, energy_6, greensfn_6, fkx_6, fky_6, fkz_6,
+                 fkx2_6, fky2_6, fkz2_6, vdx_brick_g, vdy_brick_g,
+                 vdz_brick_g, virial_6, vg_6, vg2_6, u_brick_g, v0_brick_g,
+                 v1_brick_g, v2_brick_g, v3_brick_g, v4_brick_g, v5_brick_g);
+
+      cg_6->forward_comm(this,FORWARD_IK_G);
+
+    if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+      fieldforce_g_ik<float,double>(fix->get_mixed_buffers());
+    } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+      fieldforce_g_ik<double,double>(fix->get_double_buffers());
+    } else {
+      fieldforce_g_ik<float,float>(fix->get_single_buffers());
+    }
+
+
+      if (evflag_atom) cg_peratom_6->forward_comm(this, FORWARD_IK_PERATOM_G);
+    }
+    if (evflag_atom) fieldforce_g_peratom();
+  }
+
+  if (function[2]) {
+    //perform calculations for arithmetic mixing
+
+    if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+      particle_map<float,double>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+                                 part2grid_6, nupper_6, nlower_6,
+                                 nxlo_out_6, nylo_out_6, nzlo_out_6,
+                                 nxhi_out_6, nyhi_out_6, nzhi_out_6,
+                                 fix->get_mixed_buffers());
+      make_rho_a<float,double>(fix->get_mixed_buffers());
+    } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+      particle_map<double,double>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+                                  part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+                                  nylo_out_6, nzlo_out_6, nxhi_out_6,
+                                  nyhi_out_6, nzhi_out_6,
+                                  fix->get_double_buffers());
+      make_rho_a<double,double>(fix->get_double_buffers());
+    } else {
+      particle_map<float,float>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+                                part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+                                nylo_out_6, nzlo_out_6, nxhi_out_6,
+                                nyhi_out_6, nzhi_out_6,
+                                fix->get_single_buffers());
+      make_rho_a<float,float>(fix->get_single_buffers());
+    }
+
+    cg_6->reverse_comm(this, REVERSE_RHO_A);
+
+    brick2fft_a();
+
+    if ( differentiation_flag == 1) {
+
+      poisson_ad(work1_6, work2_6, density_fft_a3, fft1_6, fft2_6,
+                 nx_pppm_6, ny_pppm_6, nz_pppm_6, nfft_6, nxlo_fft_6,
+                 nylo_fft_6, nzlo_fft_6, nxhi_fft_6, nyhi_fft_6, nzhi_fft_6,
+                 nxlo_in_6, nylo_in_6, nzlo_in_6, nxhi_in_6, nyhi_in_6,
+                 nzhi_in_6, energy_6, greensfn_6, virial_6, vg_6, vg2_6,
+                 u_brick_a3, v0_brick_a3, v1_brick_a3, v2_brick_a3,
+                 v3_brick_a3, v4_brick_a3, v5_brick_a3);
+      poisson_2s_ad(density_fft_a0, density_fft_a6, u_brick_a0, v0_brick_a0,
+                    v1_brick_a0, v2_brick_a0, v3_brick_a0, v4_brick_a0,
+                    v5_brick_a0, u_brick_a6, v0_brick_a6, v1_brick_a6,
+                    v2_brick_a6, v3_brick_a6, v4_brick_a6, v5_brick_a6);
+      poisson_2s_ad(density_fft_a1, density_fft_a5, u_brick_a1, v0_brick_a1,
+                    v1_brick_a1, v2_brick_a1, v3_brick_a1, v4_brick_a1,
+                    v5_brick_a1, u_brick_a5, v0_brick_a5, v1_brick_a5,
+                    v2_brick_a5, v3_brick_a5, v4_brick_a5, v5_brick_a5);
+      poisson_2s_ad(density_fft_a2, density_fft_a4, u_brick_a2, v0_brick_a2,
+                    v1_brick_a2, v2_brick_a2, v3_brick_a2, v4_brick_a2,
+                    v5_brick_a2, u_brick_a4, v0_brick_a4, v1_brick_a4,
+                    v2_brick_a4, v3_brick_a4, v4_brick_a4, v5_brick_a4);
+
+      cg_6->forward_comm(this, FORWARD_AD_A);
+
+    if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+      fieldforce_a_ad<float,double>(fix->get_mixed_buffers());
+    } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+      fieldforce_a_ad<double,double>(fix->get_double_buffers());
+    } else {
+      fieldforce_a_ad<float,float>(fix->get_single_buffers());
+    }
+
+      if (evflag_atom) cg_peratom_6->forward_comm(this, FORWARD_AD_PERATOM_A);
+
+    }  else {
+
+      poisson_ik(work1_6, work2_6, density_fft_a3, fft1_6, fft2_6,
+                 nx_pppm_6, ny_pppm_6, nz_pppm_6, nfft_6, nxlo_fft_6,
+                 nylo_fft_6, nzlo_fft_6, nxhi_fft_6, nyhi_fft_6, nzhi_fft_6,
+                 nxlo_in_6, nylo_in_6, nzlo_in_6, nxhi_in_6, nyhi_in_6,
+                 nzhi_in_6, energy_6, greensfn_6, fkx_6, fky_6, fkz_6,fkx2_6,
+                 fky2_6, fkz2_6, vdx_brick_a3, vdy_brick_a3, vdz_brick_a3,
+                 virial_6, vg_6, vg2_6, u_brick_a3, v0_brick_a3, v1_brick_a3,
+                 v2_brick_a3, v3_brick_a3, v4_brick_a3, v5_brick_a3);
+      poisson_2s_ik(density_fft_a0, density_fft_a6, vdx_brick_a0,
+                    vdy_brick_a0, vdz_brick_a0, vdx_brick_a6, vdy_brick_a6,
+                    vdz_brick_a6, u_brick_a0, v0_brick_a0, v1_brick_a0,
+                    v2_brick_a0, v3_brick_a0, v4_brick_a0, v5_brick_a0,
+                    u_brick_a6, v0_brick_a6, v1_brick_a6, v2_brick_a6,
+                    v3_brick_a6, v4_brick_a6, v5_brick_a6);
+      poisson_2s_ik(density_fft_a1, density_fft_a5, vdx_brick_a1,
+                    vdy_brick_a1, vdz_brick_a1, vdx_brick_a5, vdy_brick_a5,
+                    vdz_brick_a5, u_brick_a1, v0_brick_a1, v1_brick_a1,
+                    v2_brick_a1, v3_brick_a1, v4_brick_a1, v5_brick_a1,
+                    u_brick_a5, v0_brick_a5, v1_brick_a5, v2_brick_a5,
+                    v3_brick_a5, v4_brick_a5, v5_brick_a5);
+      poisson_2s_ik(density_fft_a2, density_fft_a4, vdx_brick_a2,
+                    vdy_brick_a2, vdz_brick_a2, vdx_brick_a4, vdy_brick_a4,
+                    vdz_brick_a4, u_brick_a2, v0_brick_a2, v1_brick_a2,
+                    v2_brick_a2, v3_brick_a2, v4_brick_a2, v5_brick_a2,
+                    u_brick_a4, v0_brick_a4, v1_brick_a4, v2_brick_a4,
+                    v3_brick_a4, v4_brick_a4, v5_brick_a4);
+
+      cg_6->forward_comm(this, FORWARD_IK_A);
+
+      if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+        fieldforce_a_ik<float,double>(fix->get_mixed_buffers());
+      } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+        fieldforce_a_ik<double,double>(fix->get_double_buffers());
+      } else {
+        fieldforce_a_ik<float,float>(fix->get_single_buffers());
+      }
+
+      if (evflag_atom) cg_peratom_6->forward_comm(this, FORWARD_IK_PERATOM_A);
+    }
+    if (evflag_atom) fieldforce_a_peratom();
+  }
+
+  if (function[3]) {
+    //perform calculations if no mixing rule applies
+
+    if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+      particle_map<float,double>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+                                 part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+                                 nylo_out_6, nzlo_out_6, nxhi_out_6,
+                                 nyhi_out_6, nzhi_out_6,
+                                 fix->get_mixed_buffers());
+      make_rho_none<float,double>(fix->get_mixed_buffers());
+    } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+      particle_map<double,double>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+                                  part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+                                  nylo_out_6, nzlo_out_6, nxhi_out_6,
+                                  nyhi_out_6, nzhi_out_6,
+                                  fix->get_double_buffers());
+      make_rho_none<double,double>(fix->get_double_buffers());
+    } else {
+      particle_map<float,float>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+                                part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+                                nylo_out_6, nzlo_out_6, nxhi_out_6,
+                                nyhi_out_6, nzhi_out_6,
+                                fix->get_single_buffers());
+      make_rho_none<float,float>(fix->get_single_buffers());
+    }
+
+    cg_6->reverse_comm(this, REVERSE_RHO_NONE);
+
+    brick2fft_none();
+
+    if (differentiation_flag == 1) {
+
+      int n = 0;
+      for (int k = 0; k<nsplit_alloc/2; k++) {
+        poisson_none_ad(n,n+1,density_fft_none[n],density_fft_none[n+1],
+                        u_brick_none[n],u_brick_none[n+1],
+                        v0_brick_none, v1_brick_none, v2_brick_none,
+                        v3_brick_none, v4_brick_none, v5_brick_none);
+        n += 2;
+      }
+
+      cg_6->forward_comm(this,FORWARD_AD_NONE);
+
+    if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+      fieldforce_none_ad<float,double>(fix->get_mixed_buffers());
+    } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+      fieldforce_none_ad<double,double>(fix->get_double_buffers());
+    } else {
+      fieldforce_none_ad<float,float>(fix->get_single_buffers());
+    }
+
+      if (vflag_atom) cg_peratom_6->forward_comm(this,FORWARD_AD_PERATOM_NONE);
+
+    } else {
+      int n = 0;
+      for (int k = 0; k<nsplit_alloc/2; k++) {
+
+        poisson_none_ik(n,n+1,density_fft_none[n], density_fft_none[n+1],
+                        vdx_brick_none[n], vdy_brick_none[n],
+                        vdz_brick_none[n], vdx_brick_none[n+1],
+                        vdy_brick_none[n+1], vdz_brick_none[n+1],
+                        u_brick_none, v0_brick_none, v1_brick_none,
+                        v2_brick_none, v3_brick_none, v4_brick_none,
+                        v5_brick_none);
+        n += 2;
+      }
+
+      cg_6->forward_comm(this,FORWARD_IK_NONE);
+
+    if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+      fieldforce_none_ik<float,double>(fix->get_mixed_buffers());
+    } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+      fieldforce_none_ik<double,double>(fix->get_double_buffers());
+    } else {
+      fieldforce_none_ik<float,float>(fix->get_single_buffers());
+    }
+
+      if (evflag_atom)
+        cg_peratom_6->forward_comm(this, FORWARD_IK_PERATOM_NONE);
+    }
+    if (evflag_atom) fieldforce_none_peratom();
+  }
+
+  // update qsum and qsqsum, if atom count has changed and energy needed
+
+  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
+    qsum_qsq();
+    natoms_original = atom->natoms;
+  }
+
+  // sum energy across procs and add in volume-dependent term
+
+  const double qscale = force->qqrd2e * scale;
+  if (eflag_global) {
+    double energy_all;
+    MPI_Allreduce(&energy_1,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
+    energy_1 = energy_all;
+    MPI_Allreduce(&energy_6,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
+    energy_6 = energy_all;
+
+    energy_1 *= 0.5*volume;
+    energy_6 *= 0.5*volume;
+
+    energy_1 -= g_ewald*qsqsum/MY_PIS +
+      MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
+    energy_6 += - MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumij +
+      1.0/12.0*pow(g_ewald_6,6)*csum;
+    energy_1 *= qscale;
+  }
+
+  // sum virial across procs
+
+  if (vflag_global) {
+    double virial_all[6];
+    MPI_Allreduce(virial_1,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
+    for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];
+    MPI_Allreduce(virial_6,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
+    for (i = 0; i < 6; i++) virial[i] += 0.5*volume*virial_all[i];
+    if (function[1]+function[2]+function[3]){
+      double a =  MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumij;
+      virial[0] -= a;
+      virial[1] -= a;
+      virial[2] -= a;
+    }
+  }
+
+  if (eflag_atom) {
+    if (function[0]) {
+      double *q = atom->q;
+      for (i = 0; i < atom->nlocal; i++) {
+        eatom[i] -= qscale*g_ewald*q[i]*q[i]/MY_PIS + qscale*MY_PI2*q[i]*
+          qsum / (g_ewald*g_ewald*volume); //coulomb self energy correction
+      }
+    }
+    if (function[1] + function[2] + function[3]) {
+      int tmp;
+      for (i = 0; i < atom->nlocal; i++) {
+        tmp = atom->type[i];
+        eatom[i] += - MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumi[tmp] +
+                      1.0/12.0*pow(g_ewald_6,6)*cii[tmp];
+      }
+    }
+  }
+
+  if (vflag_atom) {
+    if (function[1] + function[2] + function[3]) {
+      int tmp;
+      for (i = 0; i < atom->nlocal; i++) {
+        tmp = atom->type[i];
+        //dispersion self virial correction
+        for (int n = 0; n < 3; n++) vatom[i][n] -= MY_PI*MY_PIS/(6*volume)*
+                                      pow(g_ewald_6,3)*csumi[tmp];
+      }
+    }
+  }
+
+
+  // 2d slab correction
+
+  if (slabflag) slabcorr(eflag);
+  if (function[0]) energy += energy_1;
+  if (function[1] + function[2] + function[3]) energy += energy_6;
+
+  // convert atoms back from lamda to box coords
+
+  if (triclinic) domain->lamda2x(atom->nlocal);
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   find center grid pt for each of my particles
+   check that full stencil for the particle will fit in my 3d brick
+   store central grid pt indices in part2grid array
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t>
+void PPPMDispIntel::particle_map(double delx, double dely, double delz,
+                                 double sft, int** p2g, int nup, int nlow,
+                                 int nxlo, int nylo, int nzlo,
+                                 int nxhi, int nyhi, int nzhi,
+                                 IntelBuffers<flt_t,acc_t> *buffers)
+{
+  int nlocal = atom->nlocal;
+  int nthr = comm->nthreads;
+
+  if (!ISFINITE(boxlo[0]) || !ISFINITE(boxlo[1]) || !ISFINITE(boxlo[2]))
+    error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
+
+  int flag = 0;
+
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nlocal, nthr, delx, dely, delz, sft, p2g, nup, nlow, nxlo,\
+           nylo, nzlo, nxhi, nyhi, nzhi) reduction(+:flag) if(!_use_lrt)
+  #endif
+  {
+    double **x = atom->x;
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delx;
+    const flt_t yi = dely;
+    const flt_t zi = delz;
+    const flt_t fshift = sft;
+
+
+    int iifrom, iito, tid;
+    IP_PRE_omp_range_id_align(iifrom, iito, tid, nlocal, nthr, sizeof(ATOM_T));
+
+    #if defined(LMP_SIMD_COMPILER)
+    #pragma vector aligned
+    #pragma simd reduction(+:flag)
+    #endif
+    for (int i = iifrom; i < iito; i++) {
+
+    // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+    // current particle coord can be outside global and local box
+    // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
+
+    int nx = static_cast<int> ((x[i][0]-lo0)*xi+fshift) - OFFSET;
+    int ny = static_cast<int> ((x[i][1]-lo1)*yi+fshift) - OFFSET;
+    int nz = static_cast<int> ((x[i][2]-lo2)*zi+fshift) - OFFSET;
+
+    p2g[i][0] = nx;
+    p2g[i][1] = ny;
+    p2g[i][2] = nz;
+
+    // check that entire stencil around nx,ny,nz will fit in my 3d brick
+
+    if (nx+nlow < nxlo || nx+nup > nxhi ||
+        ny+nlow < nylo || ny+nup > nyhi ||
+        nz+nlow < nzlo || nz+nup > nzhi)
+      flag = 1;
+  }
+  }
+
+  if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPMDisp");
+}
+
+/* ----------------------------------------------------------------------
+   create discretized "density" on section of global grid due to my particles
+   density(x,y,z) = charge "density" at grid points of my 3d brick
+   (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+   in global grid
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::make_rho_c(IntelBuffers<flt_t,acc_t> *buffers)
+{
+  // clear 3d density array
+
+  FFT_SCALAR * _noalias global_density =
+    &(density_brick[nzlo_out][nylo_out][nxlo_out]);
+
+  // loop over my charges, add their contribution to nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  //double *q = atom->q;
+  //double **x = atom->x;
+  int nlocal = atom->nlocal;
+  int nthr = comm->nthreads;
+
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nthr, nlocal, global_density) if(!_use_lrt)
+  #endif
+  {
+  double *q = atom->q;
+  double **x = atom->x;
+
+    const int nix = nxhi_out - nxlo_out + 1;
+    const int niy = nyhi_out - nylo_out + 1;
+
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv;
+    const flt_t yi = delyinv;
+    const flt_t zi = delzinv;
+    const flt_t fshift = shift;
+    const flt_t fshiftone = shiftone;
+    const flt_t fdelvolinv = delvolinv;
+
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+    FFT_SCALAR * _noalias my_density = tid == 0 ? global_density :
+      perthread_density[tid - 1];
+    // clear 3d density array
+    memset(my_density, 0, ngrid * sizeof(FFT_SCALAR));
+
+    for (int i = ifrom; i < ito; i++) {
+
+      int nx = part2grid[i][0];
+      int ny = part2grid[i][1];
+      int nz = part2grid[i][2];
+
+      int nysum = nlower + ny - nylo_out;
+      int nxsum = nlower + nx - nxlo_out;
+      int nzsum = (nlower + nz - nzlo_out)*nix*niy + nysum*nix + nxsum;
+
+      FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+      FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+      FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+      _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+      if (use_table) {
+        dx = dx*half_rho_scale + half_rho_scale_plus;
+        int idx = dx;
+        dy = dy*half_rho_scale + half_rho_scale_plus;
+        int idy = dy;
+        dz = dz*half_rho_scale + half_rho_scale_plus;
+        int idz = dz;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+          rho[0][k] = rho_lookup[idx][k];
+          rho[1][k] = rho_lookup[idy][k];
+          rho[2][k] = rho_lookup[idz][k];
+        }
+      } else {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = nlower; k <= nupper; k++) {
+          FFT_SCALAR r1,r2,r3;
+          r1 = r2 = r3 = ZEROF;
+
+          for (int l = order-1; l >= 0; l--) {
+            r1 = rho_coeff[l][k] + r1*dx;
+            r2 = rho_coeff[l][k] + r2*dy;
+            r3 = rho_coeff[l][k] + r3*dz;
+          }
+          rho[0][k-nlower] = r1;
+          rho[1][k-nlower] = r2;
+          rho[2][k-nlower] = r3;
+        }
+      }
+
+      FFT_SCALAR z0 = fdelvolinv * q[i];
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma loop_count=7
+      #endif
+      for (int n = 0; n < order; n++) {
+        int mz = n*nix*niy + nzsum;
+        FFT_SCALAR y0 = z0*rho[2][n];
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma loop_count=7
+        #endif
+        for (int m = 0; m < order; m++) {
+          int mzy = m*nix + mz;
+          FFT_SCALAR x0 = y0*rho[1][m];
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma simd
+          #endif
+          for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+            int mzyx = l + mzy;
+            my_density[mzyx] += x0*rho[0][l];
+          }
+        }
+      }
+    }
+  }
+
+  // reduce all the perthread_densities into global_density
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nthr, global_density) if(!_use_lrt)
+  #endif
+  {
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, ngrid, nthr);
+
+    #if defined(LMP_SIMD_COMPILER)
+    #pragma simd
+    #endif
+    for (int i = ifrom; i < ito; i++) {
+      for(int j = 1; j < nthr; j++) {
+        global_density[i] += perthread_density[j-1][i];
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   create discretized "density" on section of global grid due to my particles
+   density(x,y,z) = dispersion "density" at grid points of my 3d brick
+   (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+   in global grid --- geometric mixing
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::make_rho_g(IntelBuffers<flt_t,acc_t> *buffers)
+{
+  // clear 3d density array
+
+  FFT_SCALAR * _noalias global_density =
+    &(density_brick_g[nzlo_out_6][nylo_out_6][nxlo_out_6]);
+
+  // loop over my charges, add their contribution to nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  int nlocal = atom->nlocal;
+  int nthr = comm->nthreads;
+
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nthr, nlocal, global_density) if(!_use_lrt)
+  #endif
+  {
+    int type;
+    double **x = atom->x;
+
+    const int nix = nxhi_out_6 - nxlo_out_6 + 1;
+    const int niy = nyhi_out_6 - nylo_out_6 + 1;
+
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv_6;
+    const flt_t yi = delyinv_6;
+    const flt_t zi = delzinv_6;
+    const flt_t fshift = shift_6;
+    const flt_t fshiftone = shiftone_6;
+    const flt_t fdelvolinv = delvolinv_6;
+
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+    FFT_SCALAR * _noalias my_density = tid == 0 ? global_density :
+      perthread_density[tid - 1];
+
+    // clear 3d density array
+    memset(my_density, 0, ngrid_6 * sizeof(FFT_SCALAR));
+
+    for (int i = ifrom; i < ito; i++) {
+
+      int nx = part2grid_6[i][0];
+      int ny = part2grid_6[i][1];
+      int nz = part2grid_6[i][2];
+
+      int nysum = nlower_6 + ny - nylo_out_6;
+      int nxsum = nlower_6 + nx - nxlo_out_6;
+      int nzsum = (nlower_6 + nz - nzlo_out_6)*nix*niy + nysum*nix + nxsum;
+
+      FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+      FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+      FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+      _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+      if (use_table) {
+        dx = dx*half_rho_scale + half_rho_scale_plus;
+        int idx = dx;
+        dy = dy*half_rho_scale + half_rho_scale_plus;
+        int idy = dy;
+        dz = dz*half_rho_scale + half_rho_scale_plus;
+        int idz = dz;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+          rho[0][k] = rho6_lookup[idx][k];
+          rho[1][k] = rho6_lookup[idy][k];
+          rho[2][k] = rho6_lookup[idz][k];
+        }
+      } else {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = nlower_6; k <= nupper_6; k++) {
+          FFT_SCALAR r1,r2,r3;
+          r1 = r2 = r3 = ZEROF;
+
+          for (int l = order_6-1; l >= 0; l--) {
+            r1 = rho_coeff_6[l][k] + r1*dx;
+            r2 = rho_coeff_6[l][k] + r2*dy;
+            r3 = rho_coeff_6[l][k] + r3*dz;
+          }
+          rho[0][k-nlower_6] = r1;
+          rho[1][k-nlower_6] = r2;
+          rho[2][k-nlower_6] = r3;
+        }
+      }
+
+      type = atom->type[i];
+      FFT_SCALAR z0 = fdelvolinv * B[type];
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma loop_count=7
+      #endif
+      for (int n = 0; n < order_6; n++) {
+        int mz = n*nix*niy + nzsum;
+        FFT_SCALAR y0 = z0*rho[2][n];
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma loop_count=7
+        #endif
+        for (int m = 0; m < order_6; m++) {
+          int mzy = m*nix + mz;
+          FFT_SCALAR x0 = y0*rho[1][m];
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma simd
+          #endif
+          for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+            int mzyx = l + mzy;
+            my_density[mzyx] += x0*rho[0][l];
+          }
+        }
+      }
+    }
+  }
+
+  // reduce all the perthread_densities into global_density
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nthr, global_density) if(!_use_lrt)
+  #endif
+  {
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, ngrid_6, nthr);
+
+    #if defined(LMP_SIMD_COMPILER)
+    #pragma simd
+    #endif
+    for (int i = ifrom; i < ito; i++) {
+      for(int j = 1; j < nthr; j++) {
+        global_density[i] += perthread_density[j-1][i];
+      }
+    }
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+   create discretized "density" on section of global grid due to my particles
+   density(x,y,z) = dispersion "density" at grid points of my 3d brick
+   (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+   in global grid --- arithmetic mixing
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::make_rho_a(IntelBuffers<flt_t,acc_t> *buffers)
+{
+  // clear 3d density array
+
+  memset(&(density_brick_a0[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,
+         ngrid_6*sizeof(FFT_SCALAR));
+  memset(&(density_brick_a1[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,
+         ngrid_6*sizeof(FFT_SCALAR));
+  memset(&(density_brick_a2[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,
+         ngrid_6*sizeof(FFT_SCALAR));
+  memset(&(density_brick_a3[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,
+         ngrid_6*sizeof(FFT_SCALAR));
+  memset(&(density_brick_a4[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,
+         ngrid_6*sizeof(FFT_SCALAR));
+  memset(&(density_brick_a5[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,
+         ngrid_6*sizeof(FFT_SCALAR));
+  memset(&(density_brick_a6[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,
+         ngrid_6*sizeof(FFT_SCALAR));
+
+  // loop over my charges, add their contribution to nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  int nlocal = atom->nlocal;
+
+    double **x = atom->x;
+
+    const int nix = nxhi_out_6 - nxlo_out_6 + 1;
+    const int niy = nyhi_out_6 - nylo_out_6 + 1;
+
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv_6;
+    const flt_t yi = delyinv_6;
+    const flt_t zi = delzinv_6;
+    const flt_t fshift = shift_6;
+    const flt_t fshiftone = shiftone_6;
+    const flt_t fdelvolinv = delvolinv_6;
+
+    for (int i = 0; i < nlocal; i++) {
+
+      int nx = part2grid_6[i][0];
+      int ny = part2grid_6[i][1];
+      int nz = part2grid_6[i][2];
+
+      int nxsum = nx + nlower_6;
+      int nysum = ny + nlower_6;
+      int nzsum = nz + nlower_6;
+
+      FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+      FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+      FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+      _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+      if (use_table) {
+        dx = dx*half_rho_scale + half_rho_scale_plus;
+        int idx = dx;
+        dy = dy*half_rho_scale + half_rho_scale_plus;
+        int idy = dy;
+        dz = dz*half_rho_scale + half_rho_scale_plus;
+        int idz = dz;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+          rho[0][k] = rho6_lookup[idx][k];
+          rho[1][k] = rho6_lookup[idy][k];
+          rho[2][k] = rho6_lookup[idz][k];
+        }
+      } else {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = nlower_6; k <= nupper_6; k++) {
+          FFT_SCALAR r1,r2,r3;
+          r1 = r2 = r3 = ZEROF;
+
+          for (int l = order_6-1; l >= 0; l--) {
+            r1 = rho_coeff_6[l][k] + r1*dx;
+            r2 = rho_coeff_6[l][k] + r2*dy;
+            r3 = rho_coeff_6[l][k] + r3*dz;
+          }
+          rho[0][k-nlower_6] = r1;
+          rho[1][k-nlower_6] = r2;
+          rho[2][k-nlower_6] = r3;
+        }
+      }
+
+      const int type = atom->type[i];
+      FFT_SCALAR z0 = fdelvolinv;
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma loop_count=7
+      #endif
+      for (int n = 0; n < order_6; n++) {
+        int mz = n + nzsum;
+        FFT_SCALAR y0 = z0*rho[2][n];
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma loop_count=7
+        #endif
+        for (int m = 0; m < order_6; m++) {
+          int my = m + nysum;
+          FFT_SCALAR x0 = y0*rho[1][m];
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma simd
+          #endif
+          for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+            int mx = l + nxsum;
+            FFT_SCALAR w = x0*rho[0][l];
+            density_brick_a0[mz][my][mx] += w*B[7*type];
+            density_brick_a1[mz][my][mx] += w*B[7*type+1];
+            density_brick_a2[mz][my][mx] += w*B[7*type+2];
+            density_brick_a3[mz][my][mx] += w*B[7*type+3];
+            density_brick_a4[mz][my][mx] += w*B[7*type+4];
+            density_brick_a5[mz][my][mx] += w*B[7*type+5];
+            density_brick_a6[mz][my][mx] += w*B[7*type+6];
+          }
+        }
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   create discretized "density" on section of global grid due to my particles
+   density(x,y,z) = dispersion "density" at grid points of my 3d brick
+   (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+   in global grid --- case when mixing rules don't apply
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::make_rho_none(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+  FFT_SCALAR * _noalias global_density = &(density_brick_none[0][nzlo_out_6][nylo_out_6][nxlo_out_6]);
+
+  // loop over my charges, add their contribution to nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  int nlocal = atom->nlocal;
+  int nthr = comm->nthreads;
+
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nthr, nlocal, global_density) if(!_use_lrt)
+  #endif
+  {
+    int type;
+    double **x = atom->x;
+
+    const int nix = nxhi_out_6 - nxlo_out_6 + 1;
+    const int niy = nyhi_out_6 - nylo_out_6 + 1;
+
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv_6;
+    const flt_t yi = delyinv_6;
+    const flt_t zi = delzinv_6;
+    const flt_t fshift = shift_6;
+    const flt_t fshiftone = shiftone_6;
+    const flt_t fdelvolinv = delvolinv_6;
+
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+    FFT_SCALAR * _noalias my_density = tid == 0 ? global_density :
+      perthread_density[tid - 1];
+    // clear 3d density array
+    memset(my_density, 0, ngrid_6 * sizeof(FFT_SCALAR));
+
+    for (int i = ifrom; i < ito; i++) {
+
+      int nx = part2grid_6[i][0];
+      int ny = part2grid_6[i][1];
+      int nz = part2grid_6[i][2];
+
+      int nysum = nlower_6 + ny - nylo_out_6;
+      int nxsum = nlower_6 + nx - nxlo_out_6;
+      int nzsum = (nlower_6 + nz - nzlo_out_6)*nix*niy + nysum*nix + nxsum;
+
+      FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+      FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+      FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+      _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+      if (use_table) {
+        dx = dx*half_rho_scale + half_rho_scale_plus;
+        int idx = dx;
+        dy = dy*half_rho_scale + half_rho_scale_plus;
+        int idy = dy;
+        dz = dz*half_rho_scale + half_rho_scale_plus;
+        int idz = dz;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+          rho[0][k] = rho6_lookup[idx][k];
+          rho[1][k] = rho6_lookup[idy][k];
+          rho[2][k] = rho6_lookup[idz][k];
+        }
+      } else {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = nlower_6; k <= nupper_6; k++) {
+          FFT_SCALAR r1,r2,r3;
+          r1 = r2 = r3 = ZEROF;
+
+          for (int l = order_6-1; l >= 0; l--) {
+            r1 = rho_coeff_6[l][k] + r1*dx;
+            r2 = rho_coeff_6[l][k] + r2*dy;
+            r3 = rho_coeff_6[l][k] + r3*dz;
+          }
+          rho[0][k-nlower_6] = r1;
+          rho[1][k-nlower_6] = r2;
+          rho[2][k-nlower_6] = r3;
+        }
+      }
+
+      type = atom->type[i];
+      FFT_SCALAR z0 = fdelvolinv;
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma loop_count=7
+      #endif
+      for (int n = 0; n < order_6; n++) {
+        int mz = n*nix*niy + nzsum;
+        FFT_SCALAR y0 = z0*rho[2][n];
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma loop_count=7
+        #endif
+        for (int m = 0; m < order_6; m++) {
+          int mzy = m*nix + mz;
+          FFT_SCALAR x0 = y0*rho[1][m];
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma simd
+          #endif
+          for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+            int mzyx = l + mzy;
+            FFT_SCALAR w0 = x0*rho[0][l];
+            for(int k = 0; k < nsplit; k++)
+              my_density[mzyx + k*ngrid_6] += x0*rho[0][l];
+          }
+        }
+      }
+    }
+  }
+
+  // reduce all the perthread_densities into global_density
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nthr, global_density) if(!_use_lrt)
+  #endif
+  {
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, ngrid_6*nsplit, nthr);
+
+    #if defined(LMP_SIMD_COMPILER)
+    #pragma simd
+    #endif
+    for (int i = ifrom; i < ito; i++) {
+      for(int j = 1; j < nthr; j++) {
+        global_density[i] += perthread_density[j-1][i];
+      }
+    }
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get electric field & force on my particles
+   for ik scheme
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_c_ik(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of E-field on particle
+
+  //double *q = atom->q;
+  //double **x = atom->x;
+  //double **f = atom->f;
+
+  int nlocal = atom->nlocal;
+  int nthr = comm->nthreads;
+
+
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nlocal, nthr) if(!_use_lrt)
+  #endif
+  {
+
+    double *q = atom->q;
+    double **x = atom->x;
+    double **f = atom->f;
+
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv;
+    const flt_t yi = delyinv;
+    const flt_t zi = delzinv;
+    const flt_t fshiftone = shiftone;
+    const flt_t fqqrd2es = qqrd2e * scale;
+
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+    _alignvar(flt_t rho0[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+    _alignvar(flt_t rho1[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+    _alignvar(flt_t rho2[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+
+    for (int i = ifrom; i < ito; i++) {
+      int nx = part2grid[i][0];
+      int ny = part2grid[i][1];
+      int nz = part2grid[i][2];
+
+      int nxsum = nx + nlower;
+      int nysum = ny + nlower;
+      int nzsum = nz + nlower;;
+
+      FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+      FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+      FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+      if (use_table) {
+        dx = dx*half_rho_scale + half_rho_scale_plus;
+        int idx = dx;
+        dy = dy*half_rho_scale + half_rho_scale_plus;
+        int idy = dy;
+        dz = dz*half_rho_scale + half_rho_scale_plus;
+        int idz = dz;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+          rho0[k] = rho_lookup[idx][k];
+          rho1[k] = rho_lookup[idy][k];
+          rho2[k] = rho_lookup[idz][k];
+        }
+      } else {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = nlower; k <= nupper; k++) {
+          FFT_SCALAR r1 = rho_coeff[order-1][k];
+          FFT_SCALAR r2 = rho_coeff[order-1][k];
+          FFT_SCALAR r3 = rho_coeff[order-1][k];
+          for (int l = order-2; l >= 0; l--) {
+            r1 = rho_coeff[l][k] + r1*dx;
+            r2 = rho_coeff[l][k] + r2*dy;
+            r3 = rho_coeff[l][k] + r3*dz;
+          }
+
+          rho0[k-nlower] = r1;
+          rho1[k-nlower] = r2;
+          rho2[k-nlower] = r3;
+        }
+      }
+
+      _alignvar(FFT_SCALAR ekx_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma loop_count=7
+      #endif
+      for (int n = 0; n < order; n++) {
+        int mz = n+nzsum;
+        FFT_SCALAR z0 = rho2[n];
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma loop_count=7
+        #endif
+        for (int m = 0; m < order; m++) {
+          int my = m+nysum;
+          FFT_SCALAR y0 = z0*rho1[m];
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma simd
+          #endif
+          for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+            int mx = l+nxsum;
+            FFT_SCALAR x0 = y0*rho0[l];
+              ekx_arr[l] -= x0*vdx_brick[mz][my][mx];
+              eky_arr[l] -= x0*vdy_brick[mz][my][mx];
+              ekz_arr[l] -= x0*vdz_brick[mz][my][mx];
+
+          }
+        }
+      }
+
+      FFT_SCALAR ekx, eky, ekz;
+      ekx = eky = ekz = ZEROF;
+
+
+        for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+          ekx += ekx_arr[l];
+          eky += eky_arr[l];
+          ekz += ekz_arr[l];
+        }
+
+      // convert E-field to force
+
+      const flt_t qfactor = fqqrd2es * q[i];
+      f[i][0] += qfactor*ekx;
+      f[i][1] += qfactor*eky;
+      if (slabflag != 2) f[i][2] += qfactor*ekz;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get electric field & force on my particles
+   for ad scheme
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_c_ad(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of E-field on particle
+
+  //double *q = atom->q;
+  //double **x = atom->x;
+  //double **f = atom->f;
+
+  int nlocal = atom->nlocal;
+  int nthr = comm->nthreads;
+
+  FFT_SCALAR * _noalias const particle_ekx = this->particle_ekx;
+  FFT_SCALAR * _noalias const particle_eky = this->particle_eky;
+  FFT_SCALAR * _noalias const particle_ekz = this->particle_ekz;
+
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nlocal, nthr) if(!_use_lrt)
+  #endif
+  {
+
+    double *prd;
+    if (triclinic == 0) prd = domain->prd;
+    else prd = domain->prd_lamda;
+
+    double *q = atom->q;
+    double **x = atom->x;
+    double **f = atom->f;
+    const flt_t ftwo_pi = MY_PI * 2.0;
+    const flt_t ffour_pi = MY_PI * 4.0;
+
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv;
+    const flt_t yi = delyinv;
+    const flt_t zi = delzinv;
+    const flt_t fshiftone = shiftone;
+    const flt_t fqqrd2es = qqrd2e * scale;
+
+    const double xprd = prd[0];
+    const double yprd = prd[1];
+    const double zprd = prd[2]*slab_volfactor;
+
+    const flt_t hx_inv = nx_pppm/xprd;
+    const flt_t hy_inv = ny_pppm/yprd;
+    const flt_t hz_inv = nz_pppm/zprd;
+
+    const flt_t fsf_coeff0 = sf_coeff[0];
+    const flt_t fsf_coeff1 = sf_coeff[1];
+    const flt_t fsf_coeff2 = sf_coeff[2];
+    const flt_t fsf_coeff3 = sf_coeff[3];
+    const flt_t fsf_coeff4 = sf_coeff[4];
+    const flt_t fsf_coeff5 = sf_coeff[5];
+
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+    _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+    _alignvar(flt_t drho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+    for (int i = ifrom; i < ito; i++) {
+      int nx = part2grid[i][0];
+      int ny = part2grid[i][1];
+      int nz = part2grid[i][2];
+      FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+      FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+      FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+      int nxsum = nx + nlower;
+      int nysum = ny + nlower;
+      int nzsum = nz + nlower;
+
+      if (use_table) {
+        dx = dx*half_rho_scale + half_rho_scale_plus;
+        int idx = dx;
+        dy = dy*half_rho_scale + half_rho_scale_plus;
+        int idy = dy;
+        dz = dz*half_rho_scale + half_rho_scale_plus;
+        int idz = dz;
+
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+          rho[0][k] = rho_lookup[idx][k];
+          rho[1][k] = rho_lookup[idy][k];
+          rho[2][k] = rho_lookup[idz][k];
+          drho[0][k] = drho_lookup[idx][k];
+          drho[1][k] = drho_lookup[idy][k];
+          drho[2][k] = drho_lookup[idz][k];
+        }
+      } else {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = nlower; k <= nupper; k++) {
+          FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
+          dr1 = dr2 = dr3 = ZEROF;
+
+          r1 = rho_coeff[order-1][k];
+          r2 = rho_coeff[order-1][k];
+          r3 = rho_coeff[order-1][k];
+          for (int l = order-2; l >= 0; l--) {
+            r1 = rho_coeff[l][k] + r1 * dx;
+            r2 = rho_coeff[l][k] + r2 * dy;
+            r3 = rho_coeff[l][k] + r3 * dz;
+            dr1 = drho_coeff[l][k] + dr1 * dx;
+            dr2 = drho_coeff[l][k] + dr2 * dy;
+            dr3 = drho_coeff[l][k] + dr3 * dz;
+          }
+          rho[0][k-nlower] = r1;
+          rho[1][k-nlower] = r2;
+          rho[2][k-nlower] = r3;
+          drho[0][k-nlower] = dr1;
+          drho[1][k-nlower] = dr2;
+          drho[2][k-nlower] = dr3;
+        }
+      }
+      _alignvar(FFT_SCALAR ekx[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+      particle_ekx[i] = particle_eky[i] = particle_ekz[i] = ZEROF;
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma loop_count=7
+      #endif
+      for (int n = 0; n < order; n++) {
+        int mz = n + nzsum;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma loop_count=7
+        #endif
+        for (int m = 0; m < order; m++) {
+          int my = m + nysum;
+          FFT_SCALAR ekx_p = rho[1][m] * rho[2][n];
+          FFT_SCALAR eky_p = drho[1][m] * rho[2][n];
+          FFT_SCALAR ekz_p = rho[1][m] * drho[2][n];
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma simd
+          #endif
+          for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+            int mx = l + nxsum;
+            ekx[l] += drho[0][l] * ekx_p * u_brick[mz][my][mx];
+            eky[l] +=  rho[0][l] * eky_p * u_brick[mz][my][mx];
+            ekz[l] +=  rho[0][l] * ekz_p * u_brick[mz][my][mx];
+          }
+        }
+      }
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma simd
+      #endif
+      for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++){
+        particle_ekx[i] += ekx[l];
+        particle_eky[i] += eky[l];
+        particle_ekz[i] += ekz[l];
+      }
+    }
+    #if defined(LMP_SIMD_COMPILER)
+    #pragma simd
+    #endif
+    for (int i = ifrom; i < ito; i++) {
+      particle_ekx[i] *= hx_inv;
+      particle_eky[i] *= hy_inv;
+      particle_ekz[i] *= hz_inv;
+
+      // convert E-field to force
+
+      const flt_t qfactor = fqqrd2es * q[i];
+      const flt_t twoqsq = (flt_t)2.0 * q[i] * q[i];
+
+      const flt_t s1 = x[i][0] * hx_inv;
+      const flt_t s2 = x[i][1] * hy_inv;
+      const flt_t s3 = x[i][2] * hz_inv;
+      flt_t sf = fsf_coeff0 * sin(ftwo_pi * s1);
+      sf += fsf_coeff1 * sin(ffour_pi * s1);
+      sf *= twoqsq;
+      f[i][0] += qfactor * particle_ekx[i] - fqqrd2es * sf;
+
+      sf = fsf_coeff2 * sin(ftwo_pi * s2);
+      sf += fsf_coeff3 * sin(ffour_pi * s2);
+      sf *= twoqsq;
+      f[i][1] += qfactor * particle_eky[i] - fqqrd2es * sf;
+
+      sf = fsf_coeff4 * sin(ftwo_pi * s3);
+      sf += fsf_coeff5 * sin(ffour_pi * s3);
+      sf *= twoqsq;
+
+      if (slabflag != 2) f[i][2] += qfactor * particle_ekz[i] - fqqrd2es * sf;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get dispersion field & force on my particles
+   for geometric mixing rule
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_g_ik(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of dispersion field on particle
+
+  int nlocal = atom->nlocal;
+  int nthr = comm->nthreads;
+
+
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nlocal, nthr) if(!_use_lrt)
+  #endif
+  {
+
+    double lj;
+    int type;
+    double **x = atom->x;
+    double **f = atom->f;
+
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv_6;
+    const flt_t yi = delyinv_6;
+    const flt_t zi = delzinv_6;
+    const flt_t fshiftone = shiftone_6;
+
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+    _alignvar(flt_t rho0[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+    _alignvar(flt_t rho1[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+    _alignvar(flt_t rho2[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+
+    for (int i = ifrom; i < ito; i++) {
+      int nx = part2grid_6[i][0];
+      int ny = part2grid_6[i][1];
+      int nz = part2grid_6[i][2];
+
+      int nxsum = nx + nlower_6;
+      int nysum = ny + nlower_6;
+      int nzsum = nz + nlower_6;
+
+      FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+      FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+      FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+      if (use_table) {
+        dx = dx*half_rho_scale + half_rho_scale_plus;
+        int idx = dx;
+        dy = dy*half_rho_scale + half_rho_scale_plus;
+        int idy = dy;
+        dz = dz*half_rho_scale + half_rho_scale_plus;
+        int idz = dz;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+          rho0[k] = rho6_lookup[idx][k];
+          rho1[k] = rho6_lookup[idy][k];
+          rho2[k] = rho6_lookup[idz][k];
+        }
+      } else {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = nlower_6; k <= nupper_6; k++) {
+          FFT_SCALAR r1 = rho_coeff_6[order_6-1][k];
+          FFT_SCALAR r2 = rho_coeff_6[order_6-1][k];
+          FFT_SCALAR r3 = rho_coeff_6[order_6-1][k];
+          for (int l = order_6-2; l >= 0; l--) {
+            r1 = rho_coeff_6[l][k] + r1*dx;
+            r2 = rho_coeff_6[l][k] + r2*dy;
+            r3 = rho_coeff_6[l][k] + r3*dz;
+          }
+
+          rho0[k-nlower_6] = r1;
+          rho1[k-nlower_6] = r2;
+          rho2[k-nlower_6] = r3;
+        }
+      }
+
+      _alignvar(FFT_SCALAR ekx_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma loop_count=7
+      #endif
+      for (int n = 0; n < order_6; n++) {
+        int mz = n+nzsum;
+        FFT_SCALAR z0 = rho2[n];
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma loop_count=7
+        #endif
+        for (int m = 0; m < order_6; m++) {
+          int my = m+nysum;
+          FFT_SCALAR y0 = z0*rho1[m];
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma simd
+          #endif
+          for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+            int mx = l+nxsum;
+            FFT_SCALAR x0 = y0*rho0[l];
+              ekx_arr[l] -= x0*vdx_brick_g[mz][my][mx];
+              eky_arr[l] -= x0*vdy_brick_g[mz][my][mx];
+              ekz_arr[l] -= x0*vdz_brick_g[mz][my][mx];
+
+          }
+        }
+      }
+
+      FFT_SCALAR ekx, eky, ekz;
+      ekx = eky = ekz = ZEROF;
+
+
+        for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+          ekx += ekx_arr[l];
+          eky += eky_arr[l];
+          ekz += ekz_arr[l];
+        }
+
+      // convert E-field to force
+
+      type = atom->type[i];
+      lj = B[type];
+      f[i][0] += lj*ekx;
+      f[i][1] += lj*eky;
+      if (slabflag != 2) f[i][2] += lj*ekz;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get dispersion field & force on my particles
+   for geometric mixing rule for ad scheme
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_g_ad(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of dispersion field on particle
+
+  int nlocal = atom->nlocal;
+  int nthr = comm->nthreads;
+
+  FFT_SCALAR * _noalias const particle_ekx = this->particle_ekx;
+  FFT_SCALAR * _noalias const particle_eky = this->particle_eky;
+  FFT_SCALAR * _noalias const particle_ekz = this->particle_ekz;
+
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nlocal, nthr) if(!_use_lrt)
+  #endif
+  {
+
+    double *prd;
+    if (triclinic == 0) prd = domain->prd;
+    else prd = domain->prd_lamda;
+
+    double **x = atom->x;
+    double **f = atom->f;
+    const flt_t ftwo_pi = MY_PI * 2.0;
+    const flt_t ffour_pi = MY_PI * 4.0;
+
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv_6;
+    const flt_t yi = delyinv_6;
+    const flt_t zi = delzinv_6;
+    const flt_t fshiftone = shiftone_6;
+
+    const double xprd = prd[0];
+    const double yprd = prd[1];
+    const double zprd = prd[2]*slab_volfactor;
+
+    const flt_t hx_inv = nx_pppm_6/xprd;
+    const flt_t hy_inv = ny_pppm_6/yprd;
+    const flt_t hz_inv = nz_pppm_6/zprd;
+
+    const flt_t fsf_coeff0 = sf_coeff_6[0];
+    const flt_t fsf_coeff1 = sf_coeff_6[1];
+    const flt_t fsf_coeff2 = sf_coeff_6[2];
+    const flt_t fsf_coeff3 = sf_coeff_6[3];
+    const flt_t fsf_coeff4 = sf_coeff_6[4];
+    const flt_t fsf_coeff5 = sf_coeff_6[5];
+
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+    _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+    _alignvar(flt_t drho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+    for (int i = ifrom; i < ito; i++) {
+      int nx = part2grid_6[i][0];
+      int ny = part2grid_6[i][1];
+      int nz = part2grid_6[i][2];
+      FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+      FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+      FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+      int nxsum = nx + nlower_6;
+      int nysum = ny + nlower_6;
+      int nzsum = nz + nlower_6;
+
+      if (use_table) {
+        dx = dx*half_rho_scale + half_rho_scale_plus;
+        int idx = dx;
+        dy = dy*half_rho_scale + half_rho_scale_plus;
+        int idy = dy;
+        dz = dz*half_rho_scale + half_rho_scale_plus;
+        int idz = dz;
+
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+          rho[0][k] = rho6_lookup[idx][k];
+          rho[1][k] = rho6_lookup[idy][k];
+          rho[2][k] = rho6_lookup[idz][k];
+          drho[0][k] = drho6_lookup[idx][k];
+          drho[1][k] = drho6_lookup[idy][k];
+          drho[2][k] = drho6_lookup[idz][k];
+        }
+      } else {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = nlower_6; k <= nupper_6; k++) {
+          FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
+          dr1 = dr2 = dr3 = ZEROF;
+
+          r1 = rho_coeff_6[order_6-1][k];
+          r2 = rho_coeff_6[order_6-1][k];
+          r3 = rho_coeff_6[order_6-1][k];
+          for (int l = order_6-2; l >= 0; l--) {
+            r1 = rho_coeff_6[l][k] + r1 * dx;
+            r2 = rho_coeff_6[l][k] + r2 * dy;
+            r3 = rho_coeff_6[l][k] + r3 * dz;
+            dr1 = drho_coeff_6[l][k] + dr1 * dx;
+            dr2 = drho_coeff_6[l][k] + dr2 * dy;
+            dr3 = drho_coeff_6[l][k] + dr3 * dz;
+          }
+          rho[0][k-nlower_6] = r1;
+          rho[1][k-nlower_6] = r2;
+          rho[2][k-nlower_6] = r3;
+          drho[0][k-nlower_6] = dr1;
+          drho[1][k-nlower_6] = dr2;
+          drho[2][k-nlower_6] = dr3;
+        }
+      }
+      _alignvar(FFT_SCALAR ekx[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+      particle_ekx[i] = particle_eky[i] = particle_ekz[i] = ZEROF;
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma loop_count=7
+      #endif
+      for (int n = 0; n < order_6; n++) {
+        int mz = n + nzsum;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma loop_count=7
+        #endif
+        for (int m = 0; m < order_6; m++) {
+          int my = m + nysum;
+          FFT_SCALAR ekx_p = rho[1][m] * rho[2][n];
+          FFT_SCALAR eky_p = drho[1][m] * rho[2][n];
+          FFT_SCALAR ekz_p = rho[1][m] * drho[2][n];
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma simd
+          #endif
+          for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+            int mx = l + nxsum;
+            ekx[l] += drho[0][l] * ekx_p * u_brick_g[mz][my][mx];
+            eky[l] +=  rho[0][l] * eky_p * u_brick_g[mz][my][mx];
+            ekz[l] +=  rho[0][l] * ekz_p * u_brick_g[mz][my][mx];
+          }
+        }
+      }
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma simd
+      #endif
+      for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++){
+        particle_ekx[i] += ekx[l];
+        particle_eky[i] += eky[l];
+        particle_ekz[i] += ekz[l];
+      }
+    }
+    #if defined(LMP_SIMD_COMPILER)
+    #pragma simd
+    #endif
+    for (int i = ifrom; i < ito; i++) {
+      particle_ekx[i] *= hx_inv;
+      particle_eky[i] *= hy_inv;
+      particle_ekz[i] *= hz_inv;
+
+      // convert E-field to force
+
+      const int type = atom->type[i];
+      const flt_t lj = B[type];
+      const flt_t twoljsq = 2.*lj*lj;
+
+      const flt_t s1 = x[i][0] * hx_inv;
+      const flt_t s2 = x[i][1] * hy_inv;
+      const flt_t s3 = x[i][2] * hz_inv;
+      flt_t sf = fsf_coeff0 * sin(ftwo_pi * s1);
+      sf += fsf_coeff1 * sin(ffour_pi * s1);
+      sf *= twoljsq;
+      f[i][0] += lj * particle_ekx[i] - sf;
+
+      sf = fsf_coeff2 * sin(ftwo_pi * s2);
+      sf += fsf_coeff3 * sin(ffour_pi * s2);
+      sf *= twoljsq;
+      f[i][1] += lj * particle_eky[i] - sf;
+
+      sf = fsf_coeff4 * sin(ftwo_pi * s3);
+      sf += fsf_coeff5 * sin(ffour_pi * s3);
+      sf *= twoljsq;
+
+      if (slabflag != 2) f[i][2] += lj * particle_ekz[i] -  sf;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get dispersion field & force on my particles
+   for arithmetic mixing rule and ik scheme
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_a_ik(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of dispersion field on particle
+
+  int nlocal = atom->nlocal;
+  int nthr = comm->nthreads;
+
+
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nlocal, nthr) if(!_use_lrt)
+  #endif
+  {
+    double **x = atom->x;
+    double **f = atom->f;
+
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv_6;
+    const flt_t yi = delyinv_6;
+    const flt_t zi = delzinv_6;
+    const flt_t fshiftone = shiftone_6;
+
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+    _alignvar(flt_t rho0[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+    _alignvar(flt_t rho1[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+    _alignvar(flt_t rho2[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+
+    for (int i = ifrom; i < ito; i++) {
+      int nx = part2grid_6[i][0];
+      int ny = part2grid_6[i][1];
+      int nz = part2grid_6[i][2];
+
+      int nxsum = nx + nlower_6;
+      int nysum = ny + nlower_6;
+      int nzsum = nz + nlower_6;
+
+      FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+      FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+      FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+      if (use_table) {
+        dx = dx*half_rho_scale + half_rho_scale_plus;
+        int idx = dx;
+        dy = dy*half_rho_scale + half_rho_scale_plus;
+        int idy = dy;
+        dz = dz*half_rho_scale + half_rho_scale_plus;
+        int idz = dz;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+          rho0[k] = rho6_lookup[idx][k];
+          rho1[k] = rho6_lookup[idy][k];
+          rho2[k] = rho6_lookup[idz][k];
+        }
+      } else {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = nlower_6; k <= nupper_6; k++) {
+          FFT_SCALAR r1 = rho_coeff_6[order_6-1][k];
+          FFT_SCALAR r2 = rho_coeff_6[order_6-1][k];
+          FFT_SCALAR r3 = rho_coeff_6[order_6-1][k];
+          for (int l = order_6-2; l >= 0; l--) {
+            r1 = rho_coeff_6[l][k] + r1*dx;
+            r2 = rho_coeff_6[l][k] + r2*dy;
+            r3 = rho_coeff_6[l][k] + r3*dz;
+          }
+
+          rho0[k-nlower_6] = r1;
+          rho1[k-nlower_6] = r2;
+          rho2[k-nlower_6] = r3;
+        }
+      }
+
+      _alignvar(FFT_SCALAR ekx0_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky0_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz0_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekx1_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky1_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz1_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekx2_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky2_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz2_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekx3_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky3_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz3_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekx4_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky4_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz4_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekx5_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky5_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz5_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekx6_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky6_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz6_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma loop_count=7
+      #endif
+      for (int n = 0; n < order_6; n++) {
+        int mz = n+nzsum;
+        FFT_SCALAR z0 = rho2[n];
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma loop_count=7
+        #endif
+        for (int m = 0; m < order_6; m++) {
+          int my = m+nysum;
+          FFT_SCALAR y0 = z0*rho1[m];
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma simd
+          #endif
+          for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+            int mx = l+nxsum;
+            FFT_SCALAR x0 = y0*rho0[l];
+              ekx0_arr[l] -= x0*vdx_brick_a0[mz][my][mx];
+              eky0_arr[l] -= x0*vdy_brick_a0[mz][my][mx];
+              ekz0_arr[l] -= x0*vdz_brick_a0[mz][my][mx];
+              ekx1_arr[l] -= x0*vdx_brick_a1[mz][my][mx];
+              eky1_arr[l] -= x0*vdy_brick_a1[mz][my][mx];
+              ekz1_arr[l] -= x0*vdz_brick_a1[mz][my][mx];
+              ekx2_arr[l] -= x0*vdx_brick_a2[mz][my][mx];
+              eky2_arr[l] -= x0*vdy_brick_a2[mz][my][mx];
+              ekz2_arr[l] -= x0*vdz_brick_a2[mz][my][mx];
+              ekx3_arr[l] -= x0*vdx_brick_a3[mz][my][mx];
+              eky3_arr[l] -= x0*vdy_brick_a3[mz][my][mx];
+              ekz3_arr[l] -= x0*vdz_brick_a3[mz][my][mx];
+              ekx4_arr[l] -= x0*vdx_brick_a4[mz][my][mx];
+              eky4_arr[l] -= x0*vdy_brick_a4[mz][my][mx];
+              ekz4_arr[l] -= x0*vdz_brick_a4[mz][my][mx];
+              ekx5_arr[l] -= x0*vdx_brick_a5[mz][my][mx];
+              eky5_arr[l] -= x0*vdy_brick_a5[mz][my][mx];
+              ekz5_arr[l] -= x0*vdz_brick_a5[mz][my][mx];
+              ekx6_arr[l] -= x0*vdx_brick_a6[mz][my][mx];
+              eky6_arr[l] -= x0*vdy_brick_a6[mz][my][mx];
+              ekz6_arr[l] -= x0*vdz_brick_a6[mz][my][mx];
+          }
+        }
+      }
+
+      FFT_SCALAR ekx0, eky0, ekz0, ekx1, eky1, ekz1, ekx2, eky2, ekz2;
+      FFT_SCALAR ekx3, eky3, ekz3, ekx4, eky4, ekz4, ekx5, eky5, ekz5;
+      FFT_SCALAR ekx6, eky6, ekz6;
+      ekx0 = eky0 = ekz0 = ZEROF;
+      ekx1 = eky1 = ekz1 = ZEROF;
+      ekx2 = eky2 = ekz2 = ZEROF;
+      ekx3 = eky3 = ekz3 = ZEROF;
+      ekx4 = eky4 = ekz4 = ZEROF;
+      ekx5 = eky5 = ekz5 = ZEROF;
+      ekx6 = eky6 = ekz6 = ZEROF;
+
+        for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+          ekx0 += ekx0_arr[l];
+          eky0 += eky0_arr[l];
+          ekz0 += ekz0_arr[l];
+          ekx1 += ekx1_arr[l];
+          eky1 += eky1_arr[l];
+          ekz1 += ekz1_arr[l];
+          ekx2 += ekx2_arr[l];
+          eky2 += eky2_arr[l];
+          ekz2 += ekz2_arr[l];
+          ekx3 += ekx3_arr[l];
+          eky3 += eky3_arr[l];
+          ekz3 += ekz3_arr[l];
+          ekx4 += ekx4_arr[l];
+          eky4 += eky4_arr[l];
+          ekz4 += ekz4_arr[l];
+          ekx5 += ekx5_arr[l];
+          eky5 += eky5_arr[l];
+          ekz5 += ekz5_arr[l];
+          ekx6 += ekx6_arr[l];
+          eky6 += eky6_arr[l];
+          ekz6 += ekz6_arr[l];
+        }
+
+      // convert D-field to force
+
+      const int type = atom->type[i];
+      const FFT_SCALAR lj0 = B[7*type+6];
+      const FFT_SCALAR lj1 = B[7*type+5];
+      const FFT_SCALAR lj2 = B[7*type+4];
+      const FFT_SCALAR lj3 = B[7*type+3];
+      const FFT_SCALAR lj4 = B[7*type+2];
+      const FFT_SCALAR lj5 = B[7*type+1];
+      const FFT_SCALAR lj6 = B[7*type];
+
+      f[i][0] += lj0*ekx0 + lj1*ekx1 + lj2*ekx2 + lj3*ekx3 +
+        lj4*ekx4 + lj5*ekx5 + lj6*ekx6;
+      f[i][1] += lj0*eky0 + lj1*eky1 + lj2*eky2 + lj3*eky3 +
+        lj4*eky4 + lj5*eky5 + lj6*eky6;
+      if (slabflag != 2) f[i][2] += lj0*ekz0 + lj1*ekz1 + lj2*ekz2 +
+                           lj3*ekz3 + lj4*ekz4 + lj5*ekz5 + lj6*ekz6;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get dispersion field & force on my particles
+   for arithmetic mixing rule for the ad scheme
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_a_ad(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of dispersion field on particle
+
+  int nlocal = atom->nlocal;
+  int nthr = comm->nthreads;
+
+  FFT_SCALAR * _noalias const particle_ekx0 = this->particle_ekx0;
+  FFT_SCALAR * _noalias const particle_eky0 = this->particle_eky0;
+  FFT_SCALAR * _noalias const particle_ekz0 = this->particle_ekz0;
+  FFT_SCALAR * _noalias const particle_ekx1 = this->particle_ekx1;
+  FFT_SCALAR * _noalias const particle_eky1 = this->particle_eky1;
+  FFT_SCALAR * _noalias const particle_ekz1 = this->particle_ekz1;
+  FFT_SCALAR * _noalias const particle_ekx2 = this->particle_ekx2;
+  FFT_SCALAR * _noalias const particle_eky2 = this->particle_eky2;
+  FFT_SCALAR * _noalias const particle_ekz2 = this->particle_ekz2;
+  FFT_SCALAR * _noalias const particle_ekx3 = this->particle_ekx3;
+  FFT_SCALAR * _noalias const particle_eky3 = this->particle_eky3;
+  FFT_SCALAR * _noalias const particle_ekz3 = this->particle_ekz3;
+  FFT_SCALAR * _noalias const particle_ekx4 = this->particle_ekx4;
+  FFT_SCALAR * _noalias const particle_eky4 = this->particle_eky4;
+  FFT_SCALAR * _noalias const particle_ekz4 = this->particle_ekz4;
+  FFT_SCALAR * _noalias const particle_ekx5 = this->particle_ekx5;
+  FFT_SCALAR * _noalias const particle_eky5 = this->particle_eky5;
+  FFT_SCALAR * _noalias const particle_ekz5 = this->particle_ekz5;
+  FFT_SCALAR * _noalias const particle_ekx6 = this->particle_ekx6;
+  FFT_SCALAR * _noalias const particle_eky6 = this->particle_eky6;
+  FFT_SCALAR * _noalias const particle_ekz6 = this->particle_ekz6;
+
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nlocal, nthr) if(!_use_lrt)
+  #endif
+  {
+
+    double *prd;
+    if (triclinic == 0) prd = domain->prd;
+    else prd = domain->prd_lamda;
+
+    double **x = atom->x;
+    double **f = atom->f;
+    const flt_t ftwo_pi = MY_PI * 2.0;
+    const flt_t ffour_pi = MY_PI * 4.0;
+
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv_6;
+    const flt_t yi = delyinv_6;
+    const flt_t zi = delzinv_6;
+    const flt_t fshiftone = shiftone_6;
+
+    const double xprd = prd[0];
+    const double yprd = prd[1];
+    const double zprd = prd[2]*slab_volfactor;
+
+    const flt_t hx_inv = nx_pppm_6/xprd;
+    const flt_t hy_inv = ny_pppm_6/yprd;
+    const flt_t hz_inv = nz_pppm_6/zprd;
+
+    const flt_t fsf_coeff0 = sf_coeff_6[0];
+    const flt_t fsf_coeff1 = sf_coeff_6[1];
+    const flt_t fsf_coeff2 = sf_coeff_6[2];
+    const flt_t fsf_coeff3 = sf_coeff_6[3];
+    const flt_t fsf_coeff4 = sf_coeff_6[4];
+    const flt_t fsf_coeff5 = sf_coeff_6[5];
+
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+    _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+    _alignvar(flt_t drho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+    for (int i = ifrom; i < ito; i++) {
+      int nx = part2grid_6[i][0];
+      int ny = part2grid_6[i][1];
+      int nz = part2grid_6[i][2];
+      FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+      FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+      FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+      int nxsum = nx + nlower_6;
+      int nysum = ny + nlower_6;
+      int nzsum = nz + nlower_6;
+
+      if (use_table) {
+        dx = dx*half_rho_scale + half_rho_scale_plus;
+        int idx = dx;
+        dy = dy*half_rho_scale + half_rho_scale_plus;
+        int idy = dy;
+        dz = dz*half_rho_scale + half_rho_scale_plus;
+        int idz = dz;
+
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+          rho[0][k] = rho6_lookup[idx][k];
+          rho[1][k] = rho6_lookup[idy][k];
+          rho[2][k] = rho6_lookup[idz][k];
+          drho[0][k] = drho6_lookup[idx][k];
+          drho[1][k] = drho6_lookup[idy][k];
+          drho[2][k] = drho6_lookup[idz][k];
+        }
+      } else {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = nlower_6; k <= nupper_6; k++) {
+          FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
+          dr1 = dr2 = dr3 = ZEROF;
+
+          r1 = rho_coeff_6[order_6-1][k];
+          r2 = rho_coeff_6[order_6-1][k];
+          r3 = rho_coeff_6[order_6-1][k];
+          for (int l = order_6-2; l >= 0; l--) {
+            r1 = rho_coeff_6[l][k] + r1 * dx;
+            r2 = rho_coeff_6[l][k] + r2 * dy;
+            r3 = rho_coeff_6[l][k] + r3 * dz;
+            dr1 = drho_coeff_6[l][k] + dr1 * dx;
+            dr2 = drho_coeff_6[l][k] + dr2 * dy;
+            dr3 = drho_coeff_6[l][k] + dr3 * dz;
+          }
+          rho[0][k-nlower_6] = r1;
+          rho[1][k-nlower_6] = r2;
+          rho[2][k-nlower_6] = r3;
+          drho[0][k-nlower_6] = dr1;
+          drho[1][k-nlower_6] = dr2;
+          drho[2][k-nlower_6] = dr3;
+        }
+      }
+      _alignvar(FFT_SCALAR ekx0[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky0[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz0[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekx1[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky1[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz1[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekx2[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky2[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz2[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekx3[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky3[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz3[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekx4[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky4[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz4[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekx5[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky5[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz5[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekx6[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky6[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz6[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+      particle_ekx0[i] = particle_eky0[i] = particle_ekz0[i] = ZEROF;
+      particle_ekx1[i] = particle_eky1[i] = particle_ekz1[i] = ZEROF;
+      particle_ekx2[i] = particle_eky2[i] = particle_ekz2[i] = ZEROF;
+      particle_ekx3[i] = particle_eky3[i] = particle_ekz3[i] = ZEROF;
+      particle_ekx4[i] = particle_eky4[i] = particle_ekz4[i] = ZEROF;
+      particle_ekx5[i] = particle_eky5[i] = particle_ekz5[i] = ZEROF;
+      particle_ekx6[i] = particle_eky6[i] = particle_ekz6[i] = ZEROF;
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma loop_count=7
+      #endif
+      for (int n = 0; n < order_6; n++) {
+        int mz = n + nzsum;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma loop_count=7
+        #endif
+        for (int m = 0; m < order_6; m++) {
+          int my = m + nysum;
+          FFT_SCALAR ekx_p = rho[1][m] * rho[2][n];
+          FFT_SCALAR eky_p = drho[1][m] * rho[2][n];
+          FFT_SCALAR ekz_p = rho[1][m] * drho[2][n];
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma simd
+          #endif
+          for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+            int mx = l + nxsum;
+            FFT_SCALAR x0 = drho[0][l] * ekx_p;
+            FFT_SCALAR y0 = rho[0][l] * eky_p;
+            FFT_SCALAR z0 = rho[0][l] * ekz_p;
+
+            ekx0[l] +=  x0 * u_brick_a0[mz][my][mx];
+            eky0[l] +=  y0 * u_brick_a0[mz][my][mx];
+            ekz0[l] +=  z0 * u_brick_a0[mz][my][mx];
+            ekx1[l] +=  x0 * u_brick_a1[mz][my][mx];
+            eky1[l] +=  y0 * u_brick_a1[mz][my][mx];
+            ekz1[l] +=  z0 * u_brick_a1[mz][my][mx];
+            ekx2[l] +=  x0 * u_brick_a2[mz][my][mx];
+            eky2[l] +=  y0 * u_brick_a2[mz][my][mx];
+            ekz2[l] +=  z0 * u_brick_a2[mz][my][mx];
+            ekx3[l] +=  x0 * u_brick_a3[mz][my][mx];
+            eky3[l] +=  y0 * u_brick_a3[mz][my][mx];
+            ekz3[l] +=  z0 * u_brick_a3[mz][my][mx];
+            ekx4[l] +=  x0 * u_brick_a4[mz][my][mx];
+            eky4[l] +=  y0 * u_brick_a4[mz][my][mx];
+            ekz4[l] +=  z0 * u_brick_a4[mz][my][mx];
+            ekx5[l] +=  x0 * u_brick_a5[mz][my][mx];
+            eky5[l] +=  y0 * u_brick_a5[mz][my][mx];
+            ekz5[l] +=  z0 * u_brick_a5[mz][my][mx];
+            ekx6[l] +=  x0 * u_brick_a6[mz][my][mx];
+            eky6[l] +=  y0 * u_brick_a6[mz][my][mx];
+            ekz6[l] +=  z0 * u_brick_a6[mz][my][mx];
+          }
+        }
+      }
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma simd
+      #endif
+      for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++){
+        particle_ekx0[i] += ekx0[l];
+        particle_eky0[i] += eky0[l];
+        particle_ekz0[i] += ekz0[l];
+        particle_ekx1[i] += ekx1[l];
+        particle_eky1[i] += eky1[l];
+        particle_ekz1[i] += ekz1[l];
+        particle_ekx2[i] += ekx2[l];
+        particle_eky2[i] += eky2[l];
+        particle_ekz2[i] += ekz2[l];
+        particle_ekx3[i] += ekx3[l];
+        particle_eky3[i] += eky3[l];
+        particle_ekz3[i] += ekz3[l];
+        particle_ekx4[i] += ekx4[l];
+        particle_eky4[i] += eky4[l];
+        particle_ekz4[i] += ekz4[l];
+        particle_ekx5[i] += ekx5[l];
+        particle_eky5[i] += eky5[l];
+        particle_ekz5[i] += ekz5[l];
+        particle_ekx6[i] += ekx6[l];
+        particle_eky6[i] += eky6[l];
+        particle_ekz6[i] += ekz6[l];
+      }
+    }
+    #if defined(LMP_SIMD_COMPILER)
+    #pragma simd
+    #endif
+    for (int i = ifrom; i < ito; i++) {
+      particle_ekx0[i] *= hx_inv;
+      particle_eky0[i] *= hy_inv;
+      particle_ekz0[i] *= hz_inv;
+      particle_ekx1[i] *= hx_inv;
+      particle_eky1[i] *= hy_inv;
+      particle_ekz1[i] *= hz_inv;
+      particle_ekx2[i] *= hx_inv;
+      particle_eky2[i] *= hy_inv;
+      particle_ekz2[i] *= hz_inv;
+      particle_ekx3[i] *= hx_inv;
+      particle_eky3[i] *= hy_inv;
+      particle_ekz3[i] *= hz_inv;
+      particle_ekx4[i] *= hx_inv;
+      particle_eky4[i] *= hy_inv;
+      particle_ekz4[i] *= hz_inv;
+      particle_ekx5[i] *= hx_inv;
+      particle_eky5[i] *= hy_inv;
+      particle_ekz5[i] *= hz_inv;
+      particle_ekx6[i] *= hx_inv;
+      particle_eky6[i] *= hy_inv;
+      particle_ekz6[i] *= hz_inv;
+
+      // convert D-field to force
+
+      const int type = atom->type[i];
+      const FFT_SCALAR lj0 = B[7*type+6];
+      const FFT_SCALAR lj1 = B[7*type+5];
+      const FFT_SCALAR lj2 = B[7*type+4];
+      const FFT_SCALAR lj3 = B[7*type+3];
+      const FFT_SCALAR lj4 = B[7*type+2];
+      const FFT_SCALAR lj5 = B[7*type+1];
+      const FFT_SCALAR lj6 = B[7*type];
+
+      const flt_t s1 = x[i][0] * hx_inv;
+      const flt_t s2 = x[i][1] * hy_inv;
+      const flt_t s3 = x[i][2] * hz_inv;
+      flt_t sf = fsf_coeff0 * sin(ftwo_pi * s1);
+      sf += fsf_coeff1 * sin(ffour_pi * s1);
+      sf *= 4*lj0*lj6 + 4*lj1*lj5 + 4*lj2*lj4 + 2*lj3*lj3;
+      f[i][0] += lj0*particle_ekx0[i] + lj1*particle_ekx1[i] +
+        lj2*particle_ekx2[i] + lj3*particle_ekx3[i] + lj4*particle_ekx4[i] +
+        lj5*particle_ekx5[i] + lj6*particle_ekx6[i] - sf;
+
+      sf = fsf_coeff2 * sin(ftwo_pi * s2);
+      sf += fsf_coeff3 * sin(ffour_pi * s2);
+      sf *= 4*lj0*lj6 + 4*lj1*lj5 + 4*lj2*lj4 + 2*lj3*lj3;
+      f[i][1] += lj0*particle_eky0[i] + lj1*particle_eky1[i] +
+        lj2*particle_eky2[i] + lj3*particle_eky3[i] + lj4*particle_eky4[i] +
+        lj5*particle_eky5[i] + lj6*particle_eky6[i] - sf;
+
+      sf = fsf_coeff4 * sin(ftwo_pi * s3);
+      sf += fsf_coeff5 * sin(ffour_pi * s3);
+      sf *= 4*lj0*lj6 + 4*lj1*lj5 + 4*lj2*lj4 + 2*lj3*lj3;
+      if (slabflag != 2)
+      f[i][2] += lj0*particle_ekz0[i] + lj1*particle_ekz1[i] +
+        lj2*particle_ekz2[i] + lj3*particle_ekz3[i] + lj4*particle_ekz4[i] +
+        lj5*particle_ekz5[i] + lj6*particle_ekz6[i] - sf;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get dispersion field & force on my particles
+   for no mixing rule and ik scheme
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_none_ik(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of dispersion field on particle
+
+  int nlocal = atom->nlocal;
+  int nthr = comm->nthreads;
+
+
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nlocal, nthr) if(!_use_lrt)
+  #endif
+  {
+
+    double lj;
+    int type;
+    double **x = atom->x;
+    double **f = atom->f;
+
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv_6;
+    const flt_t yi = delyinv_6;
+    const flt_t zi = delzinv_6;
+    const flt_t fshiftone = shiftone_6;
+
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+    _alignvar(flt_t rho0[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+    _alignvar(flt_t rho1[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+    _alignvar(flt_t rho2[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+
+    for (int i = ifrom; i < ito; i++) {
+      int nx = part2grid_6[i][0];
+      int ny = part2grid_6[i][1];
+      int nz = part2grid_6[i][2];
+
+      int nxsum = nx + nlower_6;
+      int nysum = ny + nlower_6;
+      int nzsum = nz + nlower_6;
+
+      FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+      FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+      FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+      if (use_table) {
+        dx = dx*half_rho_scale + half_rho_scale_plus;
+        int idx = dx;
+        dy = dy*half_rho_scale + half_rho_scale_plus;
+        int idy = dy;
+        dz = dz*half_rho_scale + half_rho_scale_plus;
+        int idz = dz;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+          rho0[k] = rho6_lookup[idx][k];
+          rho1[k] = rho6_lookup[idy][k];
+          rho2[k] = rho6_lookup[idz][k];
+        }
+      } else {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = nlower_6; k <= nupper_6; k++) {
+          FFT_SCALAR r1 = rho_coeff_6[order_6-1][k];
+          FFT_SCALAR r2 = rho_coeff_6[order_6-1][k];
+          FFT_SCALAR r3 = rho_coeff_6[order_6-1][k];
+          for (int l = order_6-2; l >= 0; l--) {
+            r1 = rho_coeff_6[l][k] + r1*dx;
+            r2 = rho_coeff_6[l][k] + r2*dy;
+            r3 = rho_coeff_6[l][k] + r3*dz;
+          }
+
+          rho0[k-nlower_6] = r1;
+          rho1[k-nlower_6] = r2;
+          rho2[k-nlower_6] = r3;
+        }
+      }
+
+
+      _alignvar(FFT_SCALAR ekx_arr[nsplit*INTEL_P3M_ALIGNED_MAXORDER],64);
+      _alignvar(FFT_SCALAR eky_arr[nsplit*INTEL_P3M_ALIGNED_MAXORDER],64);
+      _alignvar(FFT_SCALAR ekz_arr[nsplit*INTEL_P3M_ALIGNED_MAXORDER],64);
+
+      for (int k = 0; k < nsplit*INTEL_P3M_ALIGNED_MAXORDER; k++) {
+        ekx_arr[k] = eky_arr[k] = ekz_arr[k] = ZEROF;
+      }
+
+      for (int k = 0; k < nsplit; k++) {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma loop_count=7
+        #endif
+        for (int n = 0; n < order_6; n++) {
+          int mz = n+nzsum;
+          FFT_SCALAR z0 = rho2[n];
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma loop_count=7
+          #endif
+          for (int m = 0; m < order_6; m++) {
+            int my = m+nysum;
+            FFT_SCALAR y0 = z0*rho1[m];
+            #if defined(LMP_SIMD_COMPILER)
+            #pragma simd
+            #endif
+            for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+              int mx = l+nxsum;
+              FFT_SCALAR x0 = y0*rho0[l];
+              ekx_arr[k*INTEL_P3M_ALIGNED_MAXORDER + l] -=
+                x0*vdx_brick_none[k][mz][my][mx];
+              eky_arr[k*INTEL_P3M_ALIGNED_MAXORDER + l] -=
+                x0*vdy_brick_none[k][mz][my][mx];
+              ekz_arr[k*INTEL_P3M_ALIGNED_MAXORDER + l] -=
+                x0*vdz_brick_none[k][mz][my][mx];
+            }
+          }
+        }
+      }
+
+      _alignvar(FFT_SCALAR ekx[nsplit], 64);
+      _alignvar(FFT_SCALAR eky[nsplit], 64);
+      _alignvar(FFT_SCALAR ekz[nsplit], 64);
+      for (int k = 0; k < nsplit; k++) {
+        ekx[k] = eky[k] = ekz[k] = ZEROF;
+      }
+
+        for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+          for (int k = 0; k < nsplit; k++) {
+            ekx[k] += ekx_arr[k*INTEL_P3M_ALIGNED_MAXORDER + l];
+            eky[k] += eky_arr[k*INTEL_P3M_ALIGNED_MAXORDER + l];
+            ekz[k] += ekz_arr[k*INTEL_P3M_ALIGNED_MAXORDER + l];
+          }
+        }
+
+      // convert E-field to force
+
+      type = atom->type[i];
+      for (int k = 0; k < nsplit; k++) {
+        lj = B[nsplit*type + k];
+        f[i][0] += lj*ekx[k];
+        f[i][1] += lj*eky[k];
+        if (slabflag != 2) f[i][2] += lj*ekz[k];
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get dispersion field & force on my particles
+   for no mixing rule for the ad scheme
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_none_ad(IntelBuffers<flt_t,acc_t> *buffers)
+{
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of dispersion field on particle
+
+  int nlocal = atom->nlocal;
+  int nthr = comm->nthreads;
+
+   #if defined(_OPENMP)
+   #pragma omp parallel default(none)           \
+     shared(nlocal, nthr) if(!_use_lrt)
+   #endif
+  {
+
+    double *prd;
+    if (triclinic == 0) prd = domain->prd;
+    else prd = domain->prd_lamda;
+
+    double **x = atom->x;
+    double **f = atom->f;
+    const flt_t ftwo_pi = MY_PI * 2.0;
+    const flt_t ffour_pi = MY_PI * 4.0;
+
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv_6;
+    const flt_t yi = delyinv_6;
+    const flt_t zi = delzinv_6;
+    const flt_t fshiftone = shiftone_6;
+
+    const double xprd = prd[0];
+    const double yprd = prd[1];
+    const double zprd = prd[2]*slab_volfactor;
+
+    const flt_t hx_inv = nx_pppm_6/xprd;
+    const flt_t hy_inv = ny_pppm_6/yprd;
+    const flt_t hz_inv = nz_pppm_6/zprd;
+
+    const flt_t fsf_coeff0 = sf_coeff_6[0];
+    const flt_t fsf_coeff1 = sf_coeff_6[1];
+    const flt_t fsf_coeff2 = sf_coeff_6[2];
+    const flt_t fsf_coeff3 = sf_coeff_6[3];
+    const flt_t fsf_coeff4 = sf_coeff_6[4];
+    const flt_t fsf_coeff5 = sf_coeff_6[5];
+
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+    _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+    _alignvar(flt_t drho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+    for (int i = ifrom; i < ito; i++) {
+      int nx = part2grid_6[i][0];
+      int ny = part2grid_6[i][1];
+      int nz = part2grid_6[i][2];
+      FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+      FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+      FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+      int nxsum = nx + nlower_6;
+      int nysum = ny + nlower_6;
+      int nzsum = nz + nlower_6;
+
+      if (use_table) {
+        dx = dx*half_rho_scale + half_rho_scale_plus;
+        int idx = dx;
+        dy = dy*half_rho_scale + half_rho_scale_plus;
+        int idy = dy;
+        dz = dz*half_rho_scale + half_rho_scale_plus;
+        int idz = dz;
+
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+          rho[0][k] = rho6_lookup[idx][k];
+          rho[1][k] = rho6_lookup[idy][k];
+          rho[2][k] = rho6_lookup[idz][k];
+          drho[0][k] = drho6_lookup[idx][k];
+          drho[1][k] = drho6_lookup[idy][k];
+          drho[2][k] = drho6_lookup[idz][k];
+        }
+      } else {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = nlower_6; k <= nupper_6; k++) {
+          FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
+          dr1 = dr2 = dr3 = ZEROF;
+
+          r1 = rho_coeff_6[order_6-1][k];
+          r2 = rho_coeff_6[order_6-1][k];
+          r3 = rho_coeff_6[order_6-1][k];
+          for (int l = order_6-2; l >= 0; l--) {
+            r1 = rho_coeff_6[l][k] + r1 * dx;
+            r2 = rho_coeff_6[l][k] + r2 * dy;
+            r3 = rho_coeff_6[l][k] + r3 * dz;
+            dr1 = drho_coeff_6[l][k] + dr1 * dx;
+            dr2 = drho_coeff_6[l][k] + dr2 * dy;
+            dr3 = drho_coeff_6[l][k] + dr3 * dz;
+          }
+          rho[0][k-nlower_6] = r1;
+          rho[1][k-nlower_6] = r2;
+          rho[2][k-nlower_6] = r3;
+          drho[0][k-nlower_6] = dr1;
+          drho[1][k-nlower_6] = dr2;
+          drho[2][k-nlower_6] = dr3;
+        }
+      }
+      _alignvar(FFT_SCALAR ekx[nsplit*INTEL_P3M_ALIGNED_MAXORDER], 64);
+      _alignvar(FFT_SCALAR eky[nsplit*INTEL_P3M_ALIGNED_MAXORDER], 64);
+      _alignvar(FFT_SCALAR ekz[nsplit*INTEL_P3M_ALIGNED_MAXORDER], 64);
+
+      for (int k = 0; k < nsplit*INTEL_P3M_ALIGNED_MAXORDER; k++) {
+        ekx[k]=eky[k]=ekz[k]=ZEROF;
+      }
+
+      for (int k = 0; k < nsplit; k++) {
+        particle_ekx[i] = particle_eky[i] = particle_ekz[i] = ZEROF;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma loop_count=7
+        #endif
+        for (int n = 0; n < order_6; n++) {
+          int mz = n + nzsum;
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma loop_count=7
+          #endif
+          for (int m = 0; m < order_6; m++) {
+            int my = m + nysum;
+            FFT_SCALAR ekx_p = rho[1][m] * rho[2][n];
+            FFT_SCALAR eky_p = drho[1][m] * rho[2][n];
+            FFT_SCALAR ekz_p = rho[1][m] * drho[2][n];
+            #if defined(LMP_SIMD_COMPILER)
+            #pragma simd
+            #endif
+            for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+              int mx = l + nxsum;
+              ekx[k*INTEL_P3M_ALIGNED_MAXORDER+l] += drho[0][l] * ekx_p *
+                u_brick_none[k][mz][my][mx];
+              eky[k*INTEL_P3M_ALIGNED_MAXORDER+l] +=  rho[0][l] * eky_p *
+                u_brick_none[k][mz][my][mx];
+              ekz[k*INTEL_P3M_ALIGNED_MAXORDER+l] +=  rho[0][l] * ekz_p *
+                u_brick_none[k][mz][my][mx];
+            }
+          }
+        }
+      }
+
+      _alignvar(FFT_SCALAR ekx_tot[nsplit], 64);
+      _alignvar(FFT_SCALAR eky_tot[nsplit], 64);
+      _alignvar(FFT_SCALAR ekz_tot[nsplit], 64);
+      for (int k = 0; k < nsplit; k++) {
+        ekx_tot[k] = eky_tot[k] = ekz_tot[k] = ZEROF;
+      }
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma simd
+      #endif
+      for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++){
+        for (int k = 0; k < nsplit; k++) {
+          ekx_tot[k] += ekx[k*INTEL_P3M_ALIGNED_MAXORDER+l];
+          eky_tot[k] += eky[k*INTEL_P3M_ALIGNED_MAXORDER+l];
+          ekz_tot[k] += ekz[k*INTEL_P3M_ALIGNED_MAXORDER+l];
+        }
+      }
+
+      for (int k = 0; k < nsplit; k++) {
+        ekx_tot[k] *= hx_inv;
+        eky_tot[k] *= hy_inv;
+        ekz_tot[k] *= hz_inv;
+      }
+      // convert D-field to force
+
+      const int type = atom->type[i];
+
+      const flt_t s1 = x[i][0] * hx_inv;
+      const flt_t s2 = x[i][1] * hy_inv;
+      const flt_t s3 = x[i][2] * hz_inv;
+      flt_t sf1 = fsf_coeff0 * sin(ftwo_pi * s1);
+      sf1 += fsf_coeff1 * sin(ffour_pi * s1);
+
+      flt_t sf2 = fsf_coeff2 * sin(ftwo_pi * s2);
+      sf2 += fsf_coeff3 * sin(ffour_pi * s2);
+
+      flt_t sf3 = fsf_coeff4 * sin(ftwo_pi * s3);
+      sf3 += fsf_coeff5 * sin(ffour_pi * s3);
+      for (int k = 0; k < nsplit; k++) {
+        const flt_t lj = B[nsplit*type + k];
+        const flt_t twoljsq = lj*lj * B[k] * 2;
+        flt_t sf = sf1*twoljsq;
+        f[i][0] += lj * ekx_tot[k] - sf;
+        sf = sf2*twoljsq;
+        f[i][1] += lj * eky_tot[k] - sf;
+        sf = sf3*twoljsq;
+        if (slabflag != 2) f[i][2] += lj * ekz_tot[k] -  sf;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   precompute rho coefficients as a lookup table to save time in make_rho
+   and fieldforce.  Instead of doing this polynomial for every atom 6 times
+   per time step, precompute it for some number of points.
+------------------------------------------------------------------------- */
+
+void PPPMDispIntel::precompute_rho()
+{
+
+  half_rho_scale = (rho_points - 1.)/2.;
+  half_rho_scale_plus = half_rho_scale + 0.5;
+
+  for (int i = 0; i < rho_points; i++) {
+    FFT_SCALAR dx = -1. + 1./half_rho_scale * (FFT_SCALAR)i;
+    #if defined(LMP_SIMD_COMPILER)
+    #pragma simd
+    #endif
+    for (int k=nlower; k<=nupper;k++){
+      FFT_SCALAR r1 = ZEROF;
+      for(int l=order-1; l>=0; l--){
+        r1 = rho_coeff[l][k] + r1*dx;
+      }
+      rho_lookup[i][k-nlower] = r1;
+    }
+    for (int k = nupper-nlower+1; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+      rho_lookup[i][k] = 0;
+    }
+    if (differentiation_flag == 1) {
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma simd
+      #endif
+      for(int k=nlower; k<=nupper;k++){
+        FFT_SCALAR r1 = ZEROF;
+        for(int l=order-2; l>=0; l--){
+          r1 = drho_coeff[l][k] + r1*dx;
+        }
+        drho_lookup[i][k-nlower] = r1;
+      }
+      for (int k = nupper-nlower+1; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+        drho_lookup[i][k] = 0;
+      }
+    }
+  }
+  for (int i = 0; i < rho_points; i++) {
+    FFT_SCALAR dx = -1. + 1./half_rho_scale * (FFT_SCALAR)i;
+    #if defined(LMP_SIMD_COMPILER)
+    #pragma simd
+    #endif
+    for (int k=nlower_6; k<=nupper_6;k++){
+      FFT_SCALAR r1 = ZEROF;
+      for(int l=order_6-1; l>=0; l--){
+        r1 = rho_coeff_6[l][k] + r1*dx;
+      }
+      rho6_lookup[i][k-nlower_6] = r1;
+    }
+    for (int k = nupper_6-nlower_6+1; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+      rho6_lookup[i][k] = 0;
+    }
+    if (differentiation_flag == 1) {
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma simd
+      #endif
+      for(int k=nlower_6; k<=nupper_6;k++){
+        FFT_SCALAR r1 = ZEROF;
+        for(int l=order_6-2; l>=0; l--){
+          r1 = drho_coeff_6[l][k] + r1*dx;
+        }
+        drho6_lookup[i][k-nlower_6] = r1;
+      }
+      for (int k = nupper_6-nlower_6+1; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+        drho6_lookup[i][k] = 0;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   Returns 0 if Intel optimizations for PPPM ignored due to offload
+------------------------------------------------------------------------- */
+
+#ifdef _LMP_INTEL_OFFLOAD
+int PPPMDispIntel::use_base() {
+  return _use_base;
+}
+#endif
diff -Naur lammps-19May17/src/USER-INTEL/pppm_disp_intel.h lammps-20Jun17/src/USER-INTEL/pppm_disp_intel.h
--- lammps-19May17/src/USER-INTEL/pppm_disp_intel.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/pppm_disp_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -0,0 +1,238 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: William McDoniel (RWTH Aachen University)
+------------------------------------------------------------------------- */
+
+#ifdef KSPACE_CLASS
+
+KSpaceStyle(pppm/disp/intel,PPPMDispIntel)
+
+#else
+
+#ifndef LMP_PPPMINTEL_DISP_H
+#define LMP_PPPMINTEL_DISP_H
+
+#include "pppm_disp.h"
+#include "fix_intel.h"
+
+namespace LAMMPS_NS {
+
+  class PPPMDispIntel : public PPPMDisp {
+  public:
+    PPPMDispIntel(class LAMMPS *, int, char **);
+    virtual ~PPPMDispIntel();
+    virtual void init();
+    virtual void compute(int, int);
+
+    #ifdef _LMP_INTEL_OFFLOAD
+    int use_base();
+    #endif
+
+  protected:
+    FixIntel *fix;
+
+    int _use_lrt;
+    FFT_SCALAR **perthread_density;
+    FFT_SCALAR *particle_ekx;
+    FFT_SCALAR *particle_eky;
+    FFT_SCALAR *particle_ekz;
+    FFT_SCALAR *particle_ekx0;
+    FFT_SCALAR *particle_eky0;
+    FFT_SCALAR *particle_ekz0;
+    FFT_SCALAR *particle_ekx1;
+    FFT_SCALAR *particle_eky1;
+    FFT_SCALAR *particle_ekz1;
+    FFT_SCALAR *particle_ekx2;
+    FFT_SCALAR *particle_eky2;
+    FFT_SCALAR *particle_ekz2;
+    FFT_SCALAR *particle_ekx3;
+    FFT_SCALAR *particle_eky3;
+    FFT_SCALAR *particle_ekz3;
+    FFT_SCALAR *particle_ekx4;
+    FFT_SCALAR *particle_eky4;
+    FFT_SCALAR *particle_ekz4;
+    FFT_SCALAR *particle_ekx5;
+    FFT_SCALAR *particle_eky5;
+    FFT_SCALAR *particle_ekz5;
+    FFT_SCALAR *particle_ekx6;
+    FFT_SCALAR *particle_eky6;
+    FFT_SCALAR *particle_ekz6;
+
+
+
+    int _use_table;
+    int rho_points;
+    FFT_SCALAR **rho_lookup;
+    FFT_SCALAR **rho6_lookup;
+    FFT_SCALAR **drho_lookup;
+    FFT_SCALAR **drho6_lookup;
+    FFT_SCALAR half_rho_scale, half_rho_scale_plus;
+
+    int _use_packing;
+
+
+    #ifdef _LMP_INTEL_OFFLOAD
+    int _use_base;
+    #endif
+
+    template<class flt_t, class acc_t>
+    void particle_map(double, double, double,
+                      double, int **, int, int,
+                      int, int, int,
+                      int, int, int,
+                      IntelBuffers<flt_t,acc_t> *buffers);
+
+    template<class flt_t, class acc_t, int use_table>
+    void make_rho_c(IntelBuffers<flt_t,acc_t> *buffers);
+    template<class flt_t, class acc_t>
+    void make_rho_c(IntelBuffers<flt_t,acc_t> *buffers) {
+      if (_use_table == 1) {
+        make_rho_c<flt_t,acc_t,1>(buffers);
+      } else {
+        make_rho_c<flt_t,acc_t,0>(buffers);
+      }
+    }
+
+    template<class flt_t, class acc_t, int use_table>
+    void make_rho_g(IntelBuffers<flt_t,acc_t> *buffers);
+    template<class flt_t, class acc_t>
+    void make_rho_g(IntelBuffers<flt_t,acc_t> *buffers) {
+      if (_use_table == 1) {
+        make_rho_g<flt_t,acc_t,1>(buffers);
+      } else {
+        make_rho_g<flt_t,acc_t,0>(buffers);
+      }
+    }
+
+    template<class flt_t, class acc_t, int use_table>
+    void make_rho_a(IntelBuffers<flt_t,acc_t> *buffers);
+    template<class flt_t, class acc_t>
+    void make_rho_a(IntelBuffers<flt_t,acc_t> *buffers) {
+      if (_use_table == 1) {
+        make_rho_a<flt_t,acc_t,1>(buffers);
+      } else {
+        make_rho_a<flt_t,acc_t,0>(buffers);
+      }
+    }
+
+
+    template<class flt_t, class acc_t, int use_table>
+    void make_rho_none(IntelBuffers<flt_t,acc_t> *buffers);
+    template<class flt_t, class acc_t>
+    void make_rho_none(IntelBuffers<flt_t,acc_t> *buffers) {
+      if (_use_table == 1) {
+        make_rho_none<flt_t,acc_t,1>(buffers);
+      } else {
+        make_rho_none<flt_t,acc_t,0>(buffers);
+      }
+    }
+
+
+    template<class flt_t, class acc_t, int use_table>
+    void fieldforce_c_ik(IntelBuffers<flt_t,acc_t> *buffers);
+    template<class flt_t, class acc_t>
+    void fieldforce_c_ik(IntelBuffers<flt_t,acc_t> *buffers) {
+      if (_use_table == 1) {
+        fieldforce_c_ik<flt_t,acc_t,1>(buffers);
+      } else {
+        fieldforce_c_ik<flt_t,acc_t,0>(buffers);
+      }
+    }
+
+    template<class flt_t, class acc_t, int use_table>
+    void fieldforce_c_ad(IntelBuffers<flt_t,acc_t> *buffers);
+    template<class flt_t, class acc_t>
+    void fieldforce_c_ad(IntelBuffers<flt_t,acc_t> *buffers) {
+      if (_use_table == 1) {
+        fieldforce_c_ad<flt_t,acc_t,1>(buffers);
+      } else {
+        fieldforce_c_ad<flt_t,acc_t,0>(buffers);
+      }
+    }
+
+    template<class flt_t, class acc_t, int use_table>
+    void fieldforce_g_ik(IntelBuffers<flt_t,acc_t> *buffers);
+    template<class flt_t, class acc_t>
+    void fieldforce_g_ik(IntelBuffers<flt_t,acc_t> *buffers) {
+      if (_use_table == 1) {
+        fieldforce_g_ik<flt_t,acc_t,1>(buffers);
+      } else {
+        fieldforce_g_ik<flt_t,acc_t,0>(buffers);
+      }
+    }
+
+    template<class flt_t, class acc_t, int use_table>
+    void fieldforce_g_ad(IntelBuffers<flt_t,acc_t> *buffers);
+    template<class flt_t, class acc_t>
+    void fieldforce_g_ad(IntelBuffers<flt_t,acc_t> *buffers) {
+      if (_use_table == 1) {
+        fieldforce_g_ad<flt_t,acc_t,1>(buffers);
+      } else {
+        fieldforce_g_ad<flt_t,acc_t,0>(buffers);
+      }
+    }
+
+    template<class flt_t, class acc_t, int use_table>
+    void fieldforce_a_ik(IntelBuffers<flt_t,acc_t> *buffers);
+    template<class flt_t, class acc_t>
+    void fieldforce_a_ik(IntelBuffers<flt_t,acc_t> *buffers) {
+      if (_use_table == 1) {
+        fieldforce_a_ik<flt_t,acc_t,1>(buffers);
+      } else {
+        fieldforce_a_ik<flt_t,acc_t,0>(buffers);
+      }
+    }
+
+    template<class flt_t, class acc_t, int use_table>
+    void fieldforce_a_ad(IntelBuffers<flt_t,acc_t> *buffers);
+    template<class flt_t, class acc_t>
+    void fieldforce_a_ad(IntelBuffers<flt_t,acc_t> *buffers) {
+      if (_use_table == 1) {
+        fieldforce_a_ad<flt_t,acc_t,1>(buffers);
+      } else {
+        fieldforce_a_ad<flt_t,acc_t,0>(buffers);
+      }
+    }
+    template<class flt_t, class acc_t, int use_table>
+    void fieldforce_none_ik(IntelBuffers<flt_t,acc_t> *buffers);
+     template<class flt_t, class acc_t>
+    void fieldforce_none_ik(IntelBuffers<flt_t,acc_t> *buffers) {
+      if (_use_table == 1) {
+        fieldforce_none_ik<flt_t,acc_t,1>(buffers);
+      } else {
+        fieldforce_none_ik<flt_t,acc_t,0>(buffers);
+      }
+    }
+
+    template<class flt_t, class acc_t, int use_table>
+    void fieldforce_none_ad(IntelBuffers<flt_t,acc_t> *buffers);
+    template<class flt_t, class acc_t>
+    void fieldforce_none_ad(IntelBuffers<flt_t,acc_t> *buffers) {
+      if (_use_table == 1) {
+        fieldforce_none_ad<flt_t,acc_t,1>(buffers);
+      } else {
+        fieldforce_none_ad<flt_t,acc_t,0>(buffers);
+      }
+    }
+
+    void precompute_rho();
+
+  };
+
+}
+#endif
+#endif
+
+
diff -Naur lammps-19May17/src/USER-INTEL/pppm_intel.cpp lammps-20Jun17/src/USER-INTEL/pppm_intel.cpp
--- lammps-19May17/src/USER-INTEL/pppm_intel.cpp	2016-06-28 07:29:16.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/pppm_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -12,7 +12,9 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Rodrigo Canales (RWTH Aachen University)
+   Contributing authors: William McDoniel (RWTH Aachen University)
+                         Rodrigo Canales (RWTH Aachen University)
+                         Markus Hoehnerbach (RWTH Aachen University)
                          W. Michael Brown (Intel)
 ------------------------------------------------------------------------- */
 
@@ -22,6 +24,7 @@
 #include "pppm_intel.h"
 #include "atom.h"
 #include "error.h"
+#include "fft3d_wrap.h"
 #include "gridcomm.h"
 #include "math_const.h"
 #include "math_special.h"
@@ -54,10 +57,37 @@
 PPPMIntel::PPPMIntel(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg)
 {
   suffix_flag |= Suffix::INTEL;
+
+  order = 7; //sets default stencil size to 7
+
+  perthread_density = NULL;
+  particle_ekx = particle_eky = particle_ekz = NULL;
+
+  rho_lookup = drho_lookup = NULL;
+  rho_points = 0;
+
+  vdxy_brick = vdz0_brick = NULL;
+  work3 = NULL;
+  cg_pack = NULL;
+
+  _use_table = _use_packing = _use_lrt = 0;
 }
 
 PPPMIntel::~PPPMIntel()
 {
+  memory->destroy(perthread_density);
+  memory->destroy(particle_ekx);
+  memory->destroy(particle_eky);
+  memory->destroy(particle_ekz);
+
+  memory->destroy(rho_lookup);
+  memory->destroy(drho_lookup);
+
+  memory->destroy3d_offset(vdxy_brick, nzlo_out, nylo_out, 2*nxlo_out);
+  memory->destroy3d_offset(vdz0_brick, nzlo_out, nylo_out, 2*nxlo_out);
+  memory->destroy(work3);
+
+  delete cg_pack;
 }
 
 /* ----------------------------------------------------------------------
@@ -83,17 +113,64 @@
 
   fix->kspace_init_check();
 
+  _use_lrt = fix->lrt();
+
+  // For vectorization, we need some padding in the end
+  // The first thread computes on the global density
+  if ((comm->nthreads > 1) && !_use_lrt) {
+    memory->destroy(perthread_density);
+    memory->create(perthread_density, comm->nthreads-1,
+                   ngrid + INTEL_P3M_ALIGNED_MAXORDER,
+                   "pppmintel:perthread_density");
+  }
+
+  _use_table = fix->pppm_table();
+  if (_use_table) {
+    rho_points = 5000;
+    memory->destroy(rho_lookup);
+    memory->create(rho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+                   "pppmintel:rho_lookup");
+    if(differentiation_flag == 1) {
+      memory->destroy(drho_lookup);
+      memory->create(drho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+                     "pppmintel:drho_lookup");
+    }
+    precompute_rho();
+  }
+
   if (order > INTEL_P3M_MAXORDER)
     error->all(FLERR,"PPPM order greater than supported by USER-INTEL\n");
 
-  /*
-  if (fix->precision() == FixIntel::PREC_MODE_MIXED)
-    pack_force_const(force_const_single, fix->get_mixed_buffers());
-  else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
-    pack_force_const(force_const_double, fix->get_double_buffers());
-  else
-    pack_force_const(force_const_single, fix->get_single_buffers());
-  */
+  _use_packing = (order == 7) && (INTEL_VECTOR_WIDTH == 16)
+                              && (sizeof(FFT_SCALAR) == sizeof(float))
+                              && (differentiation_flag == 0);
+  if (_use_packing) {
+    memory->destroy3d_offset(vdx_brick,nzlo_out,nylo_out,nxlo_out);
+    memory->destroy3d_offset(vdy_brick,nzlo_out,nylo_out,nxlo_out);
+    memory->destroy3d_offset(vdz_brick,nzlo_out,nylo_out,nxlo_out);
+    memory->destroy3d_offset(vdxy_brick, nzlo_out, nylo_out, 2*nxlo_out);
+    memory->create3d_offset(vdxy_brick, nzlo_out, nzhi_out+2,
+                            nylo_out, nyhi_out, 2*nxlo_out, 2*nxhi_out+1,
+                            "pppmintel:vdxy_brick");
+    memory->destroy3d_offset(vdz0_brick, nzlo_out, nylo_out, 2*nxlo_out);
+    memory->create3d_offset(vdz0_brick, nzlo_out, nzhi_out+2,
+                            nylo_out, nyhi_out, 2*nxlo_out, 2*nxhi_out+1,
+                            "pppmintel:vdz0_brick");
+    memory->destroy(work3);
+    memory->create(work3, 2*nfft_both, "pppmintel:work3");
+
+    // new communicator for the double-size bricks
+    delete cg_pack;
+    int (*procneigh)[2] = comm->procneigh;
+    cg_pack = new GridComm(lmp,world,2,0, 2*nxlo_in,2*nxhi_in+1,nylo_in,
+                           nyhi_in,nzlo_in,nzhi_in, 2*nxlo_out,2*nxhi_out+1,
+                           nylo_out,nyhi_out,nzlo_out,nzhi_out,
+                           procneigh[0][0],procneigh[0][1],procneigh[1][0],
+                           procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+
+    cg_pack->ghost_notify();
+    cg_pack->setup();
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -154,8 +231,18 @@
 
   if (atom->nmax > nmax) {
     memory->destroy(part2grid);
+    if (differentiation_flag == 1) {
+      memory->destroy(particle_ekx);
+      memory->destroy(particle_eky);
+      memory->destroy(particle_ekz);
+    }
     nmax = atom->nmax;
     memory->create(part2grid,nmax,3,"pppm:part2grid");
+    if (differentiation_flag == 1) {
+      memory->create(particle_ekx, nmax, "pppmintel:pekx");
+      memory->create(particle_eky, nmax, "pppmintel:peky");
+      memory->create(particle_ekz, nmax, "pppmintel:pekz");
+    }
   }
 
   // find grid points for all my particles
@@ -184,13 +271,19 @@
   // return gradients (electric fields) in 3d brick decomposition
   // also performs per-atom calculations via poisson_peratom()
 
-  poisson();
+  if (differentiation_flag == 1) poisson_ad();
+  else poisson_ik_intel();
 
   // all procs communicate E-field values
   // to fill ghost cells surrounding their 3d bricks
 
   if (differentiation_flag == 1) cg->forward_comm(this,FORWARD_AD);
-  else cg->forward_comm(this,FORWARD_IK);
+  else {
+    if (_use_packing)
+      cg_pack->forward_comm(this,FORWARD_IK);
+    else
+      cg->forward_comm(this,FORWARD_IK);
+  }
 
   // extra per-atom energy/virial communication
 
@@ -297,48 +390,60 @@
 template<class flt_t, class acc_t>
 void PPPMIntel::particle_map(IntelBuffers<flt_t,acc_t> *buffers)
 {
-  int nx,ny,nz;
-
   ATOM_T * _noalias const x = buffers->get_x(0);
   int nlocal = atom->nlocal;
+  int nthr;
+  if (_use_lrt)
+    nthr = 1;
+  else
+    nthr = comm->nthreads;
 
   int flag = 0;
 
   if (!ISFINITE(boxlo[0]) || !ISFINITE(boxlo[1]) || !ISFINITE(boxlo[2]))
     error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
 
-  const flt_t lo0 = boxlo[0];
-  const flt_t lo1 = boxlo[1];
-  const flt_t lo2 = boxlo[2];
-  const flt_t xi = delxinv;
-  const flt_t yi = delyinv;
-  const flt_t zi = delzinv;
-  const flt_t fshift = shift;
-
-  #if defined(LMP_SIMD_COMPILER)
-  #pragma vector aligned
-  #pragma simd
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nlocal, nthr) reduction(+:flag) if(!_use_lrt)
   #endif
-  for (int i = 0; i < nlocal; i++) {
-
-    // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-    // current particle coord can be outside global and local box
-    // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
-
-    nx = static_cast<int> ((x[i].x-lo0)*xi+fshift) - OFFSET;
-    ny = static_cast<int> ((x[i].y-lo1)*yi+fshift) - OFFSET;
-    nz = static_cast<int> ((x[i].z-lo2)*zi+fshift) - OFFSET;
-
-    part2grid[i][0] = nx;
-    part2grid[i][1] = ny;
-    part2grid[i][2] = nz;
-
-    // check that entire stencil around nx,ny,nz will fit in my 3d brick
-
-    if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
-        ny+nlower < nylo_out || ny+nupper > nyhi_out ||
-        nz+nlower < nzlo_out || nz+nupper > nzhi_out)
-      flag = 1;
+  {
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv;
+    const flt_t yi = delyinv;
+    const flt_t zi = delzinv;
+    const flt_t fshift = shift;
+
+    int iifrom, iito, tid;
+    IP_PRE_omp_range_id_align(iifrom, iito, tid, nlocal, nthr, sizeof(ATOM_T));
+
+    #if defined(LMP_SIMD_COMPILER)
+    #pragma vector aligned
+    #pragma simd reduction(+:flag)
+    #endif
+    for (int i = iifrom; i < iito; i++) {
+
+      // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+      // current particle coord can be outside global and local box
+      // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
+
+      int nx = static_cast<int> ((x[i].x-lo0)*xi+fshift) - OFFSET;
+      int ny = static_cast<int> ((x[i].y-lo1)*yi+fshift) - OFFSET;
+      int nz = static_cast<int> ((x[i].z-lo2)*zi+fshift) - OFFSET;
+
+      part2grid[i][0] = nx;
+      part2grid[i][1] = ny;
+      part2grid[i][2] = nz;
+
+      // check that entire stencil around nx,ny,nz will fit in my 3d brick
+
+      if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
+          ny+nlower < nylo_out || ny+nupper > nyhi_out ||
+          nz+nlower < nzlo_out || nz+nupper > nzhi_out)
+        flag = 1;
+    }
   }
 
   if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM");
@@ -352,13 +457,11 @@
    in global grid
 ------------------------------------------------------------------------- */
 
-template<class flt_t, class acc_t>
+template<class flt_t, class acc_t, int use_table>
 void PPPMIntel::make_rho(IntelBuffers<flt_t,acc_t> *buffers)
 {
-  // clear 3d density array
-
-  memset(&(density_brick[nzlo_out][nylo_out][nxlo_out]),0,
-         ngrid*sizeof(FFT_SCALAR));
+  FFT_SCALAR * _noalias global_density =
+    &(density_brick[nzlo_out][nylo_out][nxlo_out]);
 
   // loop over my charges, add their contribution to nearby grid points
   // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
@@ -368,52 +471,129 @@
   ATOM_T * _noalias const x = buffers->get_x(0);
   flt_t * _noalias const q = buffers->get_q(0);
   int nlocal = atom->nlocal;
+  int nthr;
+  if (_use_lrt)
+    nthr = 1;
+  else
+    nthr = comm->nthreads;
 
-  const flt_t lo0 = boxlo[0];
-  const flt_t lo1 = boxlo[1];
-  const flt_t lo2 = boxlo[2];
-  const flt_t xi = delxinv;
-  const flt_t yi = delyinv;
-  const flt_t zi = delzinv;
-  const flt_t fshift = shift;
-  const flt_t fshiftone = shiftone;
-  const flt_t fdelvolinv = delvolinv;
-
-  for (int i = 0; i < nlocal; i++) {
-
-    int nx = part2grid[i][0];
-    int ny = part2grid[i][1];
-    int nz = part2grid[i][2];
-    FFT_SCALAR dx = nx+fshiftone - (x[i].x-lo0)*xi;
-    FFT_SCALAR dy = ny+fshiftone - (x[i].y-lo1)*yi;
-    FFT_SCALAR dz = nz+fshiftone - (x[i].z-lo2)*zi;
-
-    flt_t rho[3][INTEL_P3M_MAXORDER];
-
-    for (int k = nlower; k <= nupper; k++) {
-      FFT_SCALAR r1,r2,r3;
-      r1 = r2 = r3 = ZEROF;
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nthr, nlocal, global_density) if(!_use_lrt)
+  #endif
+  {
+    const int nix = nxhi_out - nxlo_out + 1;
+    const int niy = nyhi_out - nylo_out + 1;
 
-      for (int l = order-1; l >= 0; l--) {
-        r1 = rho_coeff[l][k] + r1*dx;
-        r2 = rho_coeff[l][k] + r2*dy;
-        r3 = rho_coeff[l][k] + r3*dz;
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv;
+    const flt_t yi = delyinv;
+    const flt_t zi = delzinv;
+    const flt_t fshift = shift;
+    const flt_t fshiftone = shiftone;
+    const flt_t fdelvolinv = delvolinv;
+
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+    FFT_SCALAR * _noalias my_density = tid == 0 ?
+      global_density : perthread_density[tid - 1];
+    // clear 3d density array
+    memset(my_density, 0, ngrid * sizeof(FFT_SCALAR));
+
+    for (int i = ifrom; i < ito; i++) {
+
+      int nx = part2grid[i][0];
+      int ny = part2grid[i][1];
+      int nz = part2grid[i][2];
+
+      int nysum = nlower + ny - nylo_out;
+      int nxsum = nlower + nx - nxlo_out;
+      int nzsum = (nlower + nz - nzlo_out)*nix*niy + nysum*nix + nxsum;
+
+      FFT_SCALAR dx = nx+fshiftone - (x[i].x-lo0)*xi;
+      FFT_SCALAR dy = ny+fshiftone - (x[i].y-lo1)*yi;
+      FFT_SCALAR dz = nz+fshiftone - (x[i].z-lo2)*zi;
+
+      _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+      if (use_table) {
+        dx = dx*half_rho_scale + half_rho_scale_plus;
+        int idx = dx;
+        dy = dy*half_rho_scale + half_rho_scale_plus;
+        int idy = dy;
+        dz = dz*half_rho_scale + half_rho_scale_plus;
+        int idz = dz;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+          rho[0][k] = rho_lookup[idx][k];
+          rho[1][k] = rho_lookup[idy][k];
+          rho[2][k] = rho_lookup[idz][k];
+        }
+      } else {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = nlower; k <= nupper; k++) {
+          FFT_SCALAR r1,r2,r3;
+          r1 = r2 = r3 = ZEROF;
+
+          for (int l = order-1; l >= 0; l--) {
+            r1 = rho_coeff[l][k] + r1*dx;
+            r2 = rho_coeff[l][k] + r2*dy;
+            r3 = rho_coeff[l][k] + r3*dz;
+          }
+          rho[0][k-nlower] = r1;
+          rho[1][k-nlower] = r2;
+          rho[2][k-nlower] = r3;
+        }
       }
-      rho[0][k-nlower] = r1;
-      rho[1][k-nlower] = r2;
-      rho[2][k-nlower] = r3;
-    }
-
-    FFT_SCALAR z0 = fdelvolinv * q[i];
-    for (int n = nlower; n <= nupper; n++) {
-      int mz = n+nz;
-      FFT_SCALAR y0 = z0*rho[2][n-nlower];
-      for (int m = nlower; m <= nupper; m++) {
-        int my = m+ny;
-        FFT_SCALAR x0 = y0*rho[1][m-nlower];
-        for (int l = nlower; l <= nupper; l++) {
-          int mx = l+nx;
-          density_brick[mz][my][mx] += x0*rho[0][l-nlower];
+
+      FFT_SCALAR z0 = fdelvolinv * q[i];
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma loop_count=7
+      #endif
+      for (int n = 0; n < order; n++) {
+        int mz = n*nix*niy + nzsum;
+        FFT_SCALAR y0 = z0*rho[2][n];
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma loop_count=7
+        #endif
+        for (int m = 0; m < order; m++) {
+          int mzy = m*nix + mz;
+          FFT_SCALAR x0 = y0*rho[1][m];
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma simd
+          #endif
+          for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+            int mzyx = l + mzy;
+            my_density[mzyx] += x0*rho[0][l];
+          }
+        }
+      }
+    }
+  }
+
+  // reduce all the perthread_densities into global_density
+  if (nthr > 1) {
+    #if defined(_OPENMP)
+    #pragma omp parallel default(none) \
+      shared(nthr, global_density) if(!_use_lrt)
+    #endif
+    {
+      int ifrom, ito, tid;
+      IP_PRE_omp_range_id(ifrom, ito, tid, ngrid, nthr);
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma simd
+      #endif
+      for (int i = ifrom; i < ito; i++) {
+        for(int j = 1; j < nthr; j++) {
+          global_density[i] += perthread_density[j-1][i];
         }
       }
     }
@@ -424,7 +604,7 @@
    interpolate from grid to get electric field & force on my particles for ik
 ------------------------------------------------------------------------- */
 
-template<class flt_t, class acc_t>
+template<class flt_t, class acc_t, int use_table, int use_packing>
 void PPPMIntel::fieldforce_ik(IntelBuffers<flt_t,acc_t> *buffers)
 {
   // loop over my charges, interpolate electric field from nearby grid points
@@ -437,68 +617,151 @@
   flt_t * _noalias const q = buffers->get_q(0);
   FORCE_T * _noalias const f = buffers->get_f();
   int nlocal = atom->nlocal;
+  int nthr;
+  if (_use_lrt)
+    nthr = 1;
+  else
+    nthr = comm->nthreads;
 
-  const flt_t lo0 = boxlo[0];
-  const flt_t lo1 = boxlo[1];
-  const flt_t lo2 = boxlo[2];
-  const flt_t xi = delxinv;
-  const flt_t yi = delyinv;
-  const flt_t zi = delzinv;
-  const flt_t fshiftone = shiftone;
-  const flt_t fqqrd2es = qqrd2e * scale;
-
-  #if defined(LMP_SIMD_COMPILER)
-  #pragma vector aligned nontemporal
-  #pragma simd
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nlocal, nthr) if(!_use_lrt)
   #endif
-  for (int i = 0; i < nlocal; i++) {
-    int nx = part2grid[i][0];
-    int ny = part2grid[i][1];
-    int nz = part2grid[i][2];
-    FFT_SCALAR dx = nx+fshiftone - (x[i].x-lo0)*xi;
-    FFT_SCALAR dy = ny+fshiftone - (x[i].y-lo1)*yi;
-    FFT_SCALAR dz = nz+fshiftone - (x[i].z-lo2)*zi;
-
-    flt_t rho[3][INTEL_P3M_MAXORDER];
-
-    for (int k = nlower; k <= nupper; k++) {
-      FFT_SCALAR r1 = rho_coeff[order-1][k];
-      FFT_SCALAR r2 = rho_coeff[order-1][k];
-      FFT_SCALAR r3 = rho_coeff[order-1][k];
-      for (int l = order-2; l >= 0; l--) {
-        r1 = rho_coeff[l][k] + r1*dx;
-        r2 = rho_coeff[l][k] + r2*dy;
-        r3 = rho_coeff[l][k] + r3*dz;
+  {
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv;
+    const flt_t yi = delyinv;
+    const flt_t zi = delzinv;
+    const flt_t fshiftone = shiftone;
+    const flt_t fqqrd2es = qqrd2e * scale;
+
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+    _alignvar(flt_t rho0[2 * INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+    _alignvar(flt_t rho1[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+    _alignvar(flt_t rho2[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+
+    for (int i = ifrom; i < ito; i++) {
+      int nx = part2grid[i][0];
+      int ny = part2grid[i][1];
+      int nz = part2grid[i][2];
+
+      int nxsum = (use_packing ? 2 : 1) * (nx + nlower);
+      int nysum = ny + nlower;
+      int nzsum = nz + nlower;;
+
+      FFT_SCALAR dx = nx+fshiftone - (x[i].x-lo0)*xi;
+      FFT_SCALAR dy = ny+fshiftone - (x[i].y-lo1)*yi;
+      FFT_SCALAR dz = nz+fshiftone - (x[i].z-lo2)*zi;
+
+      if (use_table) {
+        dx = dx*half_rho_scale + half_rho_scale_plus;
+        int idx = dx;
+        dy = dy*half_rho_scale + half_rho_scale_plus;
+        int idy = dy;
+        dz = dz*half_rho_scale + half_rho_scale_plus;
+        int idz = dz;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+          if (use_packing) {
+            rho0[2 * k] = rho_lookup[idx][k];
+            rho0[2 * k + 1] = rho_lookup[idx][k];
+          } else {
+            rho0[k] = rho_lookup[idx][k];
+          }
+          rho1[k] = rho_lookup[idy][k];
+          rho2[k] = rho_lookup[idz][k];
+        }
+      } else {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = nlower; k <= nupper; k++) {
+          FFT_SCALAR r1 = rho_coeff[order-1][k];
+          FFT_SCALAR r2 = rho_coeff[order-1][k];
+          FFT_SCALAR r3 = rho_coeff[order-1][k];
+          for (int l = order-2; l >= 0; l--) {
+            r1 = rho_coeff[l][k] + r1*dx;
+            r2 = rho_coeff[l][k] + r2*dy;
+            r3 = rho_coeff[l][k] + r3*dz;
+          }
+          if (use_packing) {
+            rho0[2 * (k-nlower)] = r1;
+            rho0[2 * (k-nlower) + 1] = r1;
+          } else {
+            rho0[k-nlower] = r1;
+          }
+          rho1[k-nlower] = r2;
+          rho2[k-nlower] = r3;
+        }
+      }
+
+      _alignvar(FFT_SCALAR ekx_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekxy_arr[2 * INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz0_arr[2 * INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma loop_count=7
+      #endif
+      for (int n = 0; n < order; n++) {
+        int mz = n+nzsum;
+        FFT_SCALAR z0 = rho2[n];
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma loop_count=7
+        #endif
+        for (int m = 0; m < order; m++) {
+          int my = m+nysum;
+          FFT_SCALAR y0 = z0*rho1[m];
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma simd
+          #endif
+          for (int l = 0; l < (use_packing ? 2 : 1) *
+                 INTEL_P3M_ALIGNED_MAXORDER; l++) {
+            int mx = l+nxsum;
+            FFT_SCALAR x0 = y0*rho0[l];
+            if (use_packing) {
+              ekxy_arr[l] -= x0*vdxy_brick[mz][my][mx];
+              ekz0_arr[l] -= x0*vdz0_brick[mz][my][mx];
+            } else {
+              ekx_arr[l] -= x0*vdx_brick[mz][my][mx];
+              eky_arr[l] -= x0*vdy_brick[mz][my][mx];
+              ekz_arr[l] -= x0*vdz_brick[mz][my][mx];
+            }
+          }
+        }
       }
-      rho[0][k-nlower] = r1;
-      rho[1][k-nlower] = r2;
-      rho[2][k-nlower] = r3;
-    }
-
-    FFT_SCALAR ekx, eky, ekz;
-    ekx = eky = ekz = ZEROF;
-    for (int n = nlower; n <= nupper; n++) {
-      int mz = n+nz;
-      FFT_SCALAR z0 = rho[2][n-nlower];
-      for (int m = nlower; m <= nupper; m++) {
-        int my = m+ny;
-        FFT_SCALAR y0 = z0*rho[1][m-nlower];
-        for (int l = nlower; l <= nupper; l++) {
-          int mx = l+nx;
-          FFT_SCALAR x0 = y0*rho[0][l-nlower];
-          ekx -= x0*vdx_brick[mz][my][mx];
-          eky -= x0*vdy_brick[mz][my][mx];
-          ekz -= x0*vdz_brick[mz][my][mx];
+
+      FFT_SCALAR ekx, eky, ekz;
+      ekx = eky = ekz = ZEROF;
+
+      if (use_packing) {
+        for (int l = 0; l < 2*INTEL_P3M_ALIGNED_MAXORDER; l += 2) {
+          ekx += ekxy_arr[l];
+          eky += ekxy_arr[l+1];
+          ekz += ekz0_arr[l];
+        }
+      } else {
+        for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+          ekx += ekx_arr[l];
+          eky += eky_arr[l];
+          ekz += ekz_arr[l];
         }
       }
-    }
 
-    // convert E-field to force
-
-    const flt_t qfactor = fqqrd2es * q[i];
-    f[i].x += qfactor*ekx;
-    f[i].y += qfactor*eky;
-    if (slabflag != 2) f[i].z += qfactor*ekz;
+      // convert E-field to force
+
+      const flt_t qfactor = fqqrd2es * q[i];
+      f[i].x += qfactor*ekx;
+      f[i].y += qfactor*eky;
+      if (slabflag != 2) f[i].z += qfactor*ekz;
+    }
   }
 }
 
@@ -506,7 +769,7 @@
    interpolate from grid to get electric field & force on my particles for ad
 ------------------------------------------------------------------------- */
 
-template<class flt_t, class acc_t>
+template<class flt_t, class acc_t, int use_table>
 void PPPMIntel::fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers)
 {
   // loop over my charges, interpolate electric field from nearby grid points
@@ -519,118 +782,434 @@
   const flt_t * _noalias const q = buffers->get_q(0);
   FORCE_T * _noalias const f = buffers->get_f();
   int nlocal = atom->nlocal;
+  int nthr;
+  if (_use_lrt)
+    nthr = 1;
+  else
+    nthr = comm->nthreads;
 
-  const flt_t ftwo_pi = MY_PI * 2.0;
-  const flt_t ffour_pi = MY_PI * 4.0;
+  FFT_SCALAR * _noalias const particle_ekx = this->particle_ekx;
+  FFT_SCALAR * _noalias const particle_eky = this->particle_eky;
+  FFT_SCALAR * _noalias const particle_ekz = this->particle_ekz;
 
-  const flt_t lo0 = boxlo[0];
-  const flt_t lo1 = boxlo[1];
-  const flt_t lo2 = boxlo[2];
-  const flt_t xi = delxinv;
-  const flt_t yi = delyinv;
-  const flt_t zi = delzinv;
-  const flt_t fshiftone = shiftone;
-  const flt_t fqqrd2es = qqrd2e * scale;
-
-  const double *prd = domain->prd;
-  const double xprd = prd[0];
-  const double yprd = prd[1];
-  const double zprd = prd[2];
-
-  const flt_t hx_inv = nx_pppm/xprd;
-  const flt_t hy_inv = ny_pppm/yprd;
-  const flt_t hz_inv = nz_pppm/zprd;
-
-  const flt_t fsf_coeff0 = sf_coeff[0];
-  const flt_t fsf_coeff1 = sf_coeff[1];
-  const flt_t fsf_coeff2 = sf_coeff[2];
-  const flt_t fsf_coeff3 = sf_coeff[3];
-  const flt_t fsf_coeff4 = sf_coeff[4];
-  const flt_t fsf_coeff5 = sf_coeff[5];
-
-  #if defined(LMP_SIMD_COMPILER)
-  #pragma vector aligned nontemporal
-  #pragma simd
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(nlocal, nthr) if(!_use_lrt)
   #endif
-  for (int i = 0; i < nlocal; i++) {
-    int nx = part2grid[i][0];
-    int ny = part2grid[i][1];
-    int nz = part2grid[i][2];
-    FFT_SCALAR dx = nx+fshiftone - (x[i].x-lo0)*xi;
-    FFT_SCALAR dy = ny+fshiftone - (x[i].y-lo1)*yi;
-    FFT_SCALAR dz = nz+fshiftone - (x[i].z-lo2)*zi;
-
-    flt_t rho[3][INTEL_P3M_MAXORDER];
-    flt_t drho[3][INTEL_P3M_MAXORDER];
-
-    for (int k = nlower; k <= nupper; k++) {
-      FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
-      dr1 = dr2 = dr3 = ZEROF;
-
-      r1 = rho_coeff[order-1][k];
-      r2 = rho_coeff[order-1][k];
-      r3 = rho_coeff[order-1][k];
-      for (int l = order-2; l >= 0; l--) {
-        r1 = rho_coeff[l][k] + r1 * dx;
-        r2 = rho_coeff[l][k] + r2 * dy;
-        r3 = rho_coeff[l][k] + r3 * dz;
-	dr1 = drho_coeff[l][k] + dr1 * dx;
-	dr2 = drho_coeff[l][k] + dr2 * dy;
-	dr3 = drho_coeff[l][k] + dr3 * dz;
-      }
-      rho[0][k-nlower] = r1;
-      rho[1][k-nlower] = r2;
-      rho[2][k-nlower] = r3;
-      drho[0][k-nlower] = dr1;
-      drho[1][k-nlower] = dr2;
-      drho[2][k-nlower] = dr3;
-    }
-
-    FFT_SCALAR ekx, eky, ekz;
-    ekx = eky = ekz = ZEROF;
-    for (int n = nlower; n <= nupper; n++) {
-      int mz = n+nz;
-      for (int m = nlower; m <= nupper; m++) {
-        int my = m+ny;
-        FFT_SCALAR ekx_p = rho[1][m-nlower] * rho[2][n-nlower];
-        FFT_SCALAR eky_p = drho[1][m-nlower] * rho[2][n-nlower];
-        FFT_SCALAR ekz_p = rho[1][m-nlower] * drho[2][n-nlower];
-        for (int l = nlower; l <= nupper; l++) {
-          int mx = l+nx;
-          ekx += drho[0][l-nlower] * ekx_p * u_brick[mz][my][mx];
-          eky += rho[0][l-nlower] * eky_p * u_brick[mz][my][mx];
-          ekz += rho[0][l-nlower] * ekz_p * u_brick[mz][my][mx];
-        }
-      }
-    }
-    ekx *= hx_inv;
-    eky *= hy_inv;
-    ekz *= hz_inv;
-
-    // convert E-field to force
-
-    const flt_t qfactor = fqqrd2es * q[i];
-    const flt_t twoqsq = (flt_t)2.0 * q[i] * q[i];
-
-    const flt_t s1 = x[i].x * hx_inv;
-    const flt_t s2 = x[i].y * hy_inv;
-    const flt_t s3 = x[i].z * hz_inv;
-    flt_t sf = fsf_coeff0 * sin(ftwo_pi * s1);
-    sf += fsf_coeff1 * sin(ffour_pi * s1);
-    sf *= twoqsq;
-    f[i].x += qfactor * ekx - fqqrd2es * sf;
-
-    sf = fsf_coeff2 * sin(ftwo_pi * s2);
-    sf += fsf_coeff3 * sin(ffour_pi * s2);
-    sf *= twoqsq;
-    f[i].y += qfactor * eky - fqqrd2es * sf;
-
-    sf = fsf_coeff4 * sin(ftwo_pi * s3);
-    sf += fsf_coeff5 * sin(ffour_pi * s3);
-    sf *= twoqsq;
+  {
+    const flt_t ftwo_pi = MY_PI * 2.0;
+    const flt_t ffour_pi = MY_PI * 4.0;
+
+    const flt_t lo0 = boxlo[0];
+    const flt_t lo1 = boxlo[1];
+    const flt_t lo2 = boxlo[2];
+    const flt_t xi = delxinv;
+    const flt_t yi = delyinv;
+    const flt_t zi = delzinv;
+    const flt_t fshiftone = shiftone;
+    const flt_t fqqrd2es = qqrd2e * scale;
+
+    const double *prd = domain->prd;
+    const double xprd = prd[0];
+    const double yprd = prd[1];
+    const double zprd = prd[2];
+
+    const flt_t hx_inv = nx_pppm/xprd;
+    const flt_t hy_inv = ny_pppm/yprd;
+    const flt_t hz_inv = nz_pppm/zprd;
+
+    const flt_t fsf_coeff0 = sf_coeff[0];
+    const flt_t fsf_coeff1 = sf_coeff[1];
+    const flt_t fsf_coeff2 = sf_coeff[2];
+    const flt_t fsf_coeff3 = sf_coeff[3];
+    const flt_t fsf_coeff4 = sf_coeff[4];
+    const flt_t fsf_coeff5 = sf_coeff[5];
+
+    int ifrom, ito, tid;
+    IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+    _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+    _alignvar(flt_t drho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+    for (int i = ifrom; i < ito; i++) {
+      int nx = part2grid[i][0];
+      int ny = part2grid[i][1];
+      int nz = part2grid[i][2];
+      FFT_SCALAR dx = nx+fshiftone - (x[i].x-lo0)*xi;
+      FFT_SCALAR dy = ny+fshiftone - (x[i].y-lo1)*yi;
+      FFT_SCALAR dz = nz+fshiftone - (x[i].z-lo2)*zi;
+
+      int nxsum = nx + nlower;
+      int nysum = ny + nlower;
+      int nzsum = nz + nlower;
+
+      if (use_table) {
+        dx = dx*half_rho_scale + half_rho_scale_plus;
+        int idx = dx;
+        dy = dy*half_rho_scale + half_rho_scale_plus;
+        int idy = dy;
+        dz = dz*half_rho_scale + half_rho_scale_plus;
+        int idz = dz;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+          rho[0][k] = rho_lookup[idx][k];
+          rho[1][k] = rho_lookup[idy][k];
+          rho[2][k] = rho_lookup[idz][k];
+          drho[0][k] = drho_lookup[idx][k];
+          drho[1][k] = drho_lookup[idy][k];
+          drho[2][k] = drho_lookup[idz][k];
+        }
+      } else {
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma simd
+        #endif
+        for (int k = nlower; k <= nupper; k++) {
+          FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
+          dr1 = dr2 = dr3 = ZEROF;
+
+          r1 = rho_coeff[order-1][k];
+          r2 = rho_coeff[order-1][k];
+          r3 = rho_coeff[order-1][k];
+          for (int l = order-2; l >= 0; l--) {
+            r1 = rho_coeff[l][k] + r1 * dx;
+            r2 = rho_coeff[l][k] + r2 * dy;
+            r3 = rho_coeff[l][k] + r3 * dz;
+            dr1 = drho_coeff[l][k] + dr1 * dx;
+            dr2 = drho_coeff[l][k] + dr2 * dy;
+            dr3 = drho_coeff[l][k] + dr3 * dz;
+          }
+          rho[0][k-nlower] = r1;
+          rho[1][k-nlower] = r2;
+          rho[2][k-nlower] = r3;
+          drho[0][k-nlower] = dr1;
+          drho[1][k-nlower] = dr2;
+          drho[2][k-nlower] = dr3;
+        }
+      }
+
+      _alignvar(FFT_SCALAR ekx[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR eky[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+      _alignvar(FFT_SCALAR ekz[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+      particle_ekx[i] = particle_eky[i] = particle_ekz[i] = ZEROF;
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma loop_count=7
+      #endif
+      for (int n = 0; n < order; n++) {
+        int mz = n + nzsum;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma loop_count=7
+        #endif
+        for (int m = 0; m < order; m++) {
+          int my = m + nysum;
+          FFT_SCALAR ekx_p = rho[1][m] * rho[2][n];
+          FFT_SCALAR eky_p = drho[1][m] * rho[2][n];
+          FFT_SCALAR ekz_p = rho[1][m] * drho[2][n];
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma simd
+          #endif
+          for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+            int mx = l + nxsum;
+            ekx[l] += drho[0][l] * ekx_p * u_brick[mz][my][mx];
+            eky[l] +=  rho[0][l] * eky_p * u_brick[mz][my][mx];
+            ekz[l] +=  rho[0][l] * ekz_p * u_brick[mz][my][mx];
+          }
+        }
+      }
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma simd
+      #endif
+      for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++){
+        particle_ekx[i] += ekx[l];
+        particle_eky[i] += eky[l];
+        particle_ekz[i] += ekz[l];
+      }
+    }
+
+    #if defined(LMP_SIMD_COMPILER)
+    #pragma simd
+    #endif
+    for (int i = ifrom; i < ito; i++) {
+      particle_ekx[i] *= hx_inv;
+      particle_eky[i] *= hy_inv;
+      particle_ekz[i] *= hz_inv;
+
+      // convert E-field to force
+
+      const flt_t qfactor = fqqrd2es * q[i];
+      const flt_t twoqsq = (flt_t)2.0 * q[i] * q[i];
+
+      const flt_t s1 = x[i].x * hx_inv;
+      const flt_t s2 = x[i].y * hy_inv;
+      const flt_t s3 = x[i].z * hz_inv;
+      flt_t sf = fsf_coeff0 * sin(ftwo_pi * s1);
+      sf += fsf_coeff1 * sin(ffour_pi * s1);
+      sf *= twoqsq;
+      f[i].x += qfactor * particle_ekx[i] - fqqrd2es * sf;
+
+      sf = fsf_coeff2 * sin(ftwo_pi * s2);
+      sf += fsf_coeff3 * sin(ffour_pi * s2);
+      sf *= twoqsq;
+      f[i].y += qfactor * particle_eky[i] - fqqrd2es * sf;
+
+      sf = fsf_coeff4 * sin(ftwo_pi * s3);
+      sf += fsf_coeff5 * sin(ffour_pi * s3);
+      sf *= twoqsq;
+
+      if (slabflag != 2) f[i].z += qfactor * particle_ekz[i] - fqqrd2es * sf;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver for ik
+   Does special things for packing mode to avoid repeated copies
+------------------------------------------------------------------------- */
+
+void PPPMIntel::poisson_ik_intel()
+{
+  if (_use_packing == 0) {
+    poisson_ik();
+    return;
+  }
+
+  int i,j,k,n;
+  double eng;
+
+  // transform charge density (r -> k)
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work1[n++] = density_fft[i];
+    work1[n++] = ZEROF;
+  }
+
+  fft1->compute(work1,work1,1);
+
+  // global energy and virial contribution
+
+  double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
+  double s2 = scaleinv*scaleinv;
+
+  if (eflag_global || vflag_global) {
+    if (vflag_global) {
+      n = 0;
+      for (i = 0; i < nfft; i++) {
+        eng = s2 * greensfn[i] * (work1[n]*work1[n] +
+                                  work1[n+1]*work1[n+1]);
+        for (j = 0; j < 6; j++) virial[j] += eng*vg[i][j];
+        if (eflag_global) energy += eng;
+        n += 2;
+      }
+    } else {
+      n = 0;
+      for (i = 0; i < nfft; i++) {
+        energy +=
+          s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
+        n += 2;
+      }
+    }
+  }
+
+  // scale by 1/total-grid-pts to get rho(k)
+  // multiply by Green's function to get V(k)
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work1[n++] *= scaleinv * greensfn[i];
+    work1[n++] *= scaleinv * greensfn[i];
+  }
+
+  // extra FFTs for per-atom energy/virial
+
+  if (evflag_atom) poisson_peratom();
+
+  // triclinic system
+
+  if (triclinic) {
+    poisson_ik_triclinic();
+    return;
+  }
+
+  // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
+  // FFT leaves data in 3d brick decomposition
+  // copy it into inner portion of vdx,vdy,vdz arrays
+
+  // x direction gradient
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work2[n] = fkx[i]*work1[n+1];
+        work2[n+1] = -fkx[i]*work1[n];
+        n += 2;
+      }
+
+  fft2->compute(work2,work2,-1);
+
+  // y direction gradient
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work3[n] = fky[j]*work1[n+1];
+        work3[n+1] = -fky[j]*work1[n];
+        n += 2;
+      }
+
+  fft2->compute(work3,work3,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdxy_brick[k][j][2*i] = work2[n];
+        vdxy_brick[k][j][2*i+1] = work3[n];
+        n += 2;
+      }
+
+  // z direction gradient
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work2[n] = fkz[k]*work1[n+1];
+        work2[n+1] = -fkz[k]*work1[n];
+        n += 2;
+      }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdz0_brick[k][j][2*i] = work2[n];
+        vdz0_brick[k][j][2*i+1] = 0.;
+        n += 2;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   precompute rho coefficients as a lookup table to save time in make_rho
+   and fieldforce.  Instead of doing this polynomial for every atom 6 times
+   per time step, precompute it for some number of points.
+------------------------------------------------------------------------- */
+
+void PPPMIntel::precompute_rho()
+{
+
+  half_rho_scale = (rho_points - 1.)/2.;
+  half_rho_scale_plus = half_rho_scale + 0.5;
+
+  for (int i = 0; i < rho_points; i++) {
+    FFT_SCALAR dx = -1. + 1./half_rho_scale * (FFT_SCALAR)i;
+    #if defined(LMP_SIMD_COMPILER)
+    #pragma simd
+    #endif
+    for (int k=nlower; k<=nupper;k++){
+      FFT_SCALAR r1 = ZEROF;
+      for(int l=order-1; l>=0; l--){
+        r1 = rho_coeff[l][k] + r1*dx;
+      }
+      rho_lookup[i][k-nlower] = r1;
+    }
+    for (int k = nupper-nlower+1; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+      rho_lookup[i][k] = 0;
+    }
+    if (differentiation_flag == 1) {
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma simd
+      #endif
+      for(int k=nlower; k<=nupper;k++){
+        FFT_SCALAR r1 = ZEROF;
+        for(int l=order-2; l>=0; l--){
+          r1 = drho_coeff[l][k] + r1*dx;
+        }
+        drho_lookup[i][k-nlower] = r1;
+      }
+      for (int k = nupper-nlower+1; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+        drho_lookup[i][k] = 0;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack own values to buf to send to another proc
+------------------------------------------------------------------------- */
+
+void PPPMIntel::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+  int n = 0;
+
+  if ((flag == FORWARD_IK) && _use_packing) {
+    FFT_SCALAR *xsrc = &vdxy_brick[nzlo_out][nylo_out][2*nxlo_out];
+    FFT_SCALAR *zsrc = &vdz0_brick[nzlo_out][nylo_out][2*nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = xsrc[list[i]];
+      buf[n++] = zsrc[list[i]];
+    }
+  } else {
+    PPPM::pack_forward(flag, buf, nlist, list);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   unpack another proc's own values from buf and set own ghost values
+------------------------------------------------------------------------- */
+
+void PPPMIntel::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+  int n = 0;
+
+  if ((flag == FORWARD_IK) && _use_packing) {
+    FFT_SCALAR *xdest = &vdxy_brick[nzlo_out][nylo_out][2*nxlo_out];
+    FFT_SCALAR *zdest = &vdz0_brick[nzlo_out][nylo_out][2*nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      xdest[list[i]] = buf[n++];
+      zdest[list[i]] = buf[n++];
+    }
+  } else {
+    PPPM::unpack_forward(flag, buf, nlist, list);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local arrays
+------------------------------------------------------------------------- */
 
-    if (slabflag != 2) f[i].z += qfactor * ekz - fqqrd2es * sf;
+double PPPMIntel::memory_usage()
+{
+  double bytes = PPPM::memory_usage();
+  if ((comm->nthreads > 1) && !_use_lrt) {
+    bytes += (comm->nthreads - 1) * (ngrid + INTEL_P3M_ALIGNED_MAXORDER) *
+      sizeof(FFT_SCALAR);
+  }
+  if (differentiation_flag == 1) {
+    bytes += 3 * nmax * sizeof(FFT_SCALAR);
+  }
+  if (_use_table) {
+    bytes += rho_points * INTEL_P3M_ALIGNED_MAXORDER * sizeof(FFT_SCALAR);
+    if (differentiation_flag == 1) {
+      bytes += rho_points * INTEL_P3M_ALIGNED_MAXORDER * sizeof(FFT_SCALAR);
+    }
+  }
+  if (_use_packing) {
+    bytes += 2 * (nzhi_out + 2 - nzlo_out + 1) * (nyhi_out - nylo_out + 1)
+               * (2 * nxhi_out + 1 - 2 * nxlo_out + 1) * sizeof(FFT_SCALAR);
+    bytes -= 3 * (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1)
+               * (nzhi_out - nzlo_out + 1) * sizeof(FFT_SCALAR);
+    bytes += 2 * nfft_both * sizeof(FFT_SCALAR);
+    bytes += cg_pack->memory_usage();
   }
+  return bytes;
 }
 
 /* ----------------------------------------------------------------------
@@ -640,13 +1219,16 @@
 void PPPMIntel::pack_buffers()
 {
   fix->start_watch(TIME_PACK);
+  int packthreads;
+  if (comm->nthreads > INTEL_HTHREADS) packthreads = comm->nthreads;
+  else packthreads = 1;
   #if defined(_OPENMP)
-  #pragma omp parallel default(none)
+  #pragma omp parallel if(packthreads > 1)
   #endif
   {
     int ifrom, ito, tid;
     IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal+atom->nghost,
-                              comm->nthreads, 
+                              packthreads,
                               sizeof(IntelBuffers<float,double>::atom_t));
     if (fix->precision() == FixIntel::PREC_MODE_MIXED)
       fix->get_mixed_buffers()->thr_pack(ifrom,ito,1);
diff -Naur lammps-19May17/src/USER-INTEL/pppm_intel.h lammps-20Jun17/src/USER-INTEL/pppm_intel.h
--- lammps-19May17/src/USER-INTEL/pppm_intel.h	2016-06-28 07:29:16.000000000 -0600
+++ lammps-20Jun17/src/USER-INTEL/pppm_intel.h	2017-06-20 07:46:34.290563000 -0600
@@ -1,4 +1,4 @@
-/* -*- c++ -*- ----------------------------------------------------------
+/* *- c++ -*- -----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
@@ -12,7 +12,9 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Rodrigo Canales (RWTH Aachen University)
+   Contributing authors: William McDoniel (RWTH Aachen University)
+                         Rodrigo Canales (RWTH Aachen University)
+                         Markus Hoehnerbach (RWTH Aachen University)
                          W. Michael Brown (Intel)
 ------------------------------------------------------------------------- */
 
@@ -36,6 +38,9 @@
   virtual ~PPPMIntel();
   virtual void init();
   virtual void compute(int, int);
+  virtual void pack_forward(int, FFT_SCALAR *, int, int *);
+  virtual void unpack_forward(int, FFT_SCALAR *, int, int *);
+  virtual double memory_usage();
   void compute_first(int, int);
   void compute_second(int, int);
   void pack_buffers();
@@ -47,18 +52,74 @@
  protected:
   FixIntel *fix;
 
+  int _use_lrt;
+  FFT_SCALAR **perthread_density;
+  FFT_SCALAR *particle_ekx;
+  FFT_SCALAR *particle_eky;
+  FFT_SCALAR *particle_ekz;
+
+  int _use_table;
+  int rho_points;
+  FFT_SCALAR **rho_lookup;
+  FFT_SCALAR **drho_lookup;
+  FFT_SCALAR half_rho_scale, half_rho_scale_plus;
+
+  int _use_packing;
+  FFT_SCALAR ***vdxy_brick;
+  FFT_SCALAR ***vdz0_brick;
+  FFT_SCALAR *work3;
+  class GridComm *cg_pack;
+
   #ifdef _LMP_INTEL_OFFLOAD
   int _use_base;
   #endif
 
+    template<class flt_t, class acc_t>
+    void test_function(IntelBuffers<flt_t,acc_t> *buffers);
+
+
+  void precompute_rho();
   template<class flt_t, class acc_t>
   void particle_map(IntelBuffers<flt_t,acc_t> *buffers);
-  template<class flt_t, class acc_t>
+  template<class flt_t, class acc_t, int use_table>
   void make_rho(IntelBuffers<flt_t,acc_t> *buffers);
   template<class flt_t, class acc_t>
+  void make_rho(IntelBuffers<flt_t,acc_t> *buffers) {
+    if (_use_table == 1) {
+      make_rho<flt_t,acc_t,1>(buffers);
+    } else {
+      make_rho<flt_t,acc_t,0>(buffers);
+    }
+  }
+  void poisson_ik_intel();
+  template<class flt_t, class acc_t, int use_table, int use_packing>
   void fieldforce_ik(IntelBuffers<flt_t,acc_t> *buffers);
   template<class flt_t, class acc_t>
+  void fieldforce_ik(IntelBuffers<flt_t,acc_t> *buffers) {
+    if (_use_table == 1) {
+      if (_use_packing == 1) {
+        fieldforce_ik<flt_t, acc_t, 1, 1>(buffers);
+      } else {
+        fieldforce_ik<flt_t, acc_t, 1, 0>(buffers);
+      }
+    } else {
+      if (_use_packing == 1) {
+        fieldforce_ik<flt_t, acc_t, 0, 1>(buffers);
+      } else {
+        fieldforce_ik<flt_t, acc_t, 0, 0>(buffers);
+      }
+    }
+  }
+  template<class flt_t, class acc_t, int use_table>
   void fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers);
+  template<class flt_t, class acc_t>
+  void fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers) {
+    if (_use_table == 1) {
+      fieldforce_ad<flt_t,acc_t,1>(buffers);
+    } else {
+      fieldforce_ad<flt_t,acc_t,0>(buffers);
+    }
+  }
 };
 
 }
diff -Naur lammps-19May17/src/USER-INTEL/verlet_lrt_intel.cpp lammps-20Jun17/src/USER-INTEL/verlet_lrt_intel.cpp
--- lammps-19May17/src/USER-INTEL/verlet_lrt_intel.cpp	2016-12-13 17:00:20.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/verlet_lrt_intel.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -51,7 +51,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-VerletLRTIntel::~VerletLRTIntel() 
+VerletLRTIntel::~VerletLRTIntel()
 {
   #if defined(_LMP_INTEL_LRT_PTHREAD)
   pthread_mutex_destroy(&_kmutex);
@@ -67,10 +67,10 @@
   Verlet::init();
 
   _intel_kspace = (PPPMIntel*)(force->kspace_match("pppm/intel", 0));
-  
+
   #ifdef LMP_INTEL_NOLRT
-  error->all(FLERR, 
-	     "LRT otion for Intel package disabled at compile time");
+  error->all(FLERR,
+             "LRT otion for Intel package disabled at compile time");
   #endif
 }
 
@@ -78,17 +78,17 @@
    setup before run
 ------------------------------------------------------------------------- */
 
-void VerletLRTIntel::setup()
+void VerletLRTIntel::setup(int flag)
 {
   if (_intel_kspace == 0) {
-    Verlet::setup();
+    Verlet::setup(flag);
     return;
-  } 
+  }
 
   #ifdef _LMP_INTEL_OFFLOAD
   if (_intel_kspace->use_base()) {
     _intel_kspace = 0;
-    Verlet::setup();
+    Verlet::setup(flag);
     return;
   }
   #endif
@@ -154,15 +154,15 @@
   _intel_kspace->setup();
 
   #if defined(_LMP_INTEL_LRT_PTHREAD)
-  pthread_create(&_kspace_thread, &_kspace_attr, 
-		 &VerletLRTIntel::k_launch_loop, this);
+  pthread_create(&_kspace_thread, &_kspace_attr,
+                 &VerletLRTIntel::k_launch_loop, this);
   #elif defined(_LMP_INTEL_LRT_11)
   std::thread kspace_thread;
-  if (kspace_compute_flag) 
-    _kspace_thread=std::thread([=]{ _intel_kspace->compute_first(eflag, 
+  if (kspace_compute_flag)
+    _kspace_thread=std::thread([=]{ _intel_kspace->compute_first(eflag,
                                                                  vflag); });
-  else 
-    _kspace_thread=std::thread([=]{ _intel_kspace->compute_dummy(eflag, 
+  else
+    _kspace_thread=std::thread([=]{ _intel_kspace->compute_dummy(eflag,
                                                                  vflag); });
   #endif
 
@@ -297,8 +297,8 @@
     pthread_mutex_unlock(&_kmutex);
     #elif defined(_LMP_INTEL_LRT_11)
     std::thread kspace_thread;
-    if (kspace_compute_flag) 
-      kspace_thread=std::thread([=] { 
+    if (kspace_compute_flag)
+      kspace_thread=std::thread([=] {
         _intel_kspace->compute_first(eflag, vflag);
         timer->stamp(Timer::KSPACE);
       } );
@@ -329,7 +329,7 @@
     _kspace_done = 0;
     pthread_mutex_unlock(&_kmutex);
     #elif defined(_LMP_INTEL_LRT_11)
-    if (kspace_compute_flag) 
+    if (kspace_compute_flag)
       kspace_thread.join();
     #endif
 
@@ -367,7 +367,7 @@
   }
 
   #if defined(_LMP_INTEL_LRT_PTHREAD)
-  if (run_cancelled) 
+  if (run_cancelled)
     pthread_cancel(_kspace_thread);
   else {
     pthread_mutex_lock(&_kmutex);
@@ -390,9 +390,9 @@
 {
   VerletLRTIntel * const c = (VerletLRTIntel *)context;
 
-  if (c->kspace_compute_flag) 
+  if (c->kspace_compute_flag)
     c->_intel_kspace->compute_first(c->eflag, c->vflag);
-  else 
+  else
     c->_intel_kspace->compute_dummy(c->eflag, c->vflag);
 
   pthread_mutex_lock(&(c->_kmutex));
@@ -408,7 +408,7 @@
   pthread_mutex_unlock(&(c->_kmutex));
 
   for (int i = 0; i < n; i++) {
-    
+
     if (c->kspace_compute_flag) {
       c->_intel_kspace->compute_first(c->eflag, c->vflag);
       c->timer->stamp(Timer::KSPACE);
diff -Naur lammps-19May17/src/USER-INTEL/verlet_lrt_intel.h lammps-20Jun17/src/USER-INTEL/verlet_lrt_intel.h
--- lammps-19May17/src/USER-INTEL/verlet_lrt_intel.h	2016-12-13 17:00:20.000000000 -0700
+++ lammps-20Jun17/src/USER-INTEL/verlet_lrt_intel.h	2017-06-16 16:51:16.564208000 -0600
@@ -42,7 +42,7 @@
   VerletLRTIntel(class LAMMPS *, int, char **);
   virtual ~VerletLRTIntel();
   virtual void init();
-  virtual void setup();
+  virtual void setup(int flag = 1);
   virtual void run(int);
 
  protected:
diff -Naur lammps-19May17/src/USER-MANIFOLD/README lammps-20Jun17/src/USER-MANIFOLD/README
--- lammps-19May17/src/USER-MANIFOLD/README	2017-03-07 09:48:20.000000000 -0700
+++ lammps-20Jun17/src/USER-MANIFOLD/README	2017-06-15 11:13:46.229555000 -0600
@@ -7,10 +7,14 @@
 to single-particle constraint functions g(xi,yi,zi) = 0 and their
 derivative (i.e. the normal of the manifold) n = grad(g).
 
-Stefan Paquay, s.paquay@tue.nl
-Applied Physics/Theory of Polymers and Soft Matter,
+Stefan Paquay, stefanpaquay@gmail.com
+
+until 2017: Applied Physics/Theory of Polymers and Soft Matter,
 Eindhoven University of Technology (TU/e), The Netherlands
 
+since 2017: Brandeis University, Waltham, MA, USA.
+
+
 Thanks to Remy Kusters at TU/e for testing.
 
 This software is distributed under the GNU General Public License.
diff -Naur lammps-19May17/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp lammps-20Jun17/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
--- lammps-19May17/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp	2017-04-11 08:33:23.000000000 -0600
+++ lammps-20Jun17/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -115,6 +115,13 @@
     error->all(FLERR, "Error creating manifold arg arrays");
   }
 
+  // Check if you have enough args:
+  if( 6 + nvars > narg ){
+    char msg[2048];
+    sprintf(msg, "Not enough args for manifold %s, %d expected but got %d\n",
+            ptr_m->id(), nvars, narg - 6);
+    error->all(FLERR, msg);
+  }
   // Loop over manifold args:
   for( int i = 0; i < nvars; ++i ){
     int len = 0, offset = 0;
diff -Naur lammps-19May17/src/USER-MANIFOLD/manifold.h lammps-20Jun17/src/USER-MANIFOLD/manifold.h
--- lammps-19May17/src/USER-MANIFOLD/manifold.h	2017-03-28 12:36:06.000000000 -0600
+++ lammps-20Jun17/src/USER-MANIFOLD/manifold.h	2017-06-15 09:50:15.051966000 -0600
@@ -24,7 +24,7 @@
    testing purposes) and a wave-y plane.
    See the README file for more info.
 
-   Stefan Paquay, s.paquay@tue.nl
+   Stefan Paquay, stefanpaquay@gmail.com
    Applied Physics/Theory of Polymers and Soft Matter,
    Eindhoven University of Technology (TU/e), The Netherlands
 
diff -Naur lammps-19May17/src/USER-MANIFOLD/manifold_factory.cpp lammps-20Jun17/src/USER-MANIFOLD/manifold_factory.cpp
--- lammps-19May17/src/USER-MANIFOLD/manifold_factory.cpp	2016-05-10 14:03:52.000000000 -0600
+++ lammps-20Jun17/src/USER-MANIFOLD/manifold_factory.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -37,6 +37,7 @@
 #include "manifold_cylinder_dent.h"
 #include "manifold_dumbbell.h"
 #include "manifold_ellipsoid.h"
+#include "manifold_gaussian_bump.h"
 #include "manifold_plane.h"
 #include "manifold_plane_wiggle.h"
 #include "manifold_sphere.h"
@@ -58,12 +59,13 @@
   make_manifold_if<manifold_cylinder_dent>  ( &man, mname, lmp, narg, arg );
   make_manifold_if<manifold_dumbbell>       ( &man, mname, lmp, narg, arg );
   make_manifold_if<manifold_ellipsoid>      ( &man, mname, lmp, narg, arg );
+  make_manifold_if<manifold_gaussian_bump>  ( &man, mname, lmp, narg, arg );
   make_manifold_if<manifold_plane>          ( &man, mname, lmp, narg, arg );
   make_manifold_if<manifold_plane_wiggle>   ( &man, mname, lmp, narg, arg );
   make_manifold_if<manifold_sphere>         ( &man, mname, lmp, narg, arg );
   make_manifold_if<manifold_supersphere>    ( &man, mname, lmp, narg, arg );
   make_manifold_if<manifold_spine>          ( &man, mname, lmp, narg, arg );
-  make_manifold_if<manifold_spine_two>    ( &man, mname, lmp, narg, arg );
+  make_manifold_if<manifold_spine_two>      ( &man, mname, lmp, narg, arg );
   make_manifold_if<manifold_thylakoid>      ( &man, mname, lmp, narg, arg );
   make_manifold_if<manifold_torus>          ( &man, mname, lmp, narg, arg );
 
diff -Naur lammps-19May17/src/USER-MANIFOLD/manifold_gaussian_bump.cpp lammps-20Jun17/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
--- lammps-19May17/src/USER-MANIFOLD/manifold_gaussian_bump.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-MANIFOLD/manifold_gaussian_bump.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,138 @@
+#include "manifold_gaussian_bump.h"
+
+using namespace LAMMPS_NS;
+using namespace user_manifold;
+
+// The constraint is z = f(r = sqrt( x^2 + y^2) )
+// f(x) = A*exp( -x^2 / 2 l^2 )       if x < rc1
+//      = a + b*x + c*x**2 + d*x**3   if rc1 <= x < rc2
+//      = 0                           if x >= rc2
+//
+double manifold_gaussian_bump::g( const double *x )
+{
+	double xf[3];
+	xf[0] = x[0];
+	xf[1] = x[1];
+	xf[2] = 0.0;
+	
+	double x2 = dot(xf,xf);
+	if( x2 < rc12 ){
+		return x[2] - gaussian_bump_x2( x2 );
+	}else if( x2 < rc22 ){
+		double rr = sqrt(x2);
+		double xi = rr - rc1;
+		xi *= inv_dr;
+		double xi2 = x2 * inv_dr*inv_dr;
+		double xi3 = xi*xi2;
+		return x[2] - ( aa + bb*xi + cc*xi2 + dd*xi3 );
+		
+	}else{
+		return x[2];
+	}
+}
+
+void   manifold_gaussian_bump::n( const double *x, double *nn )
+{
+	double xf[3];
+	xf[0] = x[0];
+	xf[1] = x[1];
+	xf[2] = 0.0;
+	nn[2] = 1.0;
+	
+	double x2 = dot(xf,xf);
+	
+	if( x2 < rc12 ){
+		double factor = gaussian_bump_x2(x2);
+		factor /= (ll*ll);
+		nn[0] = factor * x[0];
+		nn[1] = factor * x[1];
+	}else if( x2 < rc22 ){
+		double rr = sqrt(x2);
+		double xi = rr - rc1;
+		xi *= inv_dr;
+		double xi2 = x2 * inv_dr*inv_dr;
+		double der = bb + 2*cc*xi + 3*dd*xi2;
+		
+		nn[0] = -der * x[0] / rr;
+		nn[1] = -der * x[1] / rr;
+	}else{
+		nn[0] = nn[1] = 0.0;
+	}
+}
+
+double manifold_gaussian_bump::g_and_n( const double *x, double *nn )
+{
+	double xf[3];
+	xf[0] = x[0];
+	xf[1] = x[1];
+	xf[2] = 0.0;
+	nn[2] = 1.0;
+	
+	double x2 = dot(xf,xf);
+	if( x2 < rc12 ){
+		double gb = gaussian_bump_x2(x2);
+		double factor = gb / (ll*ll);
+		nn[0] = factor * x[0];
+		nn[1] = factor * x[1];
+		
+		return x[2] - gb;
+	}else if( x2 < rc22 ){
+		
+		double rr = sqrt(x2);
+		double xi = rr - rc1;
+		xi *= inv_dr;
+		double xi2 = x2 * inv_dr*inv_dr;
+		double xi3 = xi*xi2;
+
+		double der = bb + 2*cc*xi + 3*dd*xi2;
+		
+		nn[0] = -der * x[0] / rr;
+		nn[1] = -der * x[1] / rr;
+
+		
+		return x[2] - ( aa + bb*xi + cc*xi2 + dd*xi3 );
+		
+	}else{
+		nn[0] = nn[1] = 0.0;
+		return x[2];
+	}
+	
+}
+
+
+void manifold_gaussian_bump::post_param_init()
+{
+	// Read in the params:
+	AA  = params[0];
+	ll  = params[1];
+	rc1 = params[2];
+	rc2 = params[3];
+
+	ll2 = 2.0*ll*ll;
+
+	f_at_rc  = gaussian_bump_x2 ( rc12 );
+	fp_at_rc = gaussian_bump_der( rc12 );
+
+	rc12 = rc1*rc1;
+	rc22 = rc2*rc2;
+	dr = rc2 - rc1;
+	inv_dr = 1.0 / dr;
+}
+
+
+double manifold_gaussian_bump::gaussian_bump( double x )
+{
+	double x2 = x*x;
+	return gaussian_bump_x2( x2 );
+}
+
+double manifold_gaussian_bump::gaussian_bump_x2( double x2 )
+{
+	return AA*exp( -x2 / ll2 );
+}
+
+double manifold_gaussian_bump::gaussian_bump_der( double x )
+{
+	double x2 = x*x;
+	return gaussian_bump_x2( x2 )*( -x/(ll*ll) );
+}
diff -Naur lammps-19May17/src/USER-MANIFOLD/manifold_gaussian_bump.h lammps-20Jun17/src/USER-MANIFOLD/manifold_gaussian_bump.h
--- lammps-19May17/src/USER-MANIFOLD/manifold_gaussian_bump.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-MANIFOLD/manifold_gaussian_bump.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,82 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+   -----------------------------------------------------------------------
+
+   This file is a part of the USER-MANIFOLD package.
+
+   This package allows LAMMPS to perform MD simulations of particles
+   constrained on a manifold (i.e., a 2D subspace of the 3D simulation
+   box). It achieves this using the RATTLE constraint algorithm applied
+   to single-particle constraint functions g(xi,yi,zi) = 0 and their
+   derivative (i.e. the normal of the manifold) n = grad(g).
+
+   It is very easy to add your own manifolds to the current zoo
+   (we now have sphere, a dendritic spine approximation, a 2D plane (for
+   testing purposes) and a wave-y plane.
+   See the README file for more info.
+
+   Stefan Paquay, spaquay@brandeis.edu
+   Brandeis University, Waltham, MA, USA.
+
+   This package was mainly developed at
+   Applied Physics/Theory of Polymers and Soft Matter,
+   Eindhoven University of Technology (TU/e), The Netherlands
+
+   Thanks to Remy Kusters at TU/e for testing.
+
+   This software is distributed under the GNU General Public License.
+
+------------------------------------------------------------------------- */
+
+#ifndef LMP_MANIFOLD_GAUSSIAN_BUMP_H
+#define LMP_MANIFOLD_GAUSSIAN_BUMP_H
+
+#include "manifold.h"
+
+namespace LAMMPS_NS {
+
+namespace user_manifold {
+
+  // A Gaussian bump with a smoothed decay to flat 2D.
+  class manifold_gaussian_bump : public manifold {
+   public:
+    enum { NPARAMS = 4 };
+    manifold_gaussian_bump(class LAMMPS*, int, char **) : manifold(lmp) {}
+    virtual ~manifold_gaussian_bump(){}
+
+    virtual double g( const double * );
+    virtual void   n( const double *, double * );
+
+    // Variant of g that computes n at the same time.
+    virtual double g_and_n( const double *x, double *nn );
+
+    static const char* type(){ return "gaussian_bump"; }
+    virtual const char *id() { return type(); }
+
+    virtual int nparams(){ return NPARAMS; }
+    virtual void post_param_init();
+   private:
+    // Some private constants:
+    double aa, bb, cc, dd, AA, ll, ll2, f_at_rc, fp_at_rc;
+    double rc1, rc2, rc12, rc22, dr, inv_dr;
+
+    double gaussian_bump    ( double );
+    double gaussian_bump_x2 ( double );
+    double gaussian_bump_der( double );
+
+  };
+}
+
+}
+
+
+#endif // LMP_MANIFOLD_GAUSSIAN_BUMP_H
diff -Naur lammps-19May17/src/USER-MISC/README lammps-20Jun17/src/USER-MISC/README
--- lammps-19May17/src/USER-MISC/README	2017-05-18 13:11:56.000000000 -0600
+++ lammps-20Jun17/src/USER-MISC/README	2017-06-15 11:13:46.229555000 -0600
@@ -28,6 +28,7 @@
 bond_style harmonic/shift/cut, Carsten Svaneborg, science at zqex.dk, 8 Aug 11
 compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007
 compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013
+compute cnp/atom, Paulo Branicio (USC), branicio at usc.edu, 31 May 2017
 compute temp/rotate, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11
 compute PRESSURE/GREM, David Stelter, dstelter@bu.edu, 22 Nov 16
 dihedral_style cosine/shift/exp, Carsten Svaneborg, science at zqex.dk, 8 Aug 11
@@ -63,7 +64,6 @@
 pair_style lennard/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
 pair_style list, Axel Kohlmeyer (Temple U), akohlmey at gmail.com, 1 Jun 13
 pair_style lj/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
-pair_style lj/sf, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11
 pair_style kolmogorov/crespi/z, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Feb 17
 pair_style meam/spline, Alexander Stukowski (LLNL), alex at stukowski.com, 1 Feb 12
 pair_style meam/sw/spline, Robert Rudd (LLNL), robert.rudd at llnl.gov, 1 Oct 12
diff -Naur lammps-19May17/src/USER-MISC/compute_cnp_atom.cpp lammps-20Jun17/src/USER-MISC/compute_cnp_atom.cpp
--- lammps-19May17/src/USER-MISC/compute_cnp_atom.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-MISC/compute_cnp_atom.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,331 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Common Neighbor Parameter as proposed in:
+   Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007)
+   Cite: http://dx.doi.org/10.1063/1.2197987
+
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Paulo Branicio (University of Southern California)
+   branicio@usc.edu
+------------------------------------------------------------------------- */
+
+#include <string.h>
+#include <stdlib.h>
+#include <math.h>
+
+#include "compute_cnp_atom.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "pair.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+//define maximum values
+#define MAXNEAR 24
+#define MAXCOMMON 12
+
+enum{NCOMMON};
+
+/* ---------------------------------------------------------------------- */
+
+ComputeCNPAtom::ComputeCNPAtom(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg),
+  nearest(NULL), nnearest(NULL), cnpv(NULL)
+{
+  if (narg != 4) error->all(FLERR,"Illegal compute cnp/atom command");
+
+  peratom_flag = 1;
+  size_peratom_cols = 0;
+
+  double cutoff = force->numeric(FLERR,arg[3]);
+  if (cutoff < 0.0) error->all(FLERR,"Illegal compute cnp/atom command");
+  cutsq = cutoff*cutoff;
+
+  // apply check for single type atoms in compute group
+  int lasttype = -1;
+  int n = -1;
+  for (int i=0; i < atom->nlocal; ++i) {
+    if (atom->mask[i] & groupbit) {
+      if (lasttype != atom->type[i]) {
+        lasttype = atom->type[i];
+        ++n;
+      }
+    }
+  }
+  int all_n = 0;
+  MPI_Allreduce(&n,&all_n,1,MPI_INT,MPI_MAX,world);
+  if (all_n > 0)
+    error->warning(FLERR,"Compute cnp/atom requested on multi-type system");
+
+  nmax = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeCNPAtom::~ComputeCNPAtom()
+{
+  memory->destroy(nearest);
+  memory->destroy(nnearest);
+  memory->destroy(cnpv);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeCNPAtom::init()
+{
+  if (force->pair == NULL)
+    error->all(FLERR,"Compute cnp/atom requires a pair style be defined");
+
+  if (sqrt(cutsq) > force->pair->cutforce)
+    error->all(FLERR,"Compute cnp/atom cutoff is longer than pairwise cutoff");
+
+  if (2.0*sqrt(cutsq) > force->pair->cutforce + neighbor->skin &&
+      comm->me == 0)
+    error->warning(FLERR,"Compute cnp/atom cutoff may be too large to find "
+                   "ghost atom neighbors");
+
+  int count = 0;
+  for (int i = 0; i < modify->ncompute; i++)
+    if (strcmp(modify->compute[i]->style,"cnp/atom") == 0) count++;
+  if (count > 1 && comm->me == 0)
+    error->warning(FLERR,"More than one compute cnp/atom defined");
+
+  // need an occasional full neighbor list
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->pair = 0;
+  neighbor->requests[irequest]->compute = 1;
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  neighbor->requests[irequest]->occasional = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeCNPAtom::init_list(int id, NeighList *ptr)
+{
+  list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeCNPAtom::compute_peratom()
+{
+  int i,j,k,ii,jj,kk,m,n,inum,jnum,inear,jnear;
+  int firstflag,ncommon;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  int onenearest[MAXNEAR];
+  int common[MAXCOMMON];
+  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  double xjtmp,yjtmp,zjtmp,rjkx,rjky,rjkz;
+
+  invoked_peratom = update->ntimestep;
+
+  // grow arrays if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(nearest);
+    memory->destroy(nnearest);
+    memory->destroy(cnpv);
+    nmax = atom->nmax;
+    memory->create(nearest,nmax,MAXNEAR,"cnp:nearest");
+    memory->create(nnearest,nmax,"cnp:nnearest");
+    memory->create(cnpv,nmax,"cnp:cnp_cnpv");
+    vector_atom = cnpv;
+  }
+
+  // invoke full neighbor list (will copy or build if necessary)
+
+  neighbor->build_one(list);
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // find the neigbors of each atom within cutoff using full neighbor list
+  // nearest[] = atom indices of nearest neighbors, up to MAXNEAR
+  // do this for all atoms, not just compute group
+  // since CNP calculation requires neighbors of neighbors
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  int nerror = 0;
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    n = 0;
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      if (rsq < cutsq) {
+        if (n < MAXNEAR) nearest[i][n++] = j;
+        else {
+          nerror++;
+          break;
+        }
+      }
+    }
+    nnearest[i] = n;
+  }
+
+  // warning message
+
+  int nerrorall;
+  MPI_Allreduce(&nerror,&nerrorall,1,MPI_INT,MPI_SUM,world);
+  if (nerrorall && comm->me == 0) {
+    char str[128];
+    sprintf(str,"Too many neighbors in CNP for %d atoms",nerrorall);
+    error->warning(FLERR,str,0);
+  }
+
+  // compute CNP value for each atom in group
+  // only performed if # of nearest neighbors = 12 or 14 (fcc,hcp)
+
+  nerror = 0;
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    // reset cnpv
+    cnpv[i] = 0.0;
+
+    // skip computation of cnpv for atoms outside the compute group
+
+    if (!(mask[i] & groupbit)) continue;
+
+    // loop over nearest neighbors of I to build cnp data structure
+    //  cnp[k][NCOMMON] = # of common neighbors of I with each of its neighbors
+    for (m = 0; m < nnearest[i]; m++) {
+      j = nearest[i][m];
+      xjtmp = x[j][0];
+      yjtmp = x[j][1];
+      zjtmp = x[j][2];
+
+      // common = list of neighbors common to atom I and atom J
+      // if J is an owned atom, use its near neighbor list to find them
+      // if J is a ghost atom, use full neighbor list of I to find them
+      // in latter case, must exclude J from I's neighbor list
+
+      // find common neighbors of i and j using near neighbor list
+      if (j < nlocal) {
+        firstflag = 1;
+        ncommon = 0;
+        for (inear = 0; inear < nnearest[i]; inear++)
+          for (jnear = 0; jnear < nnearest[j]; jnear++)
+            if (nearest[i][inear] == nearest[j][jnear]) {
+              if (ncommon < MAXCOMMON) common[ncommon++] = nearest[i][inear];
+              else if (firstflag) {
+                nerror++;
+                firstflag = 0;
+              }
+            }
+
+      // find common neighbors of i and j using full neighbor list
+      } else {
+        jlist = firstneigh[i];
+        jnum = numneigh[i];
+
+        n = 0;
+        for (kk = 0; kk < jnum; kk++) {
+          k = jlist[kk];
+          k &= NEIGHMASK;
+          if (k == j) continue;
+
+          delx = xjtmp - x[k][0];
+          dely = yjtmp - x[k][1];
+          delz = zjtmp - x[k][2];
+          rsq = delx*delx + dely*dely + delz*delz;
+          if (rsq < cutsq) {
+            if (n < MAXNEAR) onenearest[n++] = k;
+            else break;
+          }
+        }
+
+        firstflag = 1;
+        ncommon = 0;
+        for (inear = 0; inear < nnearest[i]; inear++)
+          for (jnear = 0; (jnear < n) && (n < MAXNEAR); jnear++)
+            if (nearest[i][inear] == onenearest[jnear]) {
+              if (ncommon < MAXCOMMON) common[ncommon++] = nearest[i][inear];
+              else if (firstflag) {
+                nerror++;
+                firstflag = 0;
+              }
+            }
+      }
+
+      // Calculate and update sum |Rik+Rjk|ˆ2
+      rjkx = 0.0;
+      rjky = 0.0;
+      rjkz = 0.0;
+      for (kk = 0; kk < ncommon; kk++) {
+        k = common[kk];
+        rjkx += 2.0*x[k][0] - xjtmp - xtmp;
+        rjky += 2.0*x[k][1] - yjtmp - ytmp;
+        rjkz += 2.0*x[k][2] - zjtmp - ztmp;
+      }
+      // update cnpv with summed (valuejk)
+      cnpv[i] += rjkx*rjkx + rjky*rjky + rjkz*rjkz;
+
+    // end of loop over j atoms
+    }
+
+    // normalize cnp by the number of nearest neighbors
+    cnpv[i] = cnpv[i] / nnearest[i];
+
+  // end of loop over i atoms
+  }
+
+  // warning message
+  MPI_Allreduce(&nerror,&nerrorall,1,MPI_INT,MPI_SUM,world);
+  if (nerrorall && comm->me == 0) {
+    char str[128];
+    sprintf(str,"Too many common neighbors in CNP %d times",nerrorall);
+    error->warning(FLERR,str);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based array
+------------------------------------------------------------------------- */
+
+double ComputeCNPAtom::memory_usage()
+{
+  double bytes = nmax * sizeof(int);
+  bytes += nmax * MAXNEAR * sizeof(int);
+  bytes += nmax * sizeof(double);
+  return bytes;
+}
diff -Naur lammps-19May17/src/USER-MISC/compute_cnp_atom.h lammps-20Jun17/src/USER-MISC/compute_cnp_atom.h
--- lammps-19May17/src/USER-MISC/compute_cnp_atom.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-MISC/compute_cnp_atom.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,92 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(cnp/atom,ComputeCNPAtom)
+
+#else
+
+#ifndef LMP_COMPUTE_CNP_ATOM_H
+#define LMP_COMPUTE_CNP_ATOM_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeCNPAtom : public Compute {
+ public:
+  ComputeCNPAtom(class LAMMPS *, int, char **);
+  ~ComputeCNPAtom();
+  void init();
+  void init_list(int, class NeighList *);
+  void compute_peratom();
+  double memory_usage();
+
+ private:
+//revise
+  int nmax;
+  double cutsq;
+  class NeighList *list;
+  int **nearest;
+  int *nnearest;
+  double *cnpv;
+//  int nmax;
+//  double cutsq;
+//  class NeighList *list;
+//  int **nearest;
+// int *nnearest;
+//  double *pattern;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute cnp/atom requires a pair style be defined
+
+Self-explanatory.
+
+E: Compute cnp/atom cutoff is longer than pairwise cutoff
+
+Self-explanatory.
+
+W: Compute cnp/atom cutoff may be too large to find ghost atom neighbors
+
+The neighbor cutoff used may not encompass enough ghost atoms
+to perform this operation correctly.
+
+W: More than one compute cnp/atom defined
+
+It is not efficient to use compute cnp/atom more than once.
+
+W: Too many neighbors in CNP for %d atoms
+
+More than the maximum # of neighbors was found multiple times. This
+was unexpected.
+
+W: Too many common neighbors in CNP %d times
+
+More than the maximum # of neighbors was found multiple times. This
+was unexpected.
+
+*/
diff -Naur lammps-19May17/src/USER-MISC/fix_filter_corotate.cpp lammps-20Jun17/src/USER-MISC/fix_filter_corotate.cpp
--- lammps-19May17/src/USER-MISC/fix_filter_corotate.cpp	2017-03-17 11:19:47.000000000 -0600
+++ lammps-20Jun17/src/USER-MISC/fix_filter_corotate.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -46,10 +46,6 @@
 using namespace MathConst;
 using namespace FixConst;
 
-// allocate space for static class variable
-
-FixFilterCorotate *FixFilterCorotate::fsptr = NULL;
-
 #define BIG 1.0e20
 #define MASSDELTA 0.1
 
@@ -950,8 +946,7 @@
 
   // cycle buffer around ring of procs back to self
 
-  fsptr = this;
-  comm->ring(size,sizeof(tagint),buf,1,ring_bonds,buf);
+  comm->ring(size,sizeof(tagint),buf,1,ring_bonds,buf,(void *)this);
 
   // store partner info returned to me
 
@@ -1079,8 +1074,7 @@
 
   // cycle buffer around ring of procs back to self
 
-  fsptr = this;
-  comm->ring(size,sizeof(tagint),buf,2,ring_nshake,buf);
+  comm->ring(size,sizeof(tagint),buf,2,ring_nshake,buf,(void *)this);
 
   // store partner info returned to me
 
@@ -1240,8 +1234,7 @@
 
   // cycle buffer around ring of procs back to self
 
-  fsptr = this;
-  comm->ring(size,sizeof(tagint),buf,3,ring_shake,NULL);
+  comm->ring(size,sizeof(tagint),buf,3,ring_shake,NULL,(void *)this);
 
   memory->destroy(buf);
 
@@ -1310,15 +1303,16 @@
  *    search for bond with 1st atom and fill in bondtype
  * ------------------------------------------------------------------------- */
 
-void FixFilterCorotate::ring_bonds(int ndatum, char *cbuf)
+void FixFilterCorotate::ring_bonds(int ndatum, char *cbuf, void *ptr)
 {
-  Atom *atom = fsptr->atom;
+  FixFilterCorotate *ffptr = (FixFilterCorotate *) ptr;
+  Atom *atom = ffptr->atom;
   double *rmass = atom->rmass;
   double *mass = atom->mass;
   int *mask = atom->mask;
   int *type = atom->type;
   int nlocal = atom->nlocal;
-  int nmass = fsptr->nmass;
+  int nmass = ffptr->nmass;
 
   tagint *buf = (tagint *) cbuf;
   int m,n;
@@ -1332,10 +1326,10 @@
       if (nmass) {
         if (rmass) massone = rmass[m];
         else massone = mass[type[m]];
-        buf[i+4] = fsptr->masscheck(massone);
+        buf[i+4] = ffptr->masscheck(massone);
       }
       if (buf[i+5] == 0) {
-        n = fsptr->bondtype_findset(m,buf[i],buf[i+1],0);
+        n = ffptr->bondtype_findset(m,buf[i],buf[i+1],0);
         if (n) buf[i+5] = n;
       }
     }
@@ -1347,12 +1341,13 @@
  *  if I own partner, fill in nshake value
  * ------------------------------------------------------------------------- */
 
-void FixFilterCorotate::ring_nshake(int ndatum, char *cbuf)
+void FixFilterCorotate::ring_nshake(int ndatum, char *cbuf, void *ptr)
 {
-  Atom *atom = fsptr->atom;
+  FixFilterCorotate *ffptr = (FixFilterCorotate *) ptr;
+  Atom *atom = ffptr->atom;
   int nlocal = atom->nlocal;
 
-  int *nshake = fsptr->nshake;
+  int *nshake = ffptr->nshake;
 
   tagint *buf = (tagint *) cbuf;
   int m;
@@ -1368,14 +1363,15 @@
  *  if I own partner, fill in nshake value
  * ------------------------------------------------------------------------- */
 
-void FixFilterCorotate::ring_shake(int ndatum, char *cbuf)
+void FixFilterCorotate::ring_shake(int ndatum, char *cbuf, void *ptr)
 {
-  Atom *atom = fsptr->atom;
+  FixFilterCorotate *ffptr = (FixFilterCorotate *) ptr;
+  Atom *atom = ffptr->atom;
   int nlocal = atom->nlocal;
 
-  int *shake_flag = fsptr->shake_flag;
-  tagint **shake_atom = fsptr->shake_atom;
-  int **shake_type = fsptr->shake_type;
+  int *shake_flag = ffptr->shake_flag;
+  tagint **shake_atom = ffptr->shake_atom;
+  int **shake_type = ffptr->shake_type;
 
   tagint *buf = (tagint *) cbuf;
   int m;
diff -Naur lammps-19May17/src/USER-MISC/fix_filter_corotate.h lammps-20Jun17/src/USER-MISC/fix_filter_corotate.h
--- lammps-19May17/src/USER-MISC/fix_filter_corotate.h	2017-03-17 11:19:47.000000000 -0600
+++ lammps-20Jun17/src/USER-MISC/fix_filter_corotate.h	2017-06-15 11:13:46.229555000 -0600
@@ -120,13 +120,11 @@
     int bondtype_findset(int, tagint, tagint, int);
     int angletype_findset(int, tagint, tagint, int);
 
-    // static variable for ring communication callback to access class data
     // callback functions for ring communication
 
-    static FixFilterCorotate *fsptr;
-    static void ring_bonds(int, char *);
-    static void ring_nshake(int, char *);
-    static void ring_shake(int, char *);
+    static void ring_bonds(int, char *, void *);
+    static void ring_nshake(int, char *, void *);
+    static void ring_shake(int, char *, void *);
 
     int sgn(double val) {
       return (0 < val) - (val < 0);
diff -Naur lammps-19May17/src/USER-MISC/fix_grem.cpp lammps-20Jun17/src/USER-MISC/fix_grem.cpp
--- lammps-19May17/src/USER-MISC/fix_grem.cpp	2016-11-30 14:03:35.000000000 -0700
+++ lammps-20Jun17/src/USER-MISC/fix_grem.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -50,11 +50,8 @@
   if (narg < 7) error->all(FLERR,"Illegal fix grem command");
 
   scalar_flag = 1;
-  vector_flag = 1;
-  size_vector = 3;
+  extscalar = 0;
   global_freq = 1;
-  extscalar = 1;
-  extvector = 1;
 
   scale_grem = 1.0;
 
@@ -282,6 +279,13 @@
   pe->addstep(update->ntimestep+1);
 }
 
+/* ---------------------------------------------------------------------- */
+
+double FixGrem::compute_scalar()
+{
+  return tbath / scale_grem;
+}
+
 /* ----------------------------------------------------------------------
    extract scale factor
 ------------------------------------------------------------------------- */
diff -Naur lammps-19May17/src/USER-MISC/fix_grem.h lammps-20Jun17/src/USER-MISC/fix_grem.h
--- lammps-19May17/src/USER-MISC/fix_grem.h	2017-03-07 09:48:20.000000000 -0700
+++ lammps-20Jun17/src/USER-MISC/fix_grem.h	2017-06-15 09:50:15.051966000 -0600
@@ -34,6 +34,7 @@
   void min_setup(int);
   void post_force(int);
   void *extract(const char *, int &);
+  double compute_scalar();
   double scale_grem,lambda,eta,h0;
   int pressflag;
 
diff -Naur lammps-19May17/src/USER-MISC/pair_cdeam.cpp lammps-20Jun17/src/USER-MISC/pair_cdeam.cpp
--- lammps-19May17/src/USER-MISC/pair_cdeam.cpp	2015-10-30 14:04:06.000000000 -0600
+++ lammps-20Jun17/src/USER-MISC/pair_cdeam.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -456,11 +456,11 @@
 {
         if(comm->me == 0) {
                 // Open potential file
-                FILE *fp;
+                FILE *fptr;
                 char line[MAXLINE];
                 char nextline[MAXLINE];
-                fp = force->open_potential(filename);
-                if (fp == NULL) {
+                fptr = force->open_potential(filename);
+                if (fptr == NULL) {
                         char str[128];
                         sprintf(str,"Cannot open EAM potential file %s", filename);
                         error->one(FLERR,str);
@@ -468,7 +468,7 @@
 
                 // h coefficients are stored at the end of the file.
                 // Skip to last line of file.
-                while(fgets(nextline, MAXLINE, fp) != NULL) {
+                while(fgets(nextline, MAXLINE, fptr) != NULL) {
                         strcpy(line, nextline);
                 }
                 char* ptr = strtok(line, " \t\n\r\f");
@@ -483,7 +483,7 @@
                         error->one(FLERR,"Failed to read h(x) function coefficients from EAM file.");
 
                 // Close the potential file.
-                fclose(fp);
+                fclose(fptr);
         }
 
         MPI_Bcast(&nhcoeff, 1, MPI_INT, 0, world);
diff -Naur lammps-19May17/src/USER-MISC/pair_lj_sf.cpp lammps-20Jun17/src/USER-MISC/pair_lj_sf.cpp
--- lammps-19May17/src/USER-MISC/pair_lj_sf.cpp	2017-05-18 09:16:05.000000000 -0600
+++ lammps-20Jun17/src/USER-MISC/pair_lj_sf.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,355 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: Laurent Joly (U Lyon), ljoly.ulyon@gmail.com
-------------------------------------------------------------------------- */
-
-#include <math.h>
-#include <stdio.h>
-#include <stdlib.h>
-#include "pair_lj_sf.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "neigh_list.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-PairLJShiftedForce::PairLJShiftedForce(LAMMPS *lmp) : Pair(lmp)
-{
-  respa_enable = 0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLJShiftedForce::~PairLJShiftedForce()
-{
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(foffset);
-    memory->destroy(offset);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJShiftedForce::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double rsq,r2inv,r6inv,forcelj,factor_lj;
-  double r,t;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-        r2inv = 1.0/rsq;
-        r6inv = r2inv*r2inv*r2inv;
-        r = sqrt(rsq);
-        t = r/cut[itype][jtype];
-        forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]) -
-          t*foffset[itype][jtype];
-        fpair = factor_lj*forcelj*r2inv;
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-
-        if (eflag) {
-          evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) +
-            (t-1.0)*foffset[itype][jtype] - offset[itype][jtype];
-          evdwl *= factor_lj;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,0.0,fpair,delx,dely,delz);
-      }
-    }
-  }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLJShiftedForce::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
-  memory->create(cut,n+1,n+1,"pair:cut");
-  memory->create(epsilon,n+1,n+1,"pair:epsilon");
-  memory->create(sigma,n+1,n+1,"pair:sigma");
-  memory->create(lj1,n+1,n+1,"pair:lj1");
-  memory->create(lj2,n+1,n+1,"pair:lj2");
-  memory->create(lj3,n+1,n+1,"pair:lj3");
-  memory->create(lj4,n+1,n+1,"pair:lj4");
-  memory->create(foffset,n+1,n+1,"pair:foffset");
-  memory->create(offset,n+1,n+1,"pair:offset");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairLJShiftedForce::settings(int narg, char **arg)
-{
-  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
-
-  cut_global = force->numeric(FLERR,arg[0]);
-
-  if (cut_global <= 0.0)
-    error->all(FLERR,"Illegal pair_style command");
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i; j <= atom->ntypes; j++)
-        if (setflag[i][j]) cut[i][j] = cut_global;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJShiftedForce::coeff(int narg, char **arg)
-{
-  if (narg < 4 || narg > 5)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  int ilo,ihi,jlo,jhi;
-  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
-
-  double epsilon_one = force->numeric(FLERR,arg[2]);
-  double sigma_one = force->numeric(FLERR,arg[3]);
-
-  double cut_one = cut_global;
-  if (narg == 5) cut_one = force->numeric(FLERR,arg[4]);
-
-  if (cut_one <= 0.0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      epsilon[i][j] = epsilon_one;
-      sigma[i][j] = sigma_one;
-      cut[i][j] = cut_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJShiftedForce::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) {
-    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
-                               sigma[i][i],sigma[j][j]);
-    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
-    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
-  }
-
-  lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
-  lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
-  lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
-  lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
-
-  double ratio = sigma[i][j] / cut[i][j];
-  foffset[i][j] = 4.0 * epsilon[i][j] * (12.0 * pow(ratio,12.0) -
-                                         6.0 * pow(ratio,6.0));
-  offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
-
-  cut[j][i] = cut[i][j];
-  lj1[j][i] = lj1[i][j];
-  lj2[j][i] = lj2[i][j];
-  lj3[j][i] = lj3[i][j];
-  lj4[j][i] = lj4[i][j];
-  foffset[j][i] = foffset[i][j];
-  offset[j][i] = offset[i][j];
-
-  return cut[i][j];
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJShiftedForce::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-
-  int i,j;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
-      if (setflag[i][j]) {
-        fwrite(&epsilon[i][j],sizeof(double),1,fp);
-        fwrite(&sigma[i][j],sizeof(double),1,fp);
-        fwrite(&cut[i][j],sizeof(double),1,fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJShiftedForce::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-  allocate();
-
-  int i,j;
-  int me = comm->me;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
-      if (setflag[i][j]) {
-        if (me == 0) {
-          fread(&epsilon[i][j],sizeof(double),1,fp);
-          fread(&sigma[i][j],sizeof(double),1,fp);
-          fread(&cut[i][j],sizeof(double),1,fp);
-        }
-        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJShiftedForce::write_restart_settings(FILE *fp)
-{
-  fwrite(&cut_global,sizeof(double),1,fp);
-  fwrite(&offset_flag,sizeof(int),1,fp);
-  fwrite(&mix_flag,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJShiftedForce::read_restart_settings(FILE *fp)
-{
-  int me = comm->me;
-  if (me == 0) {
-    fread(&cut_global,sizeof(double),1,fp);
-    fread(&offset_flag,sizeof(int),1,fp);
-    fread(&mix_flag,sizeof(int),1,fp);
-  }
-  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJShiftedForce::single(int i, int j, int itype, int jtype, double rsq,
-                         double factor_coul, double factor_lj,
-                         double &fforce)
-{
-  double r2inv,r6inv,forcelj,philj,r,t;
-
-  r2inv = 1.0/rsq;
-  r6inv = r2inv*r2inv*r2inv;
-  r = sqrt(rsq);
-  t = r/cut[itype][jtype];
-  forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]) -
-    t*foffset[itype][jtype];
-  fforce = factor_lj*forcelj*r2inv;
-
-  philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) +
-    (t-1.0)*foffset[itype][jtype] - offset[itype][jtype];
-  return factor_lj*philj;
-}
diff -Naur lammps-19May17/src/USER-MISC/pair_lj_sf.h lammps-20Jun17/src/USER-MISC/pair_lj_sf.h
--- lammps-19May17/src/USER-MISC/pair_lj_sf.h	2014-10-21 11:09:24.000000000 -0600
+++ lammps-20Jun17/src/USER-MISC/pair_lj_sf.h	1969-12-31 17:00:00.000000000 -0700
@@ -1,53 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-
-PairStyle(lj/sf,PairLJShiftedForce)
-
-#else
-
-#ifndef LMP_PAIR_LJ_SF_H
-#define LMP_PAIR_LJ_SF_H
-
-#include "pair.h"
-
-namespace LAMMPS_NS {
-
-class PairLJShiftedForce : public Pair {
- public:
-  PairLJShiftedForce(class LAMMPS *);
-  virtual ~PairLJShiftedForce();
-  virtual void compute(int, int);
-  void settings(int, char **);
-  void coeff(int, char **);
-  double init_one(int, int);
-  void write_restart(FILE *);
-  void read_restart(FILE *);
-  void write_restart_settings(FILE *);
-  void read_restart_settings(FILE *);
-  double single(int, int, int, int, double, double, double, double &);
-
- protected:
-  double cut_global;
-  double **cut;
-  double **epsilon,**sigma;
-  double **lj1,**lj2,**lj3,**lj4,**foffset,**offset;
-
-  void allocate();
-};
-
-}
-
-#endif
-#endif
diff -Naur lammps-19May17/src/USER-NETCDF/README lammps-20Jun17/src/USER-NETCDF/README
--- lammps-19May17/src/USER-NETCDF/README	2017-04-22 18:22:38.000000000 -0600
+++ lammps-20Jun17/src/USER-NETCDF/README	2017-06-15 09:50:15.051966000 -0600
@@ -1,9 +1,9 @@
 USER-NETCDF
 ============
 
-This package provides the netcf and netcdf/mpiio dump styles.
-See the doc page for dump nc or dump nc/mpiio command for how to use them.
-Compiling these dump styles requires having the netCDF library installed
+This package provides the netcdf and netcdf/mpiio dump styles.
+See the doc page for dump netcdf or dump netcdf/mpiio command for how to use
+them. Compiling these dump styles requires having the netCDF library installed
 on your system. See lib/netcdf/README for additional details.
 
 PACKAGE DESCRIPTION
@@ -29,11 +29,11 @@
   a NetCDF reader that is not present in the standard distribution of AtomEye.
 
 The person who created these files is Lars Pastewka at
-Karlsruhe Institute of Technology (lars.pastewka@kit.edu).
+the University of Freiburg (lars.pastewka@imtek.uni-freiburg.de).
 Contact him directly if you have questions.
 
 Lars Pastewka
-Institute for Applied Materials (IAM)
-Karlsruhe Institute of Technology (KIT)
-Kaiserstrasse 12, 76131 Karlsruhe
-e-mail: lars.pastewka@kit.edu
+University of Freiburg
+Department of Microsystems Engineering
+Georges-Köhler-Allee 103, 79110 Freiburg, Germany
+e-mail: lars.pastewka@imtek.uni-freiburg.de
diff -Naur lammps-19May17/src/USER-NETCDF/dump_netcdf.cpp lammps-20Jun17/src/USER-NETCDF/dump_netcdf.cpp
--- lammps-19May17/src/USER-NETCDF/dump_netcdf.cpp	2017-04-22 18:22:38.000000000 -0600
+++ lammps-20Jun17/src/USER-NETCDF/dump_netcdf.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,25 +1,3 @@
-/* ======================================================================
-   LAMMPS NetCDF dump style
-   https://github.com/pastewka/lammps-netcdf
-   Lars Pastewka, lars.pastewka@kit.edu
-
-   Copyright (2011-2013) Fraunhofer IWM
-   Copyright (2014) Karlsruhe Institute of Technology
-
-   This program is free software: you can redistribute it and/or modify
-   it under the terms of the GNU General Public License as published by
-   the Free Software Foundation, either version 2 of the License, or
-   (at your option) any later version.
-
-   This program is distributed in the hope that it will be useful,
-   but WITHOUT ANY WARRANTY; without even the implied warranty of
-   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-   GNU General Public License for more details.
-
-   You should have received a copy of the GNU General Public License
-   along with this program.  If not, see <http://www.gnu.org/licenses/>.
-   ====================================================================== */
-
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
@@ -33,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Lars Pastewka (University of Freiburg)
+------------------------------------------------------------------------- */
+
 #if defined(LMP_HAS_NETCDF)
 
 #include <unistd.h>
@@ -55,11 +37,13 @@
 #include "universe.h"
 #include "variable.h"
 #include "force.h"
+#include "output.h"
+#include "thermo.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-enum{INT,DOUBLE};  // same as in dump_custom.cpp
+enum{INT,FLOAT,BIGINT}; // same as in thermo.cpp
 
 const char NC_FRAME_STR[]         = "frame";
 const char NC_SPATIAL_STR[]       = "spatial";
@@ -208,15 +192,15 @@
     perat[inc].field[idim] = i;
   }
 
-  n_perframe = 0;
-  perframe = NULL;
-
   n_buffer = 0;
   int_buffer = NULL;
   double_buffer = NULL;
 
   double_precision = false;
 
+  thermo = false;
+  thermovar = NULL;
+
   framei = 0;
 }
 
@@ -227,8 +211,7 @@
   closefile();
 
   delete [] perat;
-  if (n_perframe > 0)
-    delete [] perframe;
+  if (thermovar)  delete [] thermovar;
 
   if (int_buffer) memory->sfree(int_buffer);
   if (double_buffer) memory->sfree(double_buffer);
@@ -238,6 +221,11 @@
 
 void DumpNetCDF::openfile()
 {
+  if (thermo && !singlefile_opened) {
+    if (thermovar)  delete [] thermovar;
+    thermovar = new int[output->thermo->nfield];
+  }
+
   // now the computes and fixes have been initialized, so we can query
   // for the size of vector quantities
   for (int i = 0; i < n_perat; i++) {
@@ -289,30 +277,30 @@
       // dimensions
       NCERRX( nc_inq_dimid(ncid, NC_FRAME_STR, &frame_dim), NC_FRAME_STR );
       NCERRX( nc_inq_dimid(ncid, NC_SPATIAL_STR, &spatial_dim),
-	      NC_SPATIAL_STR );
+          NC_SPATIAL_STR );
       NCERRX( nc_inq_dimid(ncid, NC_VOIGT_STR, &Voigt_dim), NC_VOIGT_STR );
       NCERRX( nc_inq_dimid(ncid, NC_ATOM_STR, &atom_dim), NC_ATOM_STR );
       NCERRX( nc_inq_dimid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_dim),
-	      NC_CELL_SPATIAL_STR );
+          NC_CELL_SPATIAL_STR );
       NCERRX( nc_inq_dimid(ncid, NC_CELL_ANGULAR_STR, &cell_angular_dim),
-	      NC_CELL_ANGULAR_STR );
+          NC_CELL_ANGULAR_STR );
       NCERRX( nc_inq_dimid(ncid, NC_LABEL_STR, &label_dim), NC_LABEL_STR );
 
       // default variables
       NCERRX( nc_inq_varid(ncid, NC_SPATIAL_STR, &spatial_var),
-	      NC_SPATIAL_STR );
+          NC_SPATIAL_STR );
       NCERRX( nc_inq_varid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_var),
-	      NC_CELL_SPATIAL_STR);
+          NC_CELL_SPATIAL_STR);
       NCERRX( nc_inq_varid(ncid, NC_CELL_ANGULAR_STR, &cell_angular_var),
-	      NC_CELL_ANGULAR_STR);
+          NC_CELL_ANGULAR_STR);
 
       NCERRX( nc_inq_varid(ncid, NC_TIME_STR, &time_var), NC_TIME_STR );
       NCERRX( nc_inq_varid(ncid, NC_CELL_ORIGIN_STR, &cell_origin_var),
-	      NC_CELL_ORIGIN_STR );
+          NC_CELL_ORIGIN_STR );
       NCERRX( nc_inq_varid(ncid, NC_CELL_LENGTHS_STR, &cell_lengths_var),
-	      NC_CELL_LENGTHS_STR);
+          NC_CELL_LENGTHS_STR);
       NCERRX( nc_inq_varid(ncid, NC_CELL_ANGLES_STR, &cell_angles_var),
-	      NC_CELL_ANGLES_STR);
+          NC_CELL_ANGLES_STR);
 
       // variables specified in the input file
       for (int i = 0; i < n_perat; i++) {
@@ -334,9 +322,12 @@
       }
 
       // perframe variables
-      for (int i = 0; i < n_perframe; i++) {
-        NCERRX( nc_inq_varid(ncid, perframe[i].name, &perframe[i].var),
-                perframe[i].name );
+      if (thermo) {
+        Thermo *th = output->thermo;
+        for (int i = 0; i < th->nfield; i++) {
+          NCERRX( nc_inq_varid(ncid, th->keyword[i], &thermovar[i]),
+                  th->keyword[i] );
+        }
       }
 
       size_t nframes;
@@ -354,49 +345,49 @@
       if (singlefile_opened) return;
       singlefile_opened = 1;
 
-      NCERRX( nc_create(filename, NC_64BIT_OFFSET, &ncid),
-	      filename );
+      NCERRX( nc_create(filename, NC_64BIT_DATA, &ncid),
+          filename );
 
       // dimensions
       NCERRX( nc_def_dim(ncid, NC_FRAME_STR, NC_UNLIMITED, &frame_dim),
-	      NC_FRAME_STR );
+          NC_FRAME_STR );
       NCERRX( nc_def_dim(ncid, NC_SPATIAL_STR, 3, &spatial_dim),
-	      NC_SPATIAL_STR );
+          NC_SPATIAL_STR );
       NCERRX( nc_def_dim(ncid, NC_VOIGT_STR, 6, &Voigt_dim),
-	      NC_VOIGT_STR );
+          NC_VOIGT_STR );
       NCERRX( nc_def_dim(ncid, NC_ATOM_STR, ntotalgr, &atom_dim),
-	      NC_ATOM_STR );
+          NC_ATOM_STR );
       NCERRX( nc_def_dim(ncid, NC_CELL_SPATIAL_STR, 3, &cell_spatial_dim),
-	      NC_CELL_SPATIAL_STR );
+          NC_CELL_SPATIAL_STR );
       NCERRX( nc_def_dim(ncid, NC_CELL_ANGULAR_STR, 3, &cell_angular_dim),
-	      NC_CELL_ANGULAR_STR );
+          NC_CELL_ANGULAR_STR );
       NCERRX( nc_def_dim(ncid, NC_LABEL_STR, 10, &label_dim),
-	      NC_LABEL_STR );
+          NC_LABEL_STR );
 
       // default variables
       dims[0] = spatial_dim;
       NCERRX( nc_def_var(ncid, NC_SPATIAL_STR, NC_CHAR, 1, dims, &spatial_var),
-	      NC_SPATIAL_STR );
+          NC_SPATIAL_STR );
       NCERRX( nc_def_var(ncid, NC_CELL_SPATIAL_STR, NC_CHAR, 1, dims,
-			 &cell_spatial_var), NC_CELL_SPATIAL_STR );
+             &cell_spatial_var), NC_CELL_SPATIAL_STR );
       dims[0] = spatial_dim;
       dims[1] = label_dim;
       NCERRX( nc_def_var(ncid, NC_CELL_ANGULAR_STR, NC_CHAR, 2, dims,
-			 &cell_angular_var), NC_CELL_ANGULAR_STR );
+             &cell_angular_var), NC_CELL_ANGULAR_STR );
 
       dims[0] = frame_dim;
       NCERRX( nc_def_var(ncid, NC_TIME_STR, NC_DOUBLE, 1, dims, &time_var),
-	      NC_TIME_STR);
+          NC_TIME_STR);
       dims[0] = frame_dim;
       dims[1] = cell_spatial_dim;
       NCERRX( nc_def_var(ncid, NC_CELL_ORIGIN_STR, NC_DOUBLE, 2, dims,
-			 &cell_origin_var), NC_CELL_ORIGIN_STR );
+             &cell_origin_var), NC_CELL_ORIGIN_STR );
       NCERRX( nc_def_var(ncid, NC_CELL_LENGTHS_STR, NC_DOUBLE, 2, dims,
-			 &cell_lengths_var), NC_CELL_LENGTHS_STR );
+             &cell_lengths_var), NC_CELL_LENGTHS_STR );
       dims[0] = frame_dim;
       dims[1] = cell_angular_dim;
       NCERRX( nc_def_var(ncid, NC_CELL_ANGLES_STR, NC_DOUBLE, 2, dims,
-			 &cell_angles_var), NC_CELL_ANGLES_STR );
+             &cell_angles_var), NC_CELL_ANGLES_STR );
 
       // variables specified in the input file
       dims[0] = frame_dim;
@@ -423,17 +414,17 @@
             // this is a tensor in Voigt notation
             dims[2] = Voigt_dim;
             NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims+1,
-			       &perat[i].var), perat[i].name );
+                   &perat[i].var), perat[i].name );
           }
           else if (perat[i].dims == 3) {
             // this is a vector, we need to store x-, y- and z-coordinates
             dims[2] = spatial_dim;
             NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims+1,
-			       &perat[i].var), perat[i].name );
+                   &perat[i].var), perat[i].name );
           }
           else if (perat[i].dims == 1) {
             NCERRX( nc_def_var(ncid, perat[i].name, xtype, 1, dims+1,
-			       &perat[i].var), perat[i].name );
+                   &perat[i].var), perat[i].name );
           }
           else {
             char errstr[1024];
@@ -448,17 +439,17 @@
             // this is a tensor in Voigt notation
             dims[2] = Voigt_dim;
             NCERRX( nc_def_var(ncid, perat[i].name, xtype, 3, dims,
-			       &perat[i].var), perat[i].name );
+                   &perat[i].var), perat[i].name );
           }
           else if (perat[i].dims == 3) {
             // this is a vector, we need to store x-, y- and z-coordinates
             dims[2] = spatial_dim;
             NCERRX( nc_def_var(ncid, perat[i].name, xtype, 3, dims,
-			       &perat[i].var), perat[i].name );
+                   &perat[i].var), perat[i].name );
           }
           else if (perat[i].dims == 1) {
             NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims,
-			       &perat[i].var), perat[i].name );
+                   &perat[i].var), perat[i].name );
           }
           else {
             char errstr[1024];
@@ -471,14 +462,21 @@
       }
 
       // perframe variables
-      for (int i = 0; i < n_perframe; i++) {
-        if (perframe[i].type == THIS_IS_A_BIGINT) {
-          NCERRX( nc_def_var(ncid, perframe[i].name, NC_LONG, 1, dims,
-			     &perframe[i].var), perframe[i].name );
-        }
-        else {
-          NCERRX( nc_def_var(ncid, perframe[i].name, NC_DOUBLE, 1, dims,
-			     &perframe[i].var), perframe[i].name );
+      if (thermo) {
+        Thermo *th = output->thermo;
+        for (int i = 0; i < th->nfield; i++) {
+          if (th->vtype[i] == FLOAT) {
+            NCERRX( nc_def_var(ncid, th->keyword[i], NC_DOUBLE, 1, dims,
+                               &thermovar[i]), th->keyword[i] );
+          }
+          else if (th->vtype[i] == INT) {
+            NCERRX( nc_def_var(ncid, th->keyword[i], NC_INT, 1, dims,
+                               &thermovar[i]), th->keyword[i] );
+          }
+          else if (th->vtype[i] == BIGINT) {
+            NCERRX( nc_def_var(ncid, th->keyword[i], NC_LONG, 1, dims,
+                               &thermovar[i]), th->keyword[i] );
+          }
         }
       }
 
@@ -622,46 +620,30 @@
   start[0] = framei-1;
   start[1] = 0;
 
-  for (int i = 0; i < n_perframe; i++) {
-
-    if (perframe[i].type == THIS_IS_A_BIGINT) {
-      bigint data;
-      (this->*perframe[i].compute)((void*) &data);
-
-      if (filewriter)
+  if (thermo) {
+    Thermo *th = output->thermo;
+    for (int i = 0; i < th->nfield; i++) {
+      th->call_vfunc(i);
+      if (filewriter) {
+        if (th->vtype[i] == FLOAT) {
+          NCERRX( nc_put_var1_double(ncid, thermovar[i], start,
+                                     &th->dvalue),
+                  th->keyword[i] );
+        }
+        else if (th->vtype[i] == INT) {
+          NCERRX( nc_put_var1_int(ncid, thermovar[i], start, &th->ivalue),
+                  th->keyword[i] );
+        }
+        else if (th->vtype[i] == BIGINT) {
 #if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG)
-        NCERR( nc_put_var1_long(ncid, perframe[i].var, start, &data) );
+          NCERRX( nc_put_var1_long(ncid, thermovar[i], start, &th->bivalue),
+                  th->keyword[i] );
 #else
-        NCERR( nc_put_var1_int(ncid, perframe[i].var, start, &data) );
+          NCERRX( nc_put_var1_int(ncid, thermovar[i], start, &th->bivalue),
+                  th->keyword[i] );
 #endif
-    }
-    else {
-      double data;
-      int j = perframe[i].index;
-      int idim = perframe[i].dim;
-
-      if (perframe[i].type == THIS_IS_A_COMPUTE) {
-        if (idim >= 0) {
-          modify->compute[j]->compute_vector();
-          data = modify->compute[j]->vector[idim];
         }
-        else
-          data = modify->compute[j]->compute_scalar();
       }
-      else if (perframe[i].type == THIS_IS_A_FIX) {
-        if (idim >= 0) {
-          data = modify->fix[j]->compute_vector(idim);
-        }
-        else
-          data = modify->fix[j]->compute_scalar();
-      }
-      else if (perframe[i].type == THIS_IS_A_VARIABLE) {
-        j = input->variable->find(perframe[i].id);
-        data = input->variable->compute_equal(j);
-      }
-
-      if (filewriter)
-        NCERR( nc_put_var1_double(ncid, perframe[i].var, start, &data) );
     }
   }
 
@@ -908,126 +890,19 @@
     iarg++;
     return 2;
   }
-  else if (strcmp(arg[iarg],"global") == 0) {
-    // "perframe" quantities, i.e. not per-atom stuff
-
+  else if (strcmp(arg[iarg],"thermo") == 0) {
     iarg++;
-
-    n_perframe = narg-iarg;
-    perframe = new nc_perframe_t[n_perframe];
-
-    for (int i = 0; iarg < narg; iarg++, i++) {
-      int n;
-      char *suffix=NULL;
-
-      if (!strcmp(arg[iarg],"step")) {
-        perframe[i].type = THIS_IS_A_BIGINT;
-        perframe[i].compute = &DumpNetCDF::compute_step;
-        strcpy(perframe[i].name, arg[iarg]);
-      }
-      else if (!strcmp(arg[iarg],"elapsed")) {
-        perframe[i].type = THIS_IS_A_BIGINT;
-        perframe[i].compute = &DumpNetCDF::compute_elapsed;
-        strcpy(perframe[i].name, arg[iarg]);
-      }
-      else if (!strcmp(arg[iarg],"elaplong")) {
-        perframe[i].type = THIS_IS_A_BIGINT;
-        perframe[i].compute = &DumpNetCDF::compute_elapsed_long;
-        strcpy(perframe[i].name, arg[iarg]);
-      }
-      else {
-
-        n = strlen(arg[iarg]);
-
-        if (n > 2) {
-          suffix = new char[n-1];
-          strcpy(suffix, arg[iarg]+2);
-        }
-        else {
-          char errstr[1024];
-          sprintf(errstr, "perframe quantity '%s' must thermo quantity or "
-                  "compute, fix or variable", arg[iarg]);
-          error->all(FLERR,errstr);
-        }
-
-        if (!strncmp(arg[iarg], "c_", 2)) {
-          int idim = -1;
-          char *ptr = strchr(suffix, '[');
-
-          if (ptr) {
-            if (suffix[strlen(suffix)-1] != ']')
-              error->all(FLERR,"Missing ']' in dump modify command");
-            *ptr = '\0';
-            idim = ptr[1] - '1';
-          }
-
-          n = modify->find_compute(suffix);
-          if (n < 0)
-            error->all(FLERR,"Could not find dump modify compute ID");
-          if (modify->compute[n]->peratom_flag != 0)
-            error->all(FLERR,"Dump modify compute ID computes per-atom info");
-          if (idim >= 0 && modify->compute[n]->vector_flag == 0)
-            error->all(FLERR,"Dump modify compute ID does not compute vector");
-          if (idim < 0 && modify->compute[n]->scalar_flag == 0)
-            error->all(FLERR,"Dump modify compute ID does not compute scalar");
-
-          perframe[i].type = THIS_IS_A_COMPUTE;
-          perframe[i].dim = idim;
-          perframe[i].index = n;
-          strcpy(perframe[i].name, arg[iarg]);
-        }
-        else if (!strncmp(arg[iarg], "f_", 2)) {
-          int idim = -1;
-          char *ptr = strchr(suffix, '[');
-
-          if (ptr) {
-            if (suffix[strlen(suffix)-1] != ']')
-              error->all(FLERR,"Missing ']' in dump modify command");
-            *ptr = '\0';
-            idim = ptr[1] - '1';
-          }
-
-          n = modify->find_fix(suffix);
-          if (n < 0)
-            error->all(FLERR,"Could not find dump modify fix ID");
-          if (modify->fix[n]->peratom_flag != 0)
-            error->all(FLERR,"Dump modify fix ID computes per-atom info");
-          if (idim >= 0 && modify->fix[n]->vector_flag == 0)
-            error->all(FLERR,"Dump modify fix ID does not compute vector");
-          if (idim < 0 && modify->fix[n]->scalar_flag == 0)
-            error->all(FLERR,"Dump modify fix ID does not compute vector");
-
-          perframe[i].type = THIS_IS_A_FIX;
-          perframe[i].dim = idim;
-          perframe[i].index = n;
-          strcpy(perframe[i].name, arg[iarg]);
-        }
-        else if (!strncmp(arg[iarg], "v_", 2)) {
-          n = input->variable->find(suffix);
-          if (n < 0)
-            error->all(FLERR,"Could not find dump modify variable ID");
-          if (!input->variable->equalstyle(n))
-            error->all(FLERR,"Dump modify variable must be of style equal");
-
-          perframe[i].type = THIS_IS_A_VARIABLE;
-          perframe[i].dim = 1;
-          perframe[i].index = n;
-          strcpy(perframe[i].name, arg[iarg]);
-          strcpy(perframe[i].id, suffix);
-        }
-        else {
-          char errstr[1024];
-          sprintf(errstr, "perframe quantity '%s' must be compute, fix or "
-                  "variable", arg[iarg]);
-          error->all(FLERR,errstr);
-        }
-
-        delete [] suffix;
-
-      }
+    if (iarg >= narg)
+      error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword.");
+    if (strcmp(arg[iarg],"yes") == 0) {
+      thermo = true;
     }
-
-    return narg;
+    else if (strcmp(arg[iarg],"no") == 0) {
+      thermo = false;
+    }
+    else error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword.");
+    iarg++;
+    return 2;
   } else return 0;
 }
 
@@ -1101,41 +976,14 @@
     char errstr[1024];
     if (descr) {
       sprintf(errstr, "NetCDF failed with error '%s' (while accessing '%s') "
-	      " in line %i of %s.", nc_strerror(err), descr, line, __FILE__);
+          " in line %i of %s.", nc_strerror(err), descr, line, __FILE__);
     }
     else {
       sprintf(errstr, "NetCDF failed with error '%s' in line %i of %s.",
-	      nc_strerror(err), line, __FILE__);
+          nc_strerror(err), line, __FILE__);
     }
     error->one(FLERR,errstr);
   }
 }
 
-/* ----------------------------------------------------------------------
-   one method for every keyword thermo can output
-   called by compute() or evaluate_keyword()
-   compute will have already been called
-   set ivalue/dvalue/bivalue if value is int/double/bigint
-   customize a new keyword by adding a method
-------------------------------------------------------------------------- */
-
-void DumpNetCDF::compute_step(void *r)
-{
-  *((bigint *) r) = update->ntimestep;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void DumpNetCDF::compute_elapsed(void *r)
-{
-  *((bigint *) r) = update->ntimestep - update->firststep;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void DumpNetCDF::compute_elapsed_long(void *r)
-{
-  *((bigint *) r) = update->ntimestep - update->beginstep;
-}
-
 #endif /* defined(LMP_HAS_NETCDF) */
diff -Naur lammps-19May17/src/USER-NETCDF/dump_netcdf.h lammps-20Jun17/src/USER-NETCDF/dump_netcdf.h
--- lammps-19May17/src/USER-NETCDF/dump_netcdf.h	2017-04-22 18:22:38.000000000 -0600
+++ lammps-20Jun17/src/USER-NETCDF/dump_netcdf.h	2017-06-15 09:50:15.051966000 -0600
@@ -1,25 +1,3 @@
-/* ======================================================================
-   LAMMPS NetCDF dump style
-   https://github.com/pastewka/lammps-netcdf
-   Lars Pastewka, lars.pastewka@kit.edu
-
-   Copyright (2011-2013) Fraunhofer IWM
-   Copyright (2014) Karlsruhe Institute of Technology
-
-   This program is free software: you can redistribute it and/or modify
-   it under the terms of the GNU General Public License as published by
-   the Free Software Foundation, either version 2 of the License, or
-   (at your option) any later version.
-
-   This program is distributed in the hope that it will be useful,
-   but WITHOUT ANY WARRANTY; without even the implied warranty of
-   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-   GNU General Public License for more details.
-
-   You should have received a copy of the GNU General Public License
-   along with this program.  If not, see <http://www.gnu.org/licenses/>.
-   ====================================================================== */
-
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
@@ -33,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Lars Pastewka (University of Freiburg)
+------------------------------------------------------------------------- */
+
 #if defined(LMP_HAS_NETCDF)
 
 #ifdef DUMP_CLASS
@@ -69,22 +51,6 @@
     int ndumped;                  // number of enties written for this prop.
   };
 
-  typedef void (DumpNetCDF::*funcptr_t)(void *);
-
-  // per-frame quantities (variables, fixes or computes)
-  struct nc_perframe_t {
-    char name[NC_FIELD_NAME_MAX]; // field name
-    int var;                      // NetCDF variable
-    int type;                     // variable, fix, compute or callback
-    int index;                    // index in fix/compute list
-    funcptr_t compute;            // compute function
-    int dim;                      // dimension
-    char id[NC_FIELD_NAME_MAX];   // variable id
-
-    bigint bigint_data;           // actual data
-    double double_data;           // actual data
-  };
-
   int framei;                  // current frame index
   int blocki;                  // current block index
   int ndata;                   // number of data blocks to expect
@@ -94,10 +60,10 @@
   int n_perat;                 // # of netcdf per-atom properties
   nc_perat_t *perat;           // per-atom properties
 
-  int n_perframe;              // # of global netcdf (not per-atom) fix props
-  nc_perframe_t *perframe;     // global properties
+  int *thermovar;              // NetCDF variables for thermo output
 
   bool double_precision;       // write everything as double precision
+  bool thermo;                 // write thermo output to netcdf file
 
   bigint n_buffer;             // size of buffer
   int *int_buffer;             // buffer for passing data to netcdf
@@ -131,10 +97,6 @@
   virtual int modify_param(int, char **);
 
   void ncerr(int, const char *, int);
-
-  void compute_step(void *);
-  void compute_elapsed(void *);
-  void compute_elapsed_long(void *);
 };
 
 }
diff -Naur lammps-19May17/src/USER-NETCDF/dump_netcdf_mpiio.cpp lammps-20Jun17/src/USER-NETCDF/dump_netcdf_mpiio.cpp
--- lammps-19May17/src/USER-NETCDF/dump_netcdf_mpiio.cpp	2017-04-22 18:22:38.000000000 -0600
+++ lammps-20Jun17/src/USER-NETCDF/dump_netcdf_mpiio.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -1,25 +1,3 @@
-/* ======================================================================
-   LAMMPS NetCDF dump style
-   https://github.com/pastewka/lammps-netcdf
-   Lars Pastewka, lars.pastewka@kit.edu
-
-   Copyright (2011-2013) Fraunhofer IWM
-   Copyright (2014) Karlsruhe Institute of Technology
-
-   This program is free software: you can redistribute it and/or modify
-   it under the terms of the GNU General Public License as published by
-   the Free Software Foundation, either version 2 of the License, or
-   (at your option) any later version.
-
-   This program is distributed in the hope that it will be useful,
-   but WITHOUT ANY WARRANTY; without even the implied warranty of
-   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-   GNU General Public License for more details.
-
-   You should have received a copy of the GNU General Public License
-   along with this program.  If not, see <http://www.gnu.org/licenses/>.
-   ====================================================================== */
-
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
@@ -33,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Lars Pastewka (University of Freiburg)
+------------------------------------------------------------------------- */
+
 #if defined(LMP_HAS_PNETCDF)
 
 #include <unistd.h>
@@ -55,11 +37,13 @@
 #include "universe.h"
 #include "variable.h"
 #include "force.h"
+#include "output.h"
+#include "thermo.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-enum{INT,DOUBLE};  // same as in dump_custom.cpp
+enum{INT,FLOAT,BIGINT}; // same as in thermo.cpp
 
 const char NC_FRAME_STR[]         = "frame";
 const char NC_SPATIAL_STR[]       = "spatial";
@@ -201,15 +185,15 @@
     perat[inc].field[idim] = i;
   }
 
-  n_perframe = 0;
-  perframe = NULL;
-
   n_buffer = 0;
   int_buffer = NULL;
   double_buffer = NULL;
 
   double_precision = false;
 
+  thermo = false;
+  thermovar = NULL;
+
   framei = 0;
 }
 
@@ -220,8 +204,7 @@
   closefile();
 
   delete [] perat;
-  if (n_perframe > 0)
-    delete [] perframe;
+  if (thermovar)  delete [] thermovar;
 
   if (int_buffer) memory->sfree(int_buffer);
   if (double_buffer) memory->sfree(double_buffer);
@@ -231,6 +214,11 @@
 
 void DumpNetCDFMPIIO::openfile()
 {
+  if (thermo && !singlefile_opened) {
+    if (thermovar)  delete [] thermovar;
+    thermovar = new int[output->thermo->nfield];
+  }
+
   // now the computes and fixes have been initialized, so we can query
   // for the size of vector quantities
   for (int i = 0; i < n_perat; i++) {
@@ -330,9 +318,12 @@
     }
 
     // perframe variables
-    for (int i = 0; i < n_perframe; i++) {
-      NCERRX( ncmpi_inq_varid(ncid, perframe[i].name, &perframe[i].var),
-              perframe[i].name );
+    if (thermo) {
+      Thermo *th = output->thermo;
+      for (int i = 0; i < th->nfield; i++) {
+        NCERRX( ncmpi_inq_varid(ncid, th->keyword[i], &thermovar[i]),
+                th->keyword[i] );
+      }
     }
 
     MPI_Offset nframes;
@@ -350,7 +341,7 @@
     if (singlefile_opened) return;
     singlefile_opened = 1;
 
-    NCERRX( ncmpi_create(MPI_COMM_WORLD, filename, NC_64BIT_OFFSET,
+    NCERRX( ncmpi_create(MPI_COMM_WORLD, filename, NC_64BIT_DATA,
                          MPI_INFO_NULL, &ncid), filename );
 
     // dimensions
@@ -439,14 +430,21 @@
     }
 
     // perframe variables
-    for (int i = 0; i < n_perframe; i++) {
-      if (perframe[i].type == THIS_IS_A_BIGINT) {
-        NCERRX( ncmpi_def_var(ncid, perframe[i].name, NC_INT, 1, dims,
-                              &perframe[i].var), perframe[i].name );
-      }
-      else {
-        NCERRX( ncmpi_def_var(ncid, perframe[i].name, NC_DOUBLE, 1, dims,
-                              &perframe[i].var), perframe[i].name );
+    if (thermo) {
+      Thermo *th = output->thermo;
+      for (int i = 0; i < th->nfield; i++) {
+        if (th->vtype[i] == FLOAT) {
+          NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_DOUBLE, 1, dims,
+                                &thermovar[i]), th->keyword[i] );
+        }
+        else if (th->vtype[i] == INT) {
+          NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_INT, 1, dims,
+                                &thermovar[i]), th->keyword[i] );
+        }
+        else if (th->vtype[i] == BIGINT) {
+          NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_LONG, 1, dims,
+                                &thermovar[i]), th->keyword[i] );
+        }
       }
     }
 
@@ -600,50 +598,34 @@
 
   NCERR( ncmpi_begin_indep_data(ncid) );
 
-  for (int i = 0; i < n_perframe; i++) {
-
-    if (perframe[i].type == THIS_IS_A_BIGINT) {
-      bigint data;
-      (this->*perframe[i].compute)((void*) &data);
-
-      if (filewriter)
+  if (thermo) {
+    Thermo *th = output->thermo;
+    for (int i = 0; i < th->nfield; i++) {
+      th->call_vfunc(i);
+      if (filewriter) {
+        if (th->vtype[i] == FLOAT) {
+          NCERRX( ncmpi_put_var1_double(ncid, thermovar[i], start,
+                                        &th->dvalue),
+                  th->keyword[i] );
+        }
+        else if (th->vtype[i] == INT) {
+          NCERRX( ncmpi_put_var1_int(ncid, thermovar[i], start, &th->ivalue),
+                  th->keyword[i] );
+        }
+        else if (th->vtype[i] == BIGINT) {
 #if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG)
-        NCERR( ncmpi_put_var1_long(ncid, perframe[i].var, start, &data) );
+          NCERRX( ncmpi_put_var1_long(ncid, thermovar[i], start, &th->bivalue),
+                  th->keyword[i] );
 #else
-        NCERR( ncmpi_put_var1_int(ncid, perframe[i].var, start, &data) );
+          NCERRX( ncmpi_put_var1_int(ncid, thermovar[i], start, &th->bivalue),
+                  th->keyword[i] );
 #endif
-    }
-    else {
-      double data;
-      int j = perframe[i].index;
-      int idim = perframe[i].dim;
-
-      if (perframe[i].type == THIS_IS_A_COMPUTE) {
-        if (idim >= 0) {
-          modify->compute[j]->compute_vector();
-          data = modify->compute[j]->vector[idim];
         }
-        else
-          data = modify->compute[j]->compute_scalar();
-      }
-      else if (perframe[i].type == THIS_IS_A_FIX) {
-        if (idim >= 0) {
-          data = modify->fix[j]->compute_vector(idim);
-        }
-        else
-          data = modify->fix[j]->compute_scalar();
-      }
-      else if (perframe[i].type == THIS_IS_A_VARIABLE) {
-        j = input->variable->find(perframe[i].id);
-        data = input->variable->compute_equal(j);
       }
-
-      if (filewriter)
-        NCERR( ncmpi_put_var1_double(ncid, perframe[i].var, start, &data) );
     }
   }
 
-  // write timestep header
+ // write timestep header
 
   write_time_and_cell();
 
@@ -903,126 +885,19 @@
     iarg++;
     return 2;
   }
-  else if (strcmp(arg[iarg],"global") == 0) {
-    // "perframe" quantities, i.e. not per-atom stuff
-
+  else if (strcmp(arg[iarg],"thermo") == 0) {
     iarg++;
-
-    n_perframe = narg-iarg;
-    perframe = new nc_perframe_t[n_perframe];
-
-    for (int i = 0; iarg < narg; iarg++, i++) {
-      int n;
-      char *suffix;
-
-      if (!strcmp(arg[iarg],"step")) {
-        perframe[i].type = THIS_IS_A_BIGINT;
-        perframe[i].compute = &DumpNetCDFMPIIO::compute_step;
-        strcpy(perframe[i].name, arg[iarg]);
-      }
-      else if (!strcmp(arg[iarg],"elapsed")) {
-        perframe[i].type = THIS_IS_A_BIGINT;
-        perframe[i].compute = &DumpNetCDFMPIIO::compute_elapsed;
-        strcpy(perframe[i].name, arg[iarg]);
-      }
-      else if (!strcmp(arg[iarg],"elaplong")) {
-        perframe[i].type = THIS_IS_A_BIGINT;
-        perframe[i].compute = &DumpNetCDFMPIIO::compute_elapsed_long;
-        strcpy(perframe[i].name, arg[iarg]);
-      }
-      else {
-
-        n = strlen(arg[iarg]);
-
-        if (n > 2) {
-          suffix = new char[n-1];
-          strcpy(suffix, arg[iarg]+2);
-        }
-        else {
-          char errstr[1024];
-          sprintf(errstr, "perframe quantity '%s' must thermo quantity or "
-                  "compute, fix or variable", arg[iarg]);
-          error->all(FLERR,errstr);
-        }
-
-        if (!strncmp(arg[iarg], "c_", 2)) {
-          int idim = -1;
-          char *ptr = strchr(suffix, '[');
-
-          if (ptr) {
-            if (suffix[strlen(suffix)-1] != ']')
-              error->all(FLERR,"Missing ']' in dump modify command");
-            *ptr = '\0';
-            idim = ptr[1] - '1';
-          }
-
-          n = modify->find_compute(suffix);
-          if (n < 0)
-            error->all(FLERR,"Could not find dump modify compute ID");
-          if (modify->compute[n]->peratom_flag != 0)
-            error->all(FLERR,"Dump modify compute ID computes per-atom info");
-          if (idim >= 0 && modify->compute[n]->vector_flag == 0)
-            error->all(FLERR,"Dump modify compute ID does not compute vector");
-          if (idim < 0 && modify->compute[n]->scalar_flag == 0)
-            error->all(FLERR,"Dump modify compute ID does not compute scalar");
-
-          perframe[i].type = THIS_IS_A_COMPUTE;
-          perframe[i].dim = idim;
-          perframe[i].index = n;
-          strcpy(perframe[i].name, arg[iarg]);
-        }
-        else if (!strncmp(arg[iarg], "f_", 2)) {
-          int idim = -1;
-          char *ptr = strchr(suffix, '[');
-
-          if (ptr) {
-            if (suffix[strlen(suffix)-1] != ']')
-              error->all(FLERR,"Missing ']' in dump modify command");
-            *ptr = '\0';
-            idim = ptr[1] - '1';
-          }
-
-          n = modify->find_fix(suffix);
-          if (n < 0)
-            error->all(FLERR,"Could not find dump modify fix ID");
-          if (modify->fix[n]->peratom_flag != 0)
-            error->all(FLERR,"Dump modify fix ID computes per-atom info");
-          if (idim >= 0 && modify->fix[n]->vector_flag == 0)
-            error->all(FLERR,"Dump modify fix ID does not compute vector");
-          if (idim < 0 && modify->fix[n]->scalar_flag == 0)
-            error->all(FLERR,"Dump modify fix ID does not compute vector");
-
-          perframe[i].type = THIS_IS_A_FIX;
-          perframe[i].dim = idim;
-          perframe[i].index = n;
-          strcpy(perframe[i].name, arg[iarg]);
-        }
-        else if (!strncmp(arg[iarg], "v_", 2)) {
-          n = input->variable->find(suffix);
-          if (n < 0)
-            error->all(FLERR,"Could not find dump modify variable ID");
-          if (!input->variable->equalstyle(n))
-            error->all(FLERR,"Dump modify variable must be of style equal");
-
-          perframe[i].type = THIS_IS_A_VARIABLE;
-          perframe[i].dim = 1;
-          perframe[i].index = n;
-          strcpy(perframe[i].name, arg[iarg]);
-          strcpy(perframe[i].id, suffix);
-        }
-        else {
-          char errstr[1024];
-          sprintf(errstr, "perframe quantity '%s' must be compute, fix or "
-                  "variable", arg[iarg]);
-          error->all(FLERR,errstr);
-        }
-
-        delete [] suffix;
-
-      }
+    if (iarg >= narg)
+      error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword.");
+    if (strcmp(arg[iarg],"yes") == 0) {
+      thermo = true;
     }
-
-    return narg;
+    else if (strcmp(arg[iarg],"no") == 0) {
+      thermo = false;
+    }
+    else error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword.");
+    iarg++;
+    return 2;
   } else return 0;
 }
 
@@ -1044,31 +919,4 @@
   }
 }
 
-/* ----------------------------------------------------------------------
-   one method for every keyword thermo can output
-   called by compute() or evaluate_keyword()
-   compute will have already been called
-   set ivalue/dvalue/bivalue if value is int/double/bigint
-   customize a new keyword by adding a method
-------------------------------------------------------------------------- */
-
-void DumpNetCDFMPIIO::compute_step(void *r)
-{
-  *((bigint *) r) = update->ntimestep;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void DumpNetCDFMPIIO::compute_elapsed(void *r)
-{
-  *((bigint *) r) = update->ntimestep - update->firststep;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void DumpNetCDFMPIIO::compute_elapsed_long(void *r)
-{
-  *((bigint *) r) = update->ntimestep - update->beginstep;
-}
-
 #endif /* defined(LMP_HAS_PNETCDF) */
diff -Naur lammps-19May17/src/USER-NETCDF/dump_netcdf_mpiio.h lammps-20Jun17/src/USER-NETCDF/dump_netcdf_mpiio.h
--- lammps-19May17/src/USER-NETCDF/dump_netcdf_mpiio.h	2017-04-22 18:22:38.000000000 -0600
+++ lammps-20Jun17/src/USER-NETCDF/dump_netcdf_mpiio.h	2017-06-15 09:50:15.051966000 -0600
@@ -1,25 +1,3 @@
-/* ======================================================================
-   LAMMPS NetCDF dump style
-   https://github.com/pastewka/lammps-netcdf
-   Lars Pastewka, lars.pastewka@kit.edu
-
-   Copyright (2011-2013) Fraunhofer IWM
-   Copyright (2014) Karlsruhe Institute of Technology
-
-   This program is free software: you can redistribute it and/or modify
-   it under the terms of the GNU General Public License as published by
-   the Free Software Foundation, either version 2 of the License, or
-   (at your option) any later version.
-
-   This program is distributed in the hope that it will be useful,
-   but WITHOUT ANY WARRANTY; without even the implied warranty of
-   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-   GNU General Public License for more details.
-
-   You should have received a copy of the GNU General Public License
-   along with this program.  If not, see <http://www.gnu.org/licenses/>.
-   ====================================================================== */
-
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
@@ -33,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Lars Pastewka (University of Freiburg)
+------------------------------------------------------------------------- */
+
 #if defined(LMP_HAS_PNETCDF)
 
 #ifdef DUMP_CLASS
@@ -66,21 +48,7 @@
     int var;                            // NetCDF variable
   };
 
-  typedef void (DumpNCMPIIO::*funcptr_t)(void *);
-
-  // per-frame quantities (variables, fixes or computes)
-  struct nc_perframe_t {
-    char name[NC_MPIIO_FIELD_NAME_MAX]; // field name
-    int var;                            // NetCDF variable
-    int type;                           // variable, fix, compute or callback
-    int index;                          // index in fix/compute list
-    funcptr_t compute;                  // compute function
-    int dim;                            // dimension
-    char id[NC_MPIIO_FIELD_NAME_MAX];   // variable id
-
-    bigint bigint_data;                 // actual data
-    double double_data;                 // actual data
-  };
+  typedef void (DumpNetCDFMPIIO::*funcptr_t)(void *);
 
   int framei;                           // current frame index
   int blocki;                           // current block index
@@ -91,10 +59,10 @@
   int n_perat;                          // # of netcdf per-atom properties
   nc_perat_t *perat;                    // per-atom properties
 
-  int n_perframe;                       // # of global netcdf (not per-atom) fix props
-  nc_perframe_t *perframe;              // global properties
+  int *thermovar;                       // NetCDF variables for thermo output
 
   bool double_precision;                // write everything as double precision
+  bool thermo;                          // write thermo output to netcdf file
 
   bigint n_buffer;                      // size of buffer
   int *int_buffer;                      // buffer for passing data to netcdf
@@ -128,10 +96,6 @@
   virtual int modify_param(int, char **);
 
   void ncerr(int, const char *, int);
-
-  void compute_step(void *);
-  void compute_elapsed(void *);
-  void compute_elapsed_long(void *);
 };
 
 }
diff -Naur lammps-19May17/src/USER-OMP/angle_dipole_omp.cpp lammps-20Jun17/src/USER-OMP/angle_dipole_omp.cpp
--- lammps-19May17/src/USER-OMP/angle_dipole_omp.cpp	2015-12-10 09:55:37.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/angle_dipole_omp.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -122,14 +122,14 @@
     delTx = tangle * (dely*mu[iDip][2] - delz*mu[iDip][1]);
     delTy = tangle * (delz*mu[iDip][0] - delx*mu[iDip][2]);
     delTz = tangle * (delx*mu[iDip][1] - dely*mu[iDip][0]);
-    
+
     torque[iDip][0] += delTx;
     torque[iDip][1] += delTy;
     torque[iDip][2] += delTz;
 	
     // Force couple that counterbalances dipolar torque
     fx = dely*delTz - delz*delTy; // direction (fi): - r x (-T)
-    fy = delz*delTx - delx*delTz; 
+    fy = delz*delTx - delx*delTz;
     fz = delx*delTy - dely*delTx;
 
     fmod = sqrt(delTx*delTx + delTy*delTy + delTz*delTz) / r; // magnitude
@@ -142,11 +142,11 @@
     fj[0] = -fi[0];
     fj[1] = -fi[1];
     fj[2] = -fi[2];
-    
+
     f[iDip][0] += fj[0];
     f[iDip][1] += fj[1];
     f[iDip][2] += fj[2];
-    
+
     f[iRef][0] += fi[0];
     f[iRef][1] += fi[1];
     f[iRef][2] += fi[2];
diff -Naur lammps-19May17/src/USER-OMP/fix_nve_sphere_omp.cpp lammps-20Jun17/src/USER-OMP/fix_nve_sphere_omp.cpp
--- lammps-19May17/src/USER-OMP/fix_nve_sphere_omp.cpp	2016-07-27 08:04:56.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/fix_nve_sphere_omp.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -110,18 +110,18 @@
         matrix Q, Q_temp, R;
 
         if (mask[i] & groupbit && mu[i][3] > 0.0) {
-          
+
           // Construct Q from dipole:
           // Q is the rotation matrix from space frame to body frame
           // i.e. v_b = Q.v_s
-          
+
           // Define mu to lie along the z axis in the body frame
           // We take the unit dipole to avoid getting a scaling matrix
           const double inv_len_mu = 1.0/mu[i][3];
           a[0] = mu[i][0]*inv_len_mu;
           a[1] = mu[i][1]*inv_len_mu;
           a[2] = mu[i][2]*inv_len_mu;
-          
+
           // v = a x [0 0 1] - cross product of mu in space and body frames
           // s = |v|
           // c = a.[0 0 1] = a[2]
@@ -130,11 +130,11 @@
           //       -v[1]  v[0]  0    ]
           // then
           // Q = I + vx + vx^2 * (1-c)/s^2
-          
+
           const double s2 = a[0]*a[0] + a[1]*a[1];
           if (s2 != 0.0){ // i.e. the vectors are not parallel
             const double scale = (1.0 - a[2])/s2;
-            
+
             Q[0][0] = 1.0 - scale*a[0]*a[0]; Q[0][1] = -scale*a[0]*a[1];      Q[0][2] = -a[0];
             Q[1][0] = -scale*a[0]*a[1];      Q[1][1] = 1.0 - scale*a[1]*a[1]; Q[1][2] = -a[1];
             Q[2][0] = a[0];                  Q[2][1] = a[1];                  Q[2][2] = 1.0 - scale*(a[0]*a[0] + a[1]*a[1]);
@@ -143,62 +143,62 @@
             Q[1][0] = 0.0;       Q[1][1] = 1.0/a[2];  Q[1][2] = 0.0;
             Q[2][0] = 0.0;       Q[2][1] = 0.0;       Q[2][2] = 1.0/a[2];
           }
-          
+
           // Local copy of this particle's angular velocity (in space frame)
           w[0] = omega[i][0]; w[1] = omega[i][1]; w[2] = omega[i][2];
-          
+
           // Transform omega into body frame: w_temp= Q.w
           matvec(Q,w,w_temp);
-          
+
           // Construct rotation R1
           BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]);
-          
+
           // Apply R1 to w: w = R.w_temp
           matvec(R,w_temp,w);
-          
+
           // Apply R1 to Q: Q_temp = R^T.Q
           transpose_times3(R,Q,Q_temp);
-          
+
           // Construct rotation R2
           BuildRyMatrix(R, dtf/force->ftm2v*w[1]);
-          
+
           // Apply R2 to w: w_temp = R.w
           matvec(R,w,w_temp);
-          
+
           // Apply R2 to Q: Q = R^T.Q_temp
           transpose_times3(R,Q_temp,Q);
-          
+
           // Construct rotation R3
           BuildRzMatrix(R, 2.0*dtf/force->ftm2v*w_temp[2]);
-          
+
           // Apply R3 to w: w = R.w_temp
           matvec(R,w_temp,w);
-          
+
           // Apply R3 to Q: Q_temp = R^T.Q
           transpose_times3(R,Q,Q_temp);
-          
+
           // Construct rotation R4
           BuildRyMatrix(R, dtf/force->ftm2v*w[1]);
-          
+
           // Apply R4 to w: w_temp = R.w
           matvec(R,w,w_temp);
-          
+
           // Apply R4 to Q: Q = R^T.Q_temp
           transpose_times3(R,Q_temp,Q);
-          
+
           // Construct rotation R5
           BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]);
-          
+
           // Apply R5 to w: w = R.w_temp
           matvec(R,w_temp,w);
-          
+
           // Apply R5 to Q: Q_temp = R^T.Q
           transpose_times3(R,Q,Q_temp);
-          
+
           // Transform w back into space frame w_temp = Q^T.w
           transpose_matvec(Q_temp,w,w_temp);
           omega[i][0] = w_temp[0]; omega[i][1] = w_temp[1]; omega[i][2] = w_temp[2];
-          
+
           // Set dipole according to updated Q: mu = Q^T.[0 0 1] * |mu|
           mu[i][0] = Q_temp[2][0] * mu[i][3];
           mu[i][1] = Q_temp[2][1] * mu[i][3];
diff -Naur lammps-19May17/src/USER-OMP/fix_qeq_reax_omp.cpp lammps-20Jun17/src/USER-OMP/fix_qeq_reax_omp.cpp
--- lammps-19May17/src/USER-OMP/fix_qeq_reax_omp.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/fix_qeq_reax_omp.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,1161 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Hasan Metin Aktulga, Purdue University
+   (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
+
+     Hybrid and sub-group capabilities: Ray Shan (Sandia)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "fix_qeq_reax_omp.h"
+#include "pair_reaxc_omp.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "force.h"
+#include "group.h"
+#include "pair.h"
+#include "respa.h"
+#include "memory.h"
+#include "citeme.h"
+#include "error.h"
+#include "reaxc_defs.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+#define EV_TO_KCAL_PER_MOL 14.4
+//#define DANGER_ZONE     0.95
+//#define LOOSE_ZONE      0.7
+#define SQR(x) ((x)*(x))
+#define CUBE(x) ((x)*(x)*(x))
+#define MIN_NBRS 100
+
+/* ---------------------------------------------------------------------- */
+
+FixQEqReaxOMP::FixQEqReaxOMP(LAMMPS *lmp, int narg, char **arg) :
+  FixQEqReax(lmp, narg, arg)
+{
+  if (narg<8 || narg>9) error->all(FLERR,"Illegal fix qeq/reax/omp command");
+
+  b_temp = NULL;
+
+  // ASPC: Kolafa, J. Comp. Chem., 25(3), 335 (2003)
+  do_aspc = 0;
+  aspc_order = 1;
+  // Must be consistent with nprev to store history: nprev = aspc_order + 2
+  aspc_order_max = nprev - 2;
+  aspc_omega = 0.0;
+  aspc_b = NULL;
+}
+
+FixQEqReaxOMP::~FixQEqReaxOMP()
+{
+  memory->destroy(b_temp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::post_constructor()
+{
+  pertype_parameters(pertype_option);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::allocate_storage()
+{
+  FixQEqReax::allocate_storage();
+
+  // dual CG support
+  int size = nmax;
+  if (dual_enabled) size*= 2;
+  memory->create(b_temp, comm->nthreads, size, "qeq/reax/omp:b_temp");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::deallocate_storage()
+{
+  memory->destroy(b_temp);
+
+  FixQEqReax::deallocate_storage();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::init()
+{
+  FixQEqReax::init();
+
+  // APSC setup
+  if (do_aspc) {
+    memory->create(aspc_b, aspc_order_max+2, "qeq/reax/aspc_b");
+
+    // Calculate damping factor
+    double o = double(aspc_order);
+    aspc_omega = (o+2.0) / (2*o+3.0);
+
+    // Calculate B coefficients
+    double c = (4.0 * o + 6.0) / (o + 3.0);
+    aspc_b[0] = c;
+
+    double n =  1.0;
+    double d =  4.0;
+    double s = -1.0;
+    double f =  2.0;
+
+    for (int i=1; i<aspc_order_max+2; i++) {
+      c*= (o + n) / (o + d);
+      aspc_b[i] = s * f * c;
+
+      s *= -1.0;
+      f += 1.0;
+      n -= 1.0;
+      d += 1.0;
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::compute_H()
+{
+  int inum, *ilist, *numneigh, **firstneigh;
+  double SMALL = 0.0001;
+
+  int *type = atom->type;
+  tagint * tag = atom->tag;
+  double **x = atom->x;
+  int *mask = atom->mask;
+
+  if (reaxc) {
+    inum = reaxc->list->inum;
+    ilist = reaxc->list->ilist;
+    numneigh = reaxc->list->numneigh;
+    firstneigh = reaxc->list->firstneigh;
+  } else {
+    inum = list->inum;
+    ilist = list->ilist;
+    numneigh = list->numneigh;
+    firstneigh = list->firstneigh;
+  }
+  int ai, num_nbrs;
+
+  // sumscan of the number of neighbors per atom to determine the offsets
+  // most likely, we are overallocating. desirable to work on this part
+  // to reduce the memory footprint of the far_nbrs list.
+
+  num_nbrs = 0;
+
+  for (int itr_i = 0; itr_i < inum; ++itr_i) {
+    ai = ilist[itr_i];
+    H.firstnbr[ai] = num_nbrs;
+    num_nbrs += numneigh[ai];
+  }
+
+  // fill in the H matrix
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared)
+#endif
+  {
+    int i, j, ii, jj, mfill, jnum, flag;
+    int *jlist;
+    double dx, dy, dz, r_sqr;
+
+    mfill = 0;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+    for (ii = 0; ii < inum; ii++) {
+      i = ilist[ii];
+      if (mask[i] & groupbit) {
+	jlist = firstneigh[i];
+	jnum = numneigh[i];
+	mfill = H.firstnbr[i];
+	
+	for (jj = 0; jj < jnum; jj++) {
+	  j = jlist[jj];
+	
+	  dx = x[j][0] - x[i][0];
+	  dy = x[j][1] - x[i][1];
+	  dz = x[j][2] - x[i][2];
+	  r_sqr = SQR(dx) + SQR(dy) + SQR(dz);
+	
+	  flag = 0;
+	  if (r_sqr <= SQR(swb)) {
+	    if (j < n) flag = 1;
+	    else if (tag[i] < tag[j]) flag = 1;
+	    else if (tag[i] == tag[j]) {
+	      if (dz > SMALL) flag = 1;
+	      else if (fabs(dz) < SMALL) {
+		if (dy > SMALL) flag = 1;
+		else if (fabs(dy) < SMALL && dx > SMALL) flag = 1;
+	      }
+	    }
+	  }
+	
+	  if (flag) {
+	    H.jlist[mfill] = j;
+	    H.val[mfill] = calculate_H( sqrt(r_sqr), shld[type[i]][type[j]] );
+	    mfill++;
+	  }
+	}
+	
+	H.numnbrs[i] = mfill - H.firstnbr[i];
+      }
+    }
+
+    if (mfill >= H.m) {
+      char str[128];
+      sprintf(str,"H matrix size has been exceeded: mfill=%d H.m=%d\n",
+	      mfill, H.m);
+      error->warning(FLERR,str);
+      error->all(FLERR,"Fix qeq/reax/omp has insufficient QEq matrix size");
+    }
+  } // omp
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::init_storage()
+{
+  int NN;
+
+  if (reaxc) NN = reaxc->list->inum + reaxc->list->gnum;
+  else NN = list->inum + list->gnum;
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static)
+#endif
+  for (int i = 0; i < NN; i++) {
+    Hdia_inv[i] = 1. / eta[atom->type[i]];
+    b_s[i] = -chi[atom->type[i]];
+    b_t[i] = -1.0;
+    b_prc[i] = 0;
+    b_prm[i] = 0;
+    s[i] = t[i] = 0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::pre_force(int vflag)
+{
+
+#ifdef OMP_TIMING
+  double endTimeBase, startTimeBase, funcstartTimeBase;
+  funcstartTimeBase = MPI_Wtime();
+#endif
+
+  double t_start, t_end;
+
+  if (update->ntimestep % nevery) return;
+  if (comm->me == 0) t_start = MPI_Wtime();
+
+  n = atom->nlocal;
+  N = atom->nlocal + atom->nghost;
+
+  // grow arrays if necessary
+  // need to be atom->nmax in length
+
+  if (atom->nmax > nmax) reallocate_storage();
+  if (n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE)
+    reallocate_matrix();
+
+#ifdef OMP_TIMING
+  startTimeBase = MPI_Wtime();
+#endif
+
+  init_matvec();
+
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTEINITMVINDEX] += (endTimeBase-startTimeBase);
+  startTimeBase = endTimeBase;
+#endif
+
+  if (dual_enabled) {
+    matvecs = dual_CG(b_s, b_t, s, t); // OMP_TIMING inside dual_CG
+  } else {
+    matvecs_s = CG(b_s, s);    	// CG on s - parallel
+
+#ifdef OMP_TIMING
+    endTimeBase = MPI_Wtime();
+    ompTimingData[COMPUTECG1INDEX] += (endTimeBase-startTimeBase);
+    ompTimingCount[COMPUTECG1INDEX]++;
+    ompTimingCGCount[COMPUTECG1INDEX]+= matvecs_s;
+    startTimeBase = endTimeBase;
+#endif
+
+    matvecs_t = CG(b_t, t); 	// CG on t - parallel
+
+#ifdef OMP_TIMING
+    endTimeBase = MPI_Wtime();
+    ompTimingData[COMPUTECG2INDEX] += (endTimeBase-startTimeBase);
+    ompTimingCount[COMPUTECG2INDEX]++;
+    ompTimingCGCount[COMPUTECG2INDEX]+= matvecs_t;
+    startTimeBase = endTimeBase;
+#endif
+
+  } // if (dual_enabled)
+
+#ifdef OMP_TIMING
+  startTimeBase = MPI_Wtime();
+#endif
+
+  calculate_Q();
+
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTECALCQINDEX] += (endTimeBase-startTimeBase);
+#endif
+
+  if (comm->me == 0) {
+    t_end = MPI_Wtime();
+    qeq_time = t_end - t_start;
+  }
+
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTEQEQINDEX] += (endTimeBase-funcstartTimeBase);
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::init_matvec()
+{
+#ifdef OMP_TIMING
+  long endTimeBase, startTimeBase;
+  startTimeBase = MPI_Wtime();
+#endif
+
+  /* fill-in H matrix */
+  compute_H();
+
+  int nn,i;
+  int *ilist;
+
+  if (reaxc) {
+    nn = reaxc->list->inum;
+    ilist = reaxc->list->ilist;
+  } else {
+    nn = list->inum;
+    ilist = list->ilist;
+  }
+
+  // Should really be more careful with initialization and first (aspc_order+2) MD steps
+  if (do_aspc) {
+
+    double m_aspc_omega = 1.0 - aspc_omega;
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(dynamic,50) private(i)
+#endif
+    for (int ii = 0; ii < nn; ++ii) {
+      i = ilist[ii];
+      if (atom->mask[i] & groupbit) {
+	
+	/* init pre-conditioner for H and init solution vectors */
+	Hdia_inv[i] = 1. / eta[ atom->type[i] ];
+	b_s[i]      = -chi[ atom->type[i] ];
+	b_t[i]      = -1.0;
+	
+	// Predictor Step
+	double tp = 0.0;
+	double sp = 0.0;
+	for (int j=0; j<aspc_order+2; j++) {
+	  tp+= aspc_b[j] * t_hist[i][j];
+	  sp+= aspc_b[j] * s_hist[i][j];
+	}
+
+	// Corrector Step
+	t[i] = aspc_omega * t_hist[i][0] + m_aspc_omega * tp;
+	s[i] = aspc_omega * s_hist[i][0] + m_aspc_omega * sp;
+      }
+    }
+
+  } else {
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(dynamic,50) private(i)
+#endif
+    for (int ii = 0; ii < nn; ++ii) {
+      i = ilist[ii];
+      if (atom->mask[i] & groupbit) {
+	
+	/* init pre-conditioner for H and init solution vectors */
+	Hdia_inv[i] = 1. / eta[ atom->type[i] ];
+	b_s[i]      = -chi[ atom->type[i] ];
+	b_t[i]      = -1.0;
+	
+	/* linear extrapolation for s & t from previous solutions */
+	//s[i] = 2 * s_hist[i][0] - s_hist[i][1];
+	//t[i] = 2 * t_hist[i][0] - t_hist[i][1];
+	
+	/* quadratic extrapolation for s & t from previous solutions */
+	//s[i] = s_hist[i][2] + 3 * ( s_hist[i][0] - s_hist[i][1] );
+	t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1] );
+	
+	/* cubic extrapolation for s & t from previous solutions */
+	s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]);
+	//t[i] = 4*(t_hist[i][0]+t_hist[i][2])-(6*t_hist[i][1]+t_hist[i][3]);
+      }
+    }
+  }
+
+  pack_flag = 2;
+  comm->forward_comm_fix(this); //Dist_vector( s );
+  pack_flag = 3;
+  comm->forward_comm_fix(this); //Dist_vector( t );
+
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTEMVCOMPINDEX] += (long) (endTimeBase-startTimeBase);
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixQEqReaxOMP::CG( double *b, double *x)
+{
+  int  i, ii, imax;
+  double alpha, beta, b_norm;
+  double sig_old, sig_new;
+
+  double my_buf[2], buf[2];
+
+  int nn, jj;
+  int *ilist;
+  if (reaxc) {
+    nn = reaxc->list->inum;
+    ilist = reaxc->list->ilist;
+  } else {
+    nn = list->inum;
+    ilist = list->ilist;
+  }
+
+  imax = 200;
+
+  pack_flag = 1;
+  sparse_matvec( &H, x, q );
+  comm->reverse_comm_fix( this); //Coll_Vector( q );
+
+  double tmp1, tmp2;
+  tmp1 = tmp2 = 0.0;
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(dynamic,50) private(i) reduction(+:tmp1,tmp2)
+#endif
+  for (jj = 0; jj < nn; ++jj) {
+    i = ilist[jj];
+    if (atom->mask[i] & groupbit) {
+      r[i] = b[i] - q[i];
+      d[i] = r[i] * Hdia_inv[i]; //pre-condition
+
+      tmp1 += b[i] * b[i];
+      tmp2 += r[i] * d[i];
+    }
+  }
+
+  my_buf[0] = tmp1;
+  my_buf[1] = tmp2;
+
+  MPI_Allreduce(&my_buf, &buf, 2, MPI_DOUBLE, MPI_SUM, world);
+
+  b_norm = sqrt(buf[0]);
+  sig_new = buf[1];
+
+  for (i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i) {
+    comm->forward_comm_fix(this); //Dist_vector( d );
+    sparse_matvec( &H, d, q );
+    comm->reverse_comm_fix(this); //Coll_vector( q );
+
+    tmp1 = 0.0;
+#if defined(_OPENMP)
+#pragma omp parallel
+#endif
+    {
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1)
+#endif
+      for (jj = 0; jj < nn; jj++) {
+        ii = ilist[jj];
+        if (atom->mask[ii] & groupbit) tmp1 += d[ii] * q[ii];
+      }
+
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp master
+#endif
+      {
+        MPI_Allreduce(&tmp1, &tmp2, 1, MPI_DOUBLE, MPI_SUM, world);
+	
+        alpha = sig_new / tmp2;
+        tmp1 = 0.0;
+      }
+
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1)
+#endif
+      for (jj = 0; jj < nn; jj++) {
+        ii = ilist[jj];
+        if (atom->mask[ii] & groupbit) {
+          x[ii] += alpha * d[ii];
+          r[ii] -= alpha * q[ii];
+	
+          // pre-conditioning
+          p[ii] = r[ii] * Hdia_inv[ii];
+          tmp1 += r[ii] * p[ii];
+        }
+      }
+    } // omp parallel
+
+    sig_old = sig_new;
+
+    MPI_Allreduce(&tmp1, &tmp2, 1, MPI_DOUBLE, MPI_SUM, world);
+
+    sig_new = tmp2;
+    beta = sig_new / sig_old;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50) private(ii)
+#endif
+    for (jj = 0; jj < nn; jj++) {
+      ii = ilist[jj];
+      if (atom->mask[ii] & groupbit) d[ii] = p[ii] + beta * d[ii];
+    }
+  }
+
+  if (i >= imax && comm->me == 0) {
+    char str[128];
+    sprintf(str,"Fix qeq/reax CG convergence failed after %d iterations "
+            "at " BIGINT_FORMAT " step",i,update->ntimestep);
+    error->warning(FLERR,str);
+  }
+
+  return i;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::sparse_matvec( sparse_matrix *A, double *x, double *b)
+{
+#if defined(_OPENMP)
+#pragma omp parallel default(shared)
+#endif
+  {
+    int i, j, itr_j;
+    int nn, NN, ii;
+    int *ilist;
+    int nthreads = comm->nthreads;
+#if defined(_OPENMP)
+    int tid = omp_get_thread_num();
+#else
+    int tid = 0;
+#endif
+
+    if (reaxc) {
+      nn = reaxc->list->inum;
+      NN = reaxc->list->inum + reaxc->list->gnum;
+      ilist = reaxc->list->ilist;
+    } else {
+      nn = list->inum;
+      NN = list->inum + list->gnum;
+      ilist = list->ilist;
+    }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (ii = 0; ii < nn; ++ii) {
+      i = ilist[ii];
+      if (atom->mask[i] & groupbit) b[i] = eta[ atom->type[i] ] * x[i];
+    }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (ii = nn; ii < NN; ++ii) {
+      i = ilist[ii];
+      if (atom->mask[i] & groupbit) b[i] = 0;
+    }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (i = 0; i < NN; ++i)
+      for (int t=0; t<nthreads; t++) b_temp[t][i] = 0.0;
+
+    // Wait for b accumulated and b_temp zeroed.
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50)
+#endif    
+    for (ii = 0; ii < nn; ++ii) {
+      i = ilist[ii];
+      if (atom->mask[i] & groupbit) {
+        for (itr_j=A->firstnbr[i]; itr_j<A->firstnbr[i]+A->numnbrs[i]; itr_j++) {
+          j = A->jlist[itr_j];
+          b[i] += A->val[itr_j] * x[j];
+
+          b_temp[tid][j] += A->val[itr_j] * x[i];
+        }
+      }
+    }
+
+    // Wait till b_temp accumulated
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (i = 0; i < NN; ++i)
+      for (int t = 0; t < nthreads; ++t) b[i] += b_temp[t][i];
+
+  } //end omp parallel
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::calculate_Q()
+{
+  int i;
+  double *q = atom->q;
+
+  int nn;
+  int *ilist;
+
+  if (reaxc) {
+    nn = reaxc->list->inum;
+    ilist = reaxc->list->ilist;
+  } else {
+    nn = list->inum;
+    ilist = list->ilist;
+  }
+
+  double tmp1, tmp2;
+  tmp1 = tmp2 = 0.0;
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(dynamic,50) private(i) reduction(+:tmp1,tmp2)
+#endif
+  for (int ii = 0; ii < nn; ii++) {
+    i = ilist[ii];
+    if (atom->mask[i] & groupbit) {
+      tmp1 += s[i];
+      tmp2 += t[i];
+    }
+  }
+
+  double my_buf[2], buf[2];
+  buf[0] = 0.0;
+  buf[1] = 0.0;
+
+  my_buf[0] = tmp1;
+  my_buf[1] = tmp2;
+
+  MPI_Allreduce(&my_buf,&buf,2,MPI_DOUBLE,MPI_SUM,world);
+
+  double u = buf[0] / buf[1];
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static) private(i)
+#endif
+  for (int ii = 0; ii < nn; ++ii) {
+    i = ilist[ii];
+    if (atom->mask[i] & groupbit) {
+      q[i] = s[i] - u * t[i];
+
+      // backup s & t
+      for (int k = 4; k > 0; --k) {
+        s_hist[i][k] = s_hist[i][k-1];
+        t_hist[i][k] = t_hist[i][k-1];
+      }
+      s_hist[i][0] = s[i];
+      t_hist[i][0] = t[i];
+    }
+  }
+
+  pack_flag = 4;
+  comm->forward_comm_fix( this); //Dist_vector( atom->q );
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::vector_sum( double* dest, double c, double* v,
+                                double d, double* y, int k)
+{
+  int i;
+  int *ilist;
+
+  if (reaxc) ilist = reaxc->list->ilist;
+  else ilist = list->ilist;
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static) private(i)
+#endif
+  for (int ii=0; ii<k; ii++) {
+    i = ilist[ii];
+    if (atom->mask[i] & groupbit) dest[i] = c * v[i] + d * y[i];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::vector_add( double* dest, double c, double* v, int k)
+{
+  int i;
+  int *ilist;
+
+  if (reaxc) ilist = reaxc->list->ilist;
+  else ilist = list->ilist;
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static) private(i)
+#endif
+  for (int ii=0; ii<k; ii++) {
+    i = ilist[ii];
+    if (atom->mask[i] & groupbit) dest[i] += c * v[i];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+/* ---------------------------------------------------------------------- */
+/* dual CG support                                                        */
+/* ---------------------------------------------------------------------- */
+
+int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2)
+{
+
+#ifdef OMP_TIMING
+  double endTimeBase, startTimeBase;
+  startTimeBase = MPI_Wtime();
+#endif
+
+  int  i, imax;
+  double alpha_s, alpha_t, beta_s, beta_t, b_norm_s, b_norm_t;
+  double sig_old_s, sig_old_t, sig_new_s, sig_new_t;
+
+  double my_buf[4], buf[4];
+
+  int nn, ii, jj;
+  int *ilist;
+  if (reaxc) {
+    nn = reaxc->list->inum;
+    ilist = reaxc->list->ilist;
+  } else {
+    nn = list->inum;
+    ilist = list->ilist;
+  }
+
+  imax = 200;
+
+  pack_flag = 5; // forward 2x d and reverse 2x q
+  dual_sparse_matvec( &H, x1, x2, q );
+  comm->reverse_comm_fix( this); //Coll_Vector( q );
+
+  double tmp1, tmp2, tmp3, tmp4;
+  tmp1 = tmp2 = tmp3 = tmp4 = 0.0;
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(dynamic,50) private(i) reduction(+:tmp1,tmp2,tmp3,tmp4)
+#endif
+  for (jj = 0; jj < nn; ++jj) {
+    i = ilist[jj];
+    if (atom->mask[i] & groupbit) {
+      int indxI = 2 * i;
+      r[indxI  ] = b1[i] - q[indxI  ];
+      r[indxI+1] = b2[i] - q[indxI+1];
+
+      d[indxI  ] = r[indxI  ] * Hdia_inv[i]; //pre-condition
+      d[indxI+1] = r[indxI+1] * Hdia_inv[i];
+
+      tmp1 += b1[i] * b1[i];
+      tmp2 += b2[i] * b2[i];
+
+      tmp3 += r[indxI  ] * d[indxI  ];
+      tmp4 += r[indxI+1] * d[indxI+1];
+    }
+  }
+
+  my_buf[0] = tmp1;
+  my_buf[1] = tmp2;
+  my_buf[2] = tmp3;
+  my_buf[3] = tmp4;
+
+  MPI_Allreduce(&my_buf, &buf, 4, MPI_DOUBLE, MPI_SUM, world);
+
+  b_norm_s = sqrt(buf[0]);
+  b_norm_t = sqrt(buf[1]);
+
+  sig_new_s = buf[2];
+  sig_new_t = buf[3];
+
+  for (i = 1; i < imax; ++i) {
+    comm->forward_comm_fix(this); //Dist_vector( d );
+    dual_sparse_matvec( &H, d, q );
+    comm->reverse_comm_fix(this); //Coll_vector( q );
+
+    tmp1 = tmp2 = 0.0;
+#if defined(_OPENMP)
+#pragma omp parallel
+#endif
+    {
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1,tmp2)
+#endif
+      for (jj = 0; jj < nn; jj++) {
+        ii = ilist[jj];
+        if (atom->mask[ii] & groupbit) {
+          int indxI = 2 * ii;
+          tmp1 += d[indxI  ] * q[indxI  ];
+          tmp2 += d[indxI+1] * q[indxI+1];
+        }
+      }
+
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp master
+#endif
+      {
+        my_buf[0] = tmp1;
+        my_buf[1] = tmp2;
+	
+        MPI_Allreduce(&my_buf, &buf, 2, MPI_DOUBLE, MPI_SUM, world);
+	
+        alpha_s = sig_new_s / buf[0];
+        alpha_t = sig_new_t / buf[1];
+
+        tmp1 = tmp2 = 0.0;
+      }
+
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1,tmp2)
+#endif
+      for (jj = 0; jj < nn; jj++) {
+        ii = ilist[jj];
+        if (atom->mask[ii] & groupbit) {
+          int indxI = 2 * ii;
+          x1[ii] += alpha_s * d[indxI  ];
+          x2[ii] += alpha_t * d[indxI+1];
+	
+          r[indxI  ] -= alpha_s * q[indxI  ];
+          r[indxI+1] -= alpha_t * q[indxI+1];
+	
+          // pre-conditioning
+          p[indxI  ] = r[indxI  ] * Hdia_inv[ii];
+          p[indxI+1] = r[indxI+1] * Hdia_inv[ii];
+	
+          tmp1 += r[indxI  ] * p[indxI  ];
+          tmp2 += r[indxI+1] * p[indxI+1];
+        }
+      }
+    } // omp parallel
+
+    my_buf[0] = tmp1;
+    my_buf[1] = tmp2;
+
+    sig_old_s = sig_new_s;
+    sig_old_t = sig_new_t;
+
+    MPI_Allreduce(&my_buf, &buf, 2, MPI_DOUBLE, MPI_SUM, world);
+
+    sig_new_s = buf[0];
+    sig_new_t = buf[1];
+
+    if (sqrt(sig_new_s)/b_norm_s <= tolerance
+        || sqrt(sig_new_t)/b_norm_t <= tolerance) break;
+
+    beta_s = sig_new_s / sig_old_s;
+    beta_t = sig_new_t / sig_old_t;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50) private(ii)
+#endif
+    for (jj = 0; jj < nn; jj++) {
+      ii = ilist[jj];
+      if (atom->mask[ii] & groupbit) {
+        int indxI = 2 * ii;
+	
+        d[indxI  ] = p[indxI  ] + beta_s * d[indxI  ];
+        d[indxI+1] = p[indxI+1] + beta_t * d[indxI+1];
+      }
+    }
+  }
+
+  i++;
+  matvecs_s = matvecs_t = i; // The plus one makes consistent with count from CG()
+  matvecs = i;
+
+  // Timing info for iterating s&t together
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTECG1INDEX] += (endTimeBase-startTimeBase);
+  ompTimingCount[COMPUTECG1INDEX]++;
+  ompTimingCGCount[COMPUTECG1INDEX]+= i;
+  startTimeBase = endTimeBase;
+#endif
+
+  // If necessary, converge other system
+  if (sqrt(sig_new_s)/b_norm_s > tolerance) {
+    pack_flag = 2;
+    comm->forward_comm_fix(this); // x1 => s
+
+    i+= CG(b1, x1);
+    matvecs_s = i;
+  }
+  else if (sqrt(sig_new_t)/b_norm_t > tolerance) {
+    pack_flag = 3;
+    comm->forward_comm_fix(this); // x2 => t
+
+    i+= CG(b2, x2);
+    matvecs_t = i;
+  }
+
+  // Timing info for remainder of s or t
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTECG2INDEX] += (endTimeBase-startTimeBase);
+  ompTimingCount[COMPUTECG2INDEX]++;
+  ompTimingCGCount[COMPUTECG2INDEX]+= i - matvecs;
+  startTimeBase = endTimeBase;
+#endif
+
+  if ( i >= imax && comm->me == 0) {
+    char str[128];
+    sprintf(str,"Fix qeq/reax CG convergence failed after %d iterations "
+            "at " BIGINT_FORMAT " step",i,update->ntimestep);
+    error->warning(FLERR,str);
+  }
+
+  return i;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::dual_sparse_matvec( sparse_matrix *A, double *x1, double *x2, double *b)
+{
+#if defined(_OPENMP)
+#pragma omp parallel default(shared)
+#endif
+  {
+    int i, j, itr_j;
+    int nn, NN, ii;
+    int *ilist;
+    int indxI, indxJ;
+
+    int nthreads = comm->nthreads;
+#if defined(_OPENMP)
+    int tid = omp_get_thread_num();
+#else
+    int tid = 0;
+#endif
+
+    if (reaxc) {
+      nn = reaxc->list->inum;
+      NN = reaxc->list->inum + reaxc->list->gnum;
+      ilist = reaxc->list->ilist;
+    } else {
+      nn = list->inum;
+      NN = list->inum + list->gnum;
+      ilist = list->ilist;
+    }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (ii = 0; ii < nn; ++ii) {
+      i = ilist[ii];
+      if (atom->mask[i] & groupbit) {
+        indxI = 2 * i;
+        b[indxI  ] = eta[ atom->type[i] ] * x1[i];
+        b[indxI+1] = eta[ atom->type[i] ] * x2[i];
+      }
+    }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (ii = nn; ii < NN; ++ii) {
+      i = ilist[ii];
+      if (atom->mask[i] & groupbit) {
+        indxI = 2 * i;
+        b[indxI]   = 0;
+        b[indxI+1] = 0;
+      }
+    }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (i = 0; i < NN; ++i) {
+      indxI = 2 * i;
+      for (int t=0; t<nthreads; t++) {
+        b_temp[t][indxI  ] = 0.0;
+        b_temp[t][indxI+1] = 0.0;
+      }
+    }
+
+    // Wait for b accumulated and b_temp zeroed
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (ii = 0; ii < nn; ++ii) {
+      i = ilist[ii];
+      if (atom->mask[i] & groupbit) {
+        indxI = 2 * i;
+        for (itr_j=A->firstnbr[i]; itr_j<A->firstnbr[i]+A->numnbrs[i]; itr_j++) {
+          j = A->jlist[itr_j];
+          indxJ = 2 * j;
+          b[indxI  ] += A->val[itr_j] * x1[j];
+          b[indxI+1] += A->val[itr_j] * x2[j];
+
+          b_temp[tid][indxJ  ] += A->val[itr_j] * x1[i];
+          b_temp[tid][indxJ+1] += A->val[itr_j] * x2[i];
+        }
+      }
+    }
+
+    // Wait till b_temp accumulated
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (i = 0; i < NN; ++i) {
+      indxI = 2 * i;
+      for (int t = 0; t < nthreads; ++t) {
+        b[indxI  ] += b_temp[t][indxI  ];
+        b[indxI+1] += b_temp[t][indxI+1];
+      }
+    }
+
+  } // omp parallel
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::dual_sparse_matvec( sparse_matrix *A, double *x, double *b )
+{
+#if defined(_OPENMP)
+#pragma omp parallel default(shared)
+#endif
+  {
+    int i, j, itr_j;
+    int nn, NN, ii;
+    int *ilist;
+    int indxI, indxJ;
+
+    int nthreads = comm->nthreads;
+#if defined(_OPENMP)
+    int tid = omp_get_thread_num();
+#else
+    int tid = 0;
+#endif
+
+    if (reaxc) {
+      nn = reaxc->list->inum;
+      NN = reaxc->list->inum + reaxc->list->gnum;
+      ilist = reaxc->list->ilist;
+    } else {
+      nn = list->inum;
+      NN = list->inum + list->gnum;
+      ilist = list->ilist;
+    }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (ii = 0; ii < nn; ++ii) {
+      i = ilist[ii];
+      if (atom->mask[i] & groupbit) {
+        indxI = 2 * i;
+        b[indxI  ] = eta[ atom->type[i] ] * x[indxI  ];
+        b[indxI+1] = eta[ atom->type[i] ] * x[indxI+1];
+      }
+    }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (ii = nn; ii < NN; ++ii) {
+      i = ilist[ii];
+      if (atom->mask[i] & groupbit) {
+        indxI = 2 * i;
+        b[indxI]   = 0;
+        b[indxI+1] = 0;
+      }
+    }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (i = 0; i < NN; ++i) {
+      indxI = 2 * i;
+      for (int t=0; t<nthreads; t++) {
+        b_temp[t][indxI  ] = 0.0;
+        b_temp[t][indxI+1] = 0.0;
+      }
+    }
+
+    // Wait for b accumulated and b_temp zeroed
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (ii = 0; ii < nn; ++ii) {
+      i = ilist[ii];
+      if (atom->mask[i] & groupbit) {
+        indxI = 2 * i;
+        for (itr_j=A->firstnbr[i]; itr_j<A->firstnbr[i]+A->numnbrs[i]; itr_j++) {
+          j = A->jlist[itr_j];
+          indxJ = 2 * j;
+          b[indxI  ] += A->val[itr_j] * x[indxJ  ];
+          b[indxI+1] += A->val[itr_j] * x[indxJ+1];
+
+          b_temp[tid][indxJ  ] += A->val[itr_j] * x[indxI  ];
+          b_temp[tid][indxJ+1] += A->val[itr_j] * x[indxI+1];
+        }
+      }
+    }
+
+    // Wait till b_temp accumulated
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (i = 0; i < NN; ++i) {
+      indxI = 2 * i;
+      for (int t = 0; t < nthreads; ++t) {
+        b[indxI  ] += b_temp[t][indxI  ];
+        b[indxI+1] += b_temp[t][indxI+1];
+      }
+    }
+  } // omp parallel
+}
diff -Naur lammps-19May17/src/USER-OMP/fix_qeq_reax_omp.h lammps-20Jun17/src/USER-OMP/fix_qeq_reax_omp.h
--- lammps-19May17/src/USER-OMP/fix_qeq_reax_omp.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/fix_qeq_reax_omp.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,76 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Hasan Metin Aktulga, Purdue University
+   (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
+
+   Please cite the related publication:
+   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+   "Parallel Reactive Molecular Dynamics: Numerical Methods and
+   Algorithmic Techniques", Parallel Computing, in press.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(qeq/reax/omp,FixQEqReaxOMP)
+
+#else
+
+#ifndef LMP_FIX_QEQ_REAX_OMP_H
+#define LMP_FIX_QEQ_REAX_OMP_H
+
+#include "fix_qeq_reax.h"
+
+namespace LAMMPS_NS {
+
+class FixQEqReaxOMP : public FixQEqReax {
+
+ public:
+  FixQEqReaxOMP(class LAMMPS *, int, char **);
+  ~FixQEqReaxOMP();
+  virtual void init();
+  virtual void init_storage();
+  virtual void pre_force(int);
+  virtual void post_constructor();
+
+ protected:
+  double **b_temp;
+
+  int do_aspc;
+  int aspc_order, aspc_order_max;
+  double aspc_omega;
+  double * aspc_b;
+
+  virtual void allocate_storage();
+  virtual void deallocate_storage();
+  virtual void init_matvec();
+  virtual void compute_H();
+
+  virtual int CG(double*,double*);
+  virtual void sparse_matvec(sparse_matrix*,double*,double*);
+  virtual void calculate_Q();
+
+  virtual void vector_sum(double*,double,double*,double,double*,int);
+  virtual void vector_add(double*, double, double*,int);
+
+  // dual CG support
+  virtual int dual_CG(double*,double*,double*,double*);
+  virtual void dual_sparse_matvec(sparse_matrix*,double*,double*,double*);
+  virtual void dual_sparse_matvec(sparse_matrix*,double*,double*);
+};
+
+}
+
+#endif
+#endif
diff -Naur lammps-19May17/src/USER-OMP/fix_rigid_omp.cpp lammps-20Jun17/src/USER-OMP/fix_rigid_omp.cpp
--- lammps-19May17/src/USER-OMP/fix_rigid_omp.cpp	2015-10-30 14:04:06.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/fix_rigid_omp.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -39,7 +39,7 @@
 
 enum{SINGLE,MOLECULE,GROUP};	// same as in FixRigid
 
-#define EINERTIA 0.4            // moment of inertia prefactor for ellipsoid
+#define EINERTIA 0.2            // moment of inertia prefactor for ellipsoid
 
 typedef struct { double x,y,z; } dbl3_t;
 
diff -Naur lammps-19May17/src/USER-OMP/fix_rigid_small_omp.cpp lammps-20Jun17/src/USER-OMP/fix_rigid_small_omp.cpp
--- lammps-19May17/src/USER-OMP/fix_rigid_small_omp.cpp	2015-10-30 14:04:06.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/fix_rigid_small_omp.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -37,7 +37,7 @@
 using namespace FixConst;
 using namespace MathConst;
 
-#define EINERTIA 0.4            // moment of inertia prefactor for ellipsoid
+#define EINERTIA 0.2            // moment of inertia prefactor for ellipsoid
 
 enum{FULL_BODY,INITIAL,FINAL,FORCE_TORQUE,VCM_ANGMOM,XCM_MASS,ITENSOR,DOF};
 
diff -Naur lammps-19May17/src/USER-OMP/npair_full_bin_atomonly_omp.cpp lammps-20Jun17/src/USER-OMP/npair_full_bin_atomonly_omp.cpp
--- lammps-19May17/src/USER-OMP/npair_full_bin_atomonly_omp.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_full_bin_atomonly_omp.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,106 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_full_bin_atomonly_omp.h"
+#include "npair_omp.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "domain.h"
+#include "my_page.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace NeighConst;
+
+/* ---------------------------------------------------------------------- */
+
+NPairFullBinAtomonlyOmp::NPairFullBinAtomonlyOmp(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   binned neighbor list construction for all neighbors
+   every neighbor pair appears in list of both atoms i and j
+------------------------------------------------------------------------- */
+
+void NPairFullBinAtomonlyOmp::build(NeighList *list)
+{
+  const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
+
+  NPAIR_OMP_INIT;
+#if defined(_OPENMP)
+#pragma omp parallel default(none) shared(list)
+#endif
+  NPAIR_OMP_SETUP(nlocal);
+
+  int i,j,k,n,itype,jtype,ibin;
+  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  int *neighptr;
+
+  double **x = atom->x;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  tagint *molecule = atom->molecule;
+
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+
+  // each thread has its own page allocator
+  MyPage<int> &ipage = list->ipage[tid];
+  ipage.reset();
+
+  // loop over owned atoms, storing neighbors
+
+  for (i = ifrom; i < ito; i++) {
+
+    n = 0;
+    neighptr = ipage.vget();
+
+    itype = type[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    // loop over all atoms in surrounding bins in stencil including self
+    // skip i = j
+
+    ibin = atom2bin[i];
+
+    for (k = 0; k < nstencil; k++) {
+      for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
+        if (i == j) continue;
+
+        jtype = type[j];
+        if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
+
+        delx = xtmp - x[j][0];
+        dely = ytmp - x[j][1];
+        delz = ztmp - x[j][2];
+        rsq = delx*delx + dely*dely + delz*delz;
+
+        if (rsq <= cutneighsq[itype][jtype]) neighptr[n++] = j;
+      }
+    }
+
+    ilist[i] = i;
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage.vgot(n);
+    if (ipage.status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+  NPAIR_OMP_CLOSE;
+  list->inum = nlocal;
+  list->gnum = 0;
+}
diff -Naur lammps-19May17/src/USER-OMP/npair_full_bin_atomonly_omp.h lammps-20Jun17/src/USER-OMP/npair_full_bin_atomonly_omp.h
--- lammps-19May17/src/USER-OMP/npair_full_bin_atomonly_omp.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_full_bin_atomonly_omp.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+
+NPairStyle(full/bin/atomonly/omp,
+           NPairFullBinAtomonlyOmp,
+           NP_FULL | NP_BIN | NP_ATOMONLY | NP_OMP |
+           NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
+
+#else
+
+#ifndef LMP_NPAIR_FULL_BIN_ATOMONLY_OMP_H
+#define LMP_NPAIR_FULL_BIN_ATOMONLY_OMP_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairFullBinAtomonlyOmp : public NPair {
+ public:
+  NPairFullBinAtomonlyOmp(class LAMMPS *);
+  ~NPairFullBinAtomonlyOmp() {}
+  void build(class NeighList *);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff -Naur lammps-19May17/src/USER-OMP/npair_full_bin_ghost_omp.h lammps-20Jun17/src/USER-OMP/npair_full_bin_ghost_omp.h
--- lammps-19May17/src/USER-OMP/npair_full_bin_ghost_omp.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_full_bin_ghost_omp.h	2017-05-30 13:33:36.571988000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(full/bin/ghost/omp,
            NPairFullBinGhostOmp,
-           NP_FULL | NP_BIN | NP_GHOST | NP_OMP | NP_NEWTON | NP_NEWTOFF | 
+           NP_FULL | NP_BIN | NP_GHOST | NP_OMP | NP_NEWTON | NP_NEWTOFF |
            NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/USER-OMP/npair_full_bin_omp.h lammps-20Jun17/src/USER-OMP/npair_full_bin_omp.h
--- lammps-19May17/src/USER-OMP/npair_full_bin_omp.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_full_bin_omp.h	2017-05-30 13:33:36.571988000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(full/bin/omp,
            NPairFullBinOmp,
-           NP_FULL | NP_BIN | NP_OMP | NP_NEWTON | NP_NEWTOFF | 
+           NP_FULL | NP_BIN | NP_OMP | NP_NEWTON | NP_NEWTOFF |
            NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/USER-OMP/npair_full_multi_omp.h lammps-20Jun17/src/USER-OMP/npair_full_multi_omp.h
--- lammps-19May17/src/USER-OMP/npair_full_multi_omp.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_full_multi_omp.h	2017-05-30 13:33:36.571988000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(full/multi/omp,
            NPairFullMultiOmp,
-           NP_FULL | NP_MULTI | NP_OMP | 
+           NP_FULL | NP_MULTI | NP_OMP |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/USER-OMP/npair_full_nsq_ghost_omp.h lammps-20Jun17/src/USER-OMP/npair_full_nsq_ghost_omp.h
--- lammps-19May17/src/USER-OMP/npair_full_nsq_ghost_omp.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_full_nsq_ghost_omp.h	2017-05-30 13:33:36.571988000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(full/nsq/ghost/omp,
            NPairFullNsqGhostOmp,
-           NP_FULL | NP_NSQ | NP_GHOST | NP_OMP | NP_NEWTON | NP_NEWTOFF | 
+           NP_FULL | NP_NSQ | NP_GHOST | NP_OMP | NP_NEWTON | NP_NEWTOFF |
            NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/USER-OMP/npair_full_nsq_omp.h lammps-20Jun17/src/USER-OMP/npair_full_nsq_omp.h
--- lammps-19May17/src/USER-OMP/npair_full_nsq_omp.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_full_nsq_omp.h	2017-05-30 13:33:36.571988000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(full/nsq/omp,
            NPairFullNsqOmp,
-           NP_FULL | NP_NSQ | NP_OMP | NP_NEWTON | NP_NEWTOFF | 
+           NP_FULL | NP_NSQ | NP_OMP | NP_NEWTON | NP_NEWTOFF |
            NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp lammps-20Jun17/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp
--- lammps-19May17/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,126 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_half_bin_atomonly_newton_omp.h"
+#include "npair_omp.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "molecule.h"
+#include "domain.h"
+#include "my_page.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairHalfBinAtomonlyNewtonOmp::NPairHalfBinAtomonlyNewtonOmp(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   binned neighbor list construction with full Newton's 3rd law
+   each owned atom i checks its own bin and other bins in Newton stencil
+   every pair stored exactly once by some processor
+------------------------------------------------------------------------- */
+
+void NPairHalfBinAtomonlyNewtonOmp::build(NeighList *list)
+{
+  const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
+
+  NPAIR_OMP_INIT;
+#if defined(_OPENMP)
+#pragma omp parallel default(none) shared(list)
+#endif
+  NPAIR_OMP_SETUP(nlocal);
+
+  int i,j,k,n,itype,jtype,ibin;
+  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  int *neighptr;
+
+  // loop over each atom, storing neighbors
+
+  double **x = atom->x;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  tagint *molecule = atom->molecule;
+
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+
+  // each thread has its own page allocator
+  MyPage<int> &ipage = list->ipage[tid];
+  ipage.reset();
+
+  for (i = ifrom; i < ito; i++) {
+
+    n = 0;
+    neighptr = ipage.vget();
+
+    itype = type[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    // loop over rest of atoms in i's bin, ghosts are at end of linked list
+    // if j is owned atom, store it, since j is beyond i in linked list
+    // if j is ghost, only store if j coords are "above and to the right" of i
+
+    for (j = bins[i]; j >= 0; j = bins[j]) {
+      if (j >= nlocal) {
+        if (x[j][2] < ztmp) continue;
+        if (x[j][2] == ztmp) {
+          if (x[j][1] < ytmp) continue;
+          if (x[j][1] == ytmp && x[j][0] < xtmp) continue;
+        }
+      }
+
+      jtype = type[j];
+      if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq <= cutneighsq[itype][jtype]) neighptr[n++] = j;
+    }
+
+    // loop over all atoms in other bins in stencil, store every pair
+
+    ibin = atom2bin[i];
+    for (k = 0; k < nstencil; k++) {
+      for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
+        jtype = type[j];
+        if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
+
+        delx = xtmp - x[j][0];
+        dely = ytmp - x[j][1];
+        delz = ztmp - x[j][2];
+        rsq = delx*delx + dely*dely + delz*delz;
+
+        if (rsq <= cutneighsq[itype][jtype]) neighptr[n++] = j;
+      }
+    }
+
+    ilist[i] = i;
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage.vgot(n);
+    if (ipage.status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+  NPAIR_OMP_CLOSE;
+  list->inum = nlocal;
+}
diff -Naur lammps-19May17/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h lammps-20Jun17/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h
--- lammps-19May17/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,43 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+
+NPairStyle(half/bin/atomonly/newton/omp,
+           NPairHalfBinAtomonlyNewtonOmp,
+           NP_HALF | NP_BIN | NP_ATOMONLY | NP_NEWTON | NP_OMP | NP_ORTHO)
+
+#else
+
+#ifndef LMP_NPAIR_HALF_BIN_ATOMONLY_NEWTON_OMP_H
+#define LMP_NPAIR_HALF_BIN_ATOMONLY_NEWTON_OMP_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairHalfBinAtomonlyNewtonOmp : public NPair {
+ public:
+  NPairHalfBinAtomonlyNewtonOmp(class LAMMPS *);
+  ~NPairHalfBinAtomonlyNewtonOmp() {}
+  void build(class NeighList *);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff -Naur lammps-19May17/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp lammps-20Jun17/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp
--- lammps-19May17/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -26,7 +26,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfBinNewtoffGhostOmp::NPairHalfBinNewtoffGhostOmp(LAMMPS *lmp) : 
+NPairHalfBinNewtoffGhostOmp::NPairHalfBinNewtoffGhostOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h lammps-20Jun17/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h
--- lammps-19May17/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h	2017-05-30 13:33:36.571988000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(half/bin/newtoff/ghost/omp,
            NPairHalfBinNewtoffGhostOmp,
-           NP_HALF | NP_BIN | NP_NEWTOFF | NP_GHOST | NP_OMP | 
+           NP_HALF | NP_BIN | NP_NEWTOFF | NP_GHOST | NP_OMP |
            NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp lammps-20Jun17/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp
--- lammps-19May17/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -26,7 +26,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfMultiNewtonTriOmp::NPairHalfMultiNewtonTriOmp(LAMMPS *lmp) : 
+NPairHalfMultiNewtonTriOmp::NPairHalfMultiNewtonTriOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp lammps-20Jun17/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp
--- lammps-19May17/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -27,7 +27,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfNsqNewtoffGhostOmp::NPairHalfNsqNewtoffGhostOmp(LAMMPS *lmp) : 
+NPairHalfNsqNewtoffGhostOmp::NPairHalfNsqNewtoffGhostOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h lammps-20Jun17/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h
--- lammps-19May17/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h	2017-05-30 13:33:36.571988000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(half/nsq/newtoff/ghost/omp,
            NPairHalfNsqNewtoffGhostOmp,
-           NP_HALF | NP_NSQ | NP_NEWTOFF | NP_GHOST | NP_OMP |  
+           NP_HALF | NP_NSQ | NP_NEWTOFF | NP_GHOST | NP_OMP |
            NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp lammps-20Jun17/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp
--- lammps-19May17/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -26,7 +26,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfRespaBinNewtoffOmp::NPairHalfRespaBinNewtoffOmp(LAMMPS *lmp) : 
+NPairHalfRespaBinNewtoffOmp::NPairHalfRespaBinNewtoffOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h lammps-20Jun17/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h
--- lammps-19May17/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h	2017-05-30 13:33:36.571988000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(half/respa/bin/newtoff/omp,
            NPairHalfRespaBinNewtoffOmp,
-           NP_HALF | NP_RESPA | NP_BIN | NP_NEWTOFF | NP_OMP | 
+           NP_HALF | NP_RESPA | NP_BIN | NP_NEWTOFF | NP_OMP |
            NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp lammps-20Jun17/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp
--- lammps-19May17/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -26,7 +26,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfRespaBinNewtonOmp::NPairHalfRespaBinNewtonOmp(LAMMPS *lmp) : 
+NPairHalfRespaBinNewtonOmp::NPairHalfRespaBinNewtonOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp lammps-20Jun17/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp
--- lammps-19May17/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -26,7 +26,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfRespaBinNewtonTriOmp::NPairHalfRespaBinNewtonTriOmp(LAMMPS *lmp) : 
+NPairHalfRespaBinNewtonTriOmp::NPairHalfRespaBinNewtonTriOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp lammps-20Jun17/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp
--- lammps-19May17/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -27,7 +27,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfRespaNsqNewtoffOmp::NPairHalfRespaNsqNewtoffOmp(LAMMPS *lmp) : 
+NPairHalfRespaNsqNewtoffOmp::NPairHalfRespaNsqNewtoffOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h lammps-20Jun17/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h
--- lammps-19May17/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h	2017-05-30 13:33:36.571988000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(half/respa/nsq/newtoff/omp,
            NPairHalfRespaNsqNewtoffOmp,
-           NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTOFF | NP_OMP | 
+           NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTOFF | NP_OMP |
            NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp lammps-20Jun17/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp
--- lammps-19May17/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -27,7 +27,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfRespaNsqNewtonOmp::NPairHalfRespaNsqNewtonOmp(LAMMPS *lmp) : 
+NPairHalfRespaNsqNewtonOmp::NPairHalfRespaNsqNewtonOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/USER-OMP/npair_half_respa_nsq_newton_omp.h lammps-20Jun17/src/USER-OMP/npair_half_respa_nsq_newton_omp.h
--- lammps-19May17/src/USER-OMP/npair_half_respa_nsq_newton_omp.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_half_respa_nsq_newton_omp.h	2017-05-30 13:33:36.571988000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(half/respa/nsq/newton/omp,
            NPairHalfRespaNsqNewtonOmp,
-           NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTON | NP_OMP | 
+           NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTON | NP_OMP |
            NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp lammps-20Jun17/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp
--- lammps-19May17/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -28,7 +28,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfSizeBinNewtoffOmp::NPairHalfSizeBinNewtoffOmp(LAMMPS *lmp) : 
+NPairHalfSizeBinNewtoffOmp::NPairHalfSizeBinNewtoffOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/USER-OMP/npair_half_size_bin_newtoff_omp.h lammps-20Jun17/src/USER-OMP/npair_half_size_bin_newtoff_omp.h
--- lammps-19May17/src/USER-OMP/npair_half_size_bin_newtoff_omp.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_half_size_bin_newtoff_omp.h	2017-05-30 13:33:36.571988000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(half/size/bin/newtoff/omp,
            NPairHalfSizeBinNewtoffOmp,
-           NP_HALF | NP_SIZE | NP_BIN | NP_NEWTOFF | NP_OMP | 
+           NP_HALF | NP_SIZE | NP_BIN | NP_NEWTOFF | NP_OMP |
            NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/USER-OMP/npair_half_size_bin_newton_omp.cpp lammps-20Jun17/src/USER-OMP/npair_half_size_bin_newton_omp.cpp
--- lammps-19May17/src/USER-OMP/npair_half_size_bin_newton_omp.cpp	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/npair_half_size_bin_newton_omp.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -28,7 +28,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfSizeBinNewtonOmp::NPairHalfSizeBinNewtonOmp(LAMMPS *lmp) : 
+NPairHalfSizeBinNewtonOmp::NPairHalfSizeBinNewtonOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
@@ -202,7 +202,7 @@
               nn += dnum;
             }
           }
-          
+
           n++;
         }
       }
diff -Naur lammps-19May17/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp lammps-20Jun17/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp
--- lammps-19May17/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -26,7 +26,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfSizeBinNewtonTriOmp::NPairHalfSizeBinNewtonTriOmp(LAMMPS *lmp) : 
+NPairHalfSizeBinNewtonTriOmp::NPairHalfSizeBinNewtonTriOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp lammps-20Jun17/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp
--- lammps-19May17/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp	2017-02-13 16:06:15.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -29,7 +29,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfSizeNsqNewtoffOmp::NPairHalfSizeNsqNewtoffOmp(LAMMPS *lmp) : 
+NPairHalfSizeNsqNewtoffOmp::NPairHalfSizeNsqNewtoffOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h lammps-20Jun17/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h
--- lammps-19May17/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h	2017-05-30 13:33:36.571988000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(half/size/nsq/newtoff/omp,
            NPairHalfSizeNsqNewtoffOmp,
-           NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTOFF | NP_OMP | 
+           NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTOFF | NP_OMP |
            NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp lammps-20Jun17/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp
--- lammps-19May17/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp	2017-02-13 16:06:15.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -29,7 +29,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfSizeNsqNewtonOmp::NPairHalfSizeNsqNewtonOmp(LAMMPS *lmp) : 
+NPairHalfSizeNsqNewtonOmp::NPairHalfSizeNsqNewtonOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/USER-OMP/npair_half_size_nsq_newton_omp.h lammps-20Jun17/src/USER-OMP/npair_half_size_nsq_newton_omp.h
--- lammps-19May17/src/USER-OMP/npair_half_size_nsq_newton_omp.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_half_size_nsq_newton_omp.h	2017-05-30 13:33:36.571988000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(half/size/nsq/newton/omp,
            NPairHalfSizeNsqNewtonOmp,
-           NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTON | NP_OMP | 
+           NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTON | NP_OMP |
            NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/USER-OMP/npair_halffull_newtoff_omp.h lammps-20Jun17/src/USER-OMP/npair_halffull_newtoff_omp.h
--- lammps-19May17/src/USER-OMP/npair_halffull_newtoff_omp.h	2017-02-14 12:50:48.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_halffull_newtoff_omp.h	2017-05-30 13:33:36.571988000 -0600
@@ -15,9 +15,13 @@
 
 NPairStyle(halffull/newtoff/omp,
            NPairHalffullNewtoffOmp,
-           NP_HALF_FULL | NP_NEWTOFF | NP_OMP | NP_HALF | 
-           NP_NSQ | NP_BIN | NP_MULTI | NP_ORTHO | NP_TRI)
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_ORTHO | NP_TRI |NP_OMP)
 
+NPairStyle(halffull/newtoff/skip/omp,
+           NPairHalffullNewtoffOmp,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_OMP)
 #else
 
 #ifndef LMP_NPAIR_HALFFULL_NEWTOFF_OMP_H
diff -Naur lammps-19May17/src/USER-OMP/npair_halffull_newton_omp.h lammps-20Jun17/src/USER-OMP/npair_halffull_newton_omp.h
--- lammps-19May17/src/USER-OMP/npair_halffull_newton_omp.h	2017-02-14 12:48:51.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/npair_halffull_newton_omp.h	2017-05-30 13:33:36.571988000 -0600
@@ -15,8 +15,13 @@
 
 NPairStyle(halffull/newton/omp,
            NPairHalffullNewtonOmp,
-           NP_HALF_FULL | NP_NEWTON | NP_OMP | NP_HALF | 
-           NP_NSQ | NP_BIN | NP_MULTI | NP_ORTHO | NP_TRI)
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI| NP_OMP)
+
+NPairStyle(halffull/newton/skip/omp,
+           NPairHalffullNewtonOmp,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_OMP)
 
 #else
 
diff -Naur lammps-19May17/src/USER-OMP/pair_airebo_omp.cpp lammps-20Jun17/src/USER-OMP/pair_airebo_omp.cpp
--- lammps-19May17/src/USER-OMP/pair_airebo_omp.cpp	2017-05-18 09:16:05.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/pair_airebo_omp.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -1387,6 +1387,10 @@
 
       if (vflag_atom) v_tally2_thr(atomi,atomk,-tmp2,rik,thr);
 
+      // due to kronecker(ktype, 0) term in contribution
+      // to NconjtmpI and later Nijconj
+      if (ktype != 0) continue;
+
       tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)/rikmag;
       f[atomi][0] -= tmp2*rik[0];
       f[atomi][1] -= tmp2*rik[1];
@@ -1450,6 +1454,10 @@
 
       if (vflag_atom) v_tally2_thr(atomj,atoml,-tmp2,rjl,thr);
 
+      // due to kronecker(ltype, 0) term in contribution
+      // to NconjtmpJ and later Nijconj
+      if (ltype != 0) continue;
+
       tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)/rjlmag;
       f[atomj][0] -= tmp2*rjl[0];
       f[atomj][1] -= tmp2*rjl[1];
@@ -1732,6 +1740,10 @@
 
         if (vflag_atom) v_tally2_thr(atomi,atomk,-tmp2,rik,thr);
 
+        // due to kronecker(ktype, 0) term in contribution
+        // to NconjtmpI and later Nijconj
+        if (ktype != 0) continue;
+
         tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)*Etmp/rikmag;
         f[atomi][0] -= tmp2*rik[0];
         f[atomi][1] -= tmp2*rik[1];
@@ -1795,6 +1807,10 @@
 
         if (vflag_atom) v_tally2_thr(atomj,atoml,-tmp2,rjl,thr);
 
+        // due to kronecker(ltype, 0) term in contribution
+        // to NconjtmpJ and later Nijconj
+        if (ltype != 0) continue;
+
         tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)*Etmp/rjlmag;
         f[atomj][0] -= tmp2*rjl[0];
         f[atomj][1] -= tmp2*rjl[1];
@@ -1907,7 +1923,7 @@
   realrij[0] = x[atomi][0] - x[atomj][0];
   realrij[1] = x[atomi][1] - x[atomj][1];
   realrij[2] = x[atomi][2] - x[atomj][2];
-  realrijmag = sqrt(realrij[0] * realrij[0] + realrij[1] * realrij[1] 
+  realrijmag = sqrt(realrij[0] * realrij[0] + realrij[1] * realrij[1]
                                             + realrij[2] * realrij[2]);
 
   REBO_neighs = REBO_firstneigh[i];
@@ -2332,6 +2348,10 @@
 
         if (vflag_atom) v_tally2_thr(atomi,atomk,-tmp2,rik,thr);
 
+        // due to kronecker(ktype, 0) term in contribution
+        // to NconjtmpI and later Nijconj
+        if (ktype != 0) continue;
+
         tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)/rikmag;
         f[atomi][0] -= tmp2*rik[0];
         f[atomi][1] -= tmp2*rik[1];
@@ -2395,6 +2415,10 @@
 
         if (vflag_atom) v_tally2_thr(atomj,atoml,-tmp2,rjl,thr);
 
+        // due to kronecker(ltype, 0) term in contribution
+        // to NconjtmpJ and later Nijconj
+        if (ltype != 0) continue;
+
         tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)/rjlmag;
         f[atomj][0] -= tmp2*rjl[0];
         f[atomj][1] -= tmp2*rjl[1];
@@ -2667,6 +2691,10 @@
 
           if (vflag_atom) v_tally2_thr(atomi,atomk,-tmp2,rik,thr);
 
+          // due to kronecker(ktype, 0) term in contribution
+          // to NconjtmpI and later Nijconj
+          if (ktype != 0) continue;
+
           tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)*Etmp/rikmag;
           f[atomi][0] -= tmp2*rik[0];
           f[atomi][1] -= tmp2*rik[1];
@@ -2730,6 +2758,10 @@
 
           if (vflag_atom) v_tally2_thr(atomj,atoml,-tmp2,rjl,thr);
 
+          // due to kronecker(ltype, 0) term in contribution
+          // to NconjtmpJ and later Nijconj
+          if (ltype != 0) continue;
+
           tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)*Etmp/rjlmag;
           f[atomj][0] -= tmp2*rjl[0];
           f[atomj][1] -= tmp2*rjl[1];
diff -Naur lammps-19May17/src/USER-OMP/pair_comb_omp.cpp lammps-20Jun17/src/USER-OMP/pair_comb_omp.cpp
--- lammps-19May17/src/USER-OMP/pair_comb_omp.cpp	2015-10-30 14:04:06.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/pair_comb_omp.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -484,7 +484,7 @@
 
         qfo_field(&params[iparam_ij],rsq1,iq,jq,fqji,fqjj);
         fqi   += jq * fqij + fqji;
-#if defined(_OPENMP)
+#if defined(_OPENMP) && !defined(__NVCC__)
 #pragma omp atomic
 #endif
         qf[j] += (iq * fqij + fqjj);
@@ -511,13 +511,13 @@
 
         qfo_short(&params[iparam_ij],i,nj,rsq1,iq,jq,fqij,fqjj);
         fqi += fqij;
-#if defined(_OPENMP)
+#if defined(_OPENMP) && !defined(__NVCC__)
 #pragma omp atomic
 #endif
         qf[j] += fqjj;
       }
 
-#if defined(_OPENMP)
+#if defined(_OPENMP) && !defined(__NVCC__)
 #pragma omp atomic
 #endif
       qf[i] += fqi;
diff -Naur lammps-19May17/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp lammps-20Jun17/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
--- lammps-19May17/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp	2016-03-22 07:44:25.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -44,7 +44,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-PairLJCutTholeLongOMP::PairLJCutTholeLongOMP(LAMMPS *lmp) : 
+PairLJCutTholeLongOMP::PairLJCutTholeLongOMP(LAMMPS *lmp) :
     PairLJCutTholeLong(lmp), ThrOMP(lmp, THR_PAIR)
 {
     suffix_flag |= Suffix::OMP;
@@ -108,9 +108,9 @@
   const tagint * _noalias const drudeid = fix_drude->drudeid;
 
   double xtmp,ytmp,ztmp,delx,dely,delz,fxtmp,fytmp,fztmp;
-  
+
   const int nlocal = atom->nlocal;
-  
+
   int j,jj,jnum,jtype,itable;
   double ecoul,fpair,evdwl;
   double r,rsq,r2inv,forcecoul,factor_coul,forcelj,factor_lj,r6inv;
@@ -137,7 +137,7 @@
     const double * _noalias const lj2i = lj2[itype];
     const double * _noalias const lj3i = lj3[itype];
     const double * _noalias const lj4i = lj4[itype];
-    
+
     xtmp = x[i].x;
     ytmp = x[i].y;
     ztmp = x[i].z;
diff -Naur lammps-19May17/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp lammps-20Jun17/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp
--- lammps-19May17/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp	2017-01-04 09:12:26.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -104,7 +104,7 @@
     thr->timer(Timer::START);
     ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
 
-  if (!ncoultablebits) {
+  if (ncoultablebits) {
     if (evflag) {
       if (eflag) {
         if (vflag) eval<1,1,1,1>(ifrom, ito, thr);
@@ -156,6 +156,7 @@
   dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
   const double * _noalias const q = atom->q;
   const int * _noalias const type = atom->type;
+  const tagint * _noalias const tag = atom->tag;
   const int nlocal = atom->nlocal;
   const double * _noalias const special_coul = force->special_coul;
   const double * _noalias const special_lj = force->special_lj;
@@ -187,8 +188,8 @@
     // will be the same, there is no race condition.
     if (itype == typeO) {
       if (hneigh_thr[i].a < 0) {
-        iH1 = atom->map(atom->tag[i] + 1);
-        iH2 = atom->map(atom->tag[i] + 2);
+        iH1 = atom->map(tag[i] + 1);
+        iH2 = atom->map(tag[i] + 2);
         if (iH1 == -1 || iH2 == -1)
           error->one(FLERR,"TIP4P hydrogen is missing");
         if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
@@ -267,8 +268,8 @@
 
           if (jtype == typeO) {
             if (hneigh_thr[j].a < 0) {
-              jH1 = atom->map(atom->tag[j] + 1);
-              jH2 = atom->map(atom->tag[j] + 2);
+              jH1 = atom->map(tag[j] + 1);
+              jH2 = atom->map(tag[j] + 2);
               if (jH1 == -1 || jH2 == -1)
                 error->one(FLERR,"TIP4P hydrogen is missing");
               if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
@@ -301,7 +302,7 @@
 
         if (rsq < cut_coulsq) {
           r2inv = 1 / rsq;
-          if (CTABLE || rsq <= tabinnersq) {
+          if (!CTABLE || rsq <= tabinnersq) {
             r = sqrt(rsq);
             grij = g_ewald * r;
             expm2 = exp(-grij*grij);
@@ -337,7 +338,7 @@
           // virial = sum(r x F) where each water's atoms are near xi and xj
           // vlist stores 2,4,6 atoms whose forces contribute to virial
 
-          if (EVFLAG) {
+          if (VFLAG) {
             n = 0;
             key = 0;
           }
@@ -354,11 +355,11 @@
               v[3] = x[i].x * dely * cforce;
               v[4] = x[i].x * delz * cforce;
               v[5] = x[i].y * delz * cforce;
+              vlist[n++] = i;
             }
-            if (EVFLAG) vlist[n++] = i;
 
           } else {
-            if (EVFLAG) key++;
+            if (VFLAG) key++;
 
             fdx = delx*cforce;
             fdy = dely*cforce;
@@ -393,8 +394,6 @@
               v[3] = x[i].x*fOy + xH1.x*fHy + xH2.x*fHy;
               v[4] = x[i].x*fOz + xH1.x*fHz + xH2.x*fHz;
               v[5] = x[i].y*fOz + xH1.y*fHz + xH2.y*fHz;
-            }
-            if (EVFLAG) {
               vlist[n++] = i;
               vlist[n++] = iH1;
               vlist[n++] = iH2;
@@ -413,11 +412,11 @@
               v[3] -= x[j].x * dely * cforce;
               v[4] -= x[j].x * delz * cforce;
               v[5] -= x[j].y * delz * cforce;
+              vlist[n++] = j;
             }
-            if (EVFLAG) vlist[n++] = j;
 
           } else {
-            if (EVFLAG) key += 2;
+            if (VFLAG) key += 2;
 
             fdx = -delx*cforce;
             fdy = -dely*cforce;
@@ -452,8 +451,6 @@
               v[3] += x[j].x*fOy + xH1.x*fHy + xH2.x*fHy;
               v[4] += x[j].x*fOz + xH1.x*fHz + xH2.x*fHz;
               v[5] += x[j].y*fOz + xH1.y*fHz + xH2.y*fHz;
-            }
-            if (EVFLAG) {
               vlist[n++] = j;
               vlist[n++] = jH1;
               vlist[n++] = jH2;
@@ -461,7 +458,7 @@
           }
 
           if (EFLAG) {
-            if (CTABLE || rsq <= tabinnersq)
+            if (!CTABLE || rsq <= tabinnersq)
               ecoul = prefactor*erfc;
             else {
               table = etable[itable] + fraction*detable[itable];
diff -Naur lammps-19May17/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp lammps-20Jun17/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp
--- lammps-19May17/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp	2017-01-04 09:12:26.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -15,13 +15,14 @@
 #include <math.h>
 #include "pair_lj_long_tip4p_long_omp.h"
 #include "atom.h"
+#include "domain.h"
 #include "comm.h"
 #include "math_vector.h"
 #include "force.h"
 #include "neighbor.h"
-#include "neigh_list.h"
+#include "error.h"
 #include "memory.h"
-#include "domain.h"
+#include "neigh_list.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
@@ -719,25 +720,27 @@
 void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
 {
   const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
-  double * const * const f = thr->get_f();
-  const double * const q = atom->q;
-  const int * const type = atom->type;
+  dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+  const double * _noalias const q = atom->q;
+  const int * _noalias const type = atom->type;
+  const tagint * _noalias const tag = atom->tag;
   const int nlocal = atom->nlocal;
-  const double * const special_coul = force->special_coul;
-  const double * const special_lj = force->special_lj;
+  const double * _noalias const special_coul = force->special_coul;
+  const double * _noalias const special_lj = force->special_lj;
   const double qqrd2e = force->qqrd2e;
   const double cut_coulsqplus = (cut_coul+2.0*qdist)*(cut_coul+2.0*qdist);
+  const int vflag = vflag_global || vflag_atom;
 
   int i,j,ii,jj,jnum,itype,jtype,itable;
   int n,vlist[6];
   int key;
   int iH1,iH2,jH1,jH2;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fxtmp,fytmp,fztmp,evdwl,ecoul;
   double fraction,table;
   double r,r2inv,forcecoul,forcelj,cforce;
   double factor_coul;
   double grij,expm2,prefactor,t,erfc;
-  double fO[3],fH[3],fd[3],v[6];
+  double fOx,fOy,fOz,fHx,fHy,fHz,fdx,fdy,fdz,v[6];
   dbl3_t x1,x2,xH1,xH2;
   int *ilist,*jlist,*numneigh,**firstneigh;
   double rsq;
@@ -763,26 +766,25 @@
     itype = type[i];
     if (itype == typeO) {
       if (hneigh_thr[i].a < 0) {
-        iH1 = atom->map(atom->tag[i] + 1);
-        iH2 = atom->map(atom->tag[i] + 2);
+        iH1 = atom->map(tag[i] + 1);
+        iH2 = atom->map(tag[i] + 2);
         if (iH1 == -1 || iH2 == -1)
           error->one(FLERR,"TIP4P hydrogen is missing");
-        if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
+        if (type[iH1] != typeH || type[iH2] != typeH)
           error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
-        // set iH1,iH2 to index of closest image to O
+        // set iH1,iH2 to closest image to O
         iH1 = domain->closest_image(i,iH1);
         iH2 = domain->closest_image(i,iH2);
         compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
-        hneigh_thr[i].a = iH1;
-        hneigh_thr[i].b = iH2;
         hneigh_thr[i].t = 1;
-
+        hneigh_thr[i].b = iH2;
+        hneigh_thr[i].a = iH1;
       } else {
         iH1 = hneigh_thr[i].a;
         iH2 = hneigh_thr[i].b;
         if (hneigh_thr[i].t == 0) {
-          hneigh_thr[i].t = 1;
           compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
+          hneigh_thr[i].t = 1;
         }
       }
       x1 = newsite_thr[i];
@@ -790,13 +792,14 @@
 
     jlist = firstneigh[i];
     jnum = numneigh[i];
+    fxtmp=fytmp=fztmp=0.0;
     offseti = offset[itype];
     lj1i = lj1[itype]; lj2i = lj2[itype]; lj3i = lj3[itype]; lj4i = lj4[itype];
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       ni = sbmask(j);
-      factor_coul = special_coul[sbmask(j)];
+      factor_coul = special_coul[ni];
       j &= NEIGHMASK;
 
       delx = xtmp - x[j].x;
@@ -809,22 +812,22 @@
         r2inv = 1.0/rsq;
        	if (ORDER6) {					// long-range lj
           if (!LJTABLE || rsq <= tabinnerdispsq) {
-	    register double rn = r2inv*r2inv*r2inv;
-	    register double x2 = g2*rsq, a2 = 1.0/x2;
-	    x2 = a2*exp(-x2)*lj4i[jtype];
-	    if (ni == 0) {
-	      forcelj =
-	        (rn*=rn)*lj1i[jtype]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
-	      if (EFLAG)
-	        evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2;
-	    }
-	    else {					// special case
-	      register double f = special_lj[ni], t = rn*(1.0-f);
-	      forcelj = f*(rn *= rn)*lj1i[jtype]-
-	        g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype];
-	      if (EFLAG)
-	        evdwl = f*rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[jtype];
-	    }
+            register double rn = r2inv*r2inv*r2inv;
+            register double x2 = g2*rsq, a2 = 1.0/x2;
+            x2 = a2*exp(-x2)*lj4i[jtype];
+            if (ni == 0) {
+              forcelj =
+                (rn*=rn)*lj1i[jtype]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
+              if (EFLAG)
+                evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2;
+            }
+            else {					// special case
+              register double f = special_lj[ni], t = rn*(1.0-f);
+              forcelj = f*(rn *= rn)*lj1i[jtype]-
+                g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype];
+              if (EFLAG)
+                evdwl = f*rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[jtype];
+            }
           }
           else {                                        // table real space
             register union_int_float_t disp_t;
@@ -842,31 +845,31 @@
               if (EFLAG) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype];
             }
           }
-	}
-	else {						// cut lj
-	  register double rn = r2inv*r2inv*r2inv;
-	  if (ni == 0) {
-	    forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
-	    if (EFLAG) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype];
-	  }
-	  else {					// special case
-	    register double f = special_lj[ni];
-	    forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
-	    if (EFLAG)
-	      evdwl = f * (rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]);
-	  }
+        }
+        else {						// cut lj
+          register double rn = r2inv*r2inv*r2inv;
+          if (ni == 0) {
+            forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
+            if (EFLAG) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype];
+          }
+          else {					// special case
+            register double f = special_lj[ni];
+            forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
+            if (EFLAG)
+              evdwl = f * (rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]);
+          }
         }
 
         forcelj *= r2inv;
-	f[i][0] += delx*forcelj;
-	f[i][1] += dely*forcelj;
-	f[i][2] += delz*forcelj;
-	f[j][0] -= delx*forcelj;
-	f[j][1] -= dely*forcelj;
-	f[j][2] -= delz*forcelj;
+        fxtmp += delx*forcelj;
+        fytmp += dely*forcelj;
+        fztmp += delz*forcelj;
+        f[j].x -= delx*forcelj;
+        f[j].y -= dely*forcelj;
+        f[j].z -= delz*forcelj;
 
         if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1,
-				 evdwl,0.0,forcelj,delx,dely,delz,thr);
+                                 evdwl,0.0,forcelj,delx,dely,delz,thr);
       }
 
 
@@ -875,211 +878,215 @@
 
       if (rsq < cut_coulsqplus) {
         if (itype == typeO || jtype == typeO) {
-	  if (jtype == typeO) {
+          if (jtype == typeO) {
             if (hneigh_thr[j].a < 0) {
-              jH1 = atom->map(atom->tag[j] + 1);
-              jH2 = atom->map(atom->tag[j] + 2);
+              jH1 = atom->map(tag[j] + 1);
+              jH2 = atom->map(tag[j] + 2);
               if (jH1 == -1 || jH2 == -1)
                 error->one(FLERR,"TIP4P hydrogen is missing");
-              if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
+              if (type[jH1] != typeH || type[jH2] != typeH)
                 error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
               // set jH1,jH2 to closest image to O
               jH1 = domain->closest_image(j,jH1);
               jH2 = domain->closest_image(j,jH2);
               compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
-              hneigh_thr[j].a = jH1;
-              hneigh_thr[j].b = jH2;
               hneigh_thr[j].t = 1;
-
+              hneigh_thr[j].b = jH2;
+              hneigh_thr[j].a = jH1;
             } else {
               jH1 = hneigh_thr[j].a;
               jH2 = hneigh_thr[j].b;
               if (hneigh_thr[j].t == 0) {
-                hneigh_thr[j].t = 1;
                 compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
+                hneigh_thr[j].t = 1;
               }
             }
             x2 = newsite_thr[j];
-	  } else x2 = x[j];
-	  delx = x1.x - x2.x;
-	  dely = x1.y - x2.y;
-	  delz = x1.z - x2.z;
-	  rsq = delx*delx + dely*dely + delz*delz;
+          } else x2 = x[j];
+          delx = x1.x - x2.x;
+          dely = x1.y - x2.y;
+          delz = x1.z - x2.z;
+          rsq = delx*delx + dely*dely + delz*delz;
         }
 
-	// test current rsq against cutoff and compute Coulombic force
+        // test current rsq against cutoff and compute Coulombic force
 
         if (rsq < cut_coulsq && ORDER1) {
-	  r2inv = 1.0 / rsq;
-	  if (!CTABLE || rsq <= tabinnersq) {
-	    r = sqrt(rsq);
-	    grij = g_ewald * r;
-	    expm2 = exp(-grij*grij);
-	    t = 1.0 / (1.0 + EWALD_P*grij);
-	    erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-	    prefactor = qqrd2e * qtmp*q[j]/r;
-	    forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
-	    if (factor_coul < 1.0) {
-	      forcecoul -= (1.0-factor_coul)*prefactor;
-	    }
-	  } else {
-	    union_int_float_t rsq_lookup;
-	    rsq_lookup.f = rsq;
-	    itable = rsq_lookup.i & ncoulmask;
-	    itable >>= ncoulshiftbits;
-	    fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
-	    table = ftable[itable] + fraction*dftable[itable];
-	    forcecoul = qtmp*q[j] * table;
-	    if (factor_coul < 1.0) {
-	      table = ctable[itable] + fraction*dctable[itable];
-	      prefactor = qtmp*q[j] * table;
-	      forcecoul -= (1.0-factor_coul)*prefactor;
-	    }
-	  }
+          r2inv = 1.0 / rsq;
+          if (!CTABLE || rsq <= tabinnersq) {
+            r = sqrt(rsq);
+            grij = g_ewald * r;
+            expm2 = exp(-grij*grij);
+            t = 1.0 / (1.0 + EWALD_P*grij);
+            erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+            prefactor = qqrd2e * qtmp*q[j]/r;
+            forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+            if (factor_coul < 1.0) {
+              forcecoul -= (1.0-factor_coul)*prefactor;
+            }
+          } else {
+            union_int_float_t rsq_lookup;
+            rsq_lookup.f = rsq;
+            itable = rsq_lookup.i & ncoulmask;
+            itable >>= ncoulshiftbits;
+            fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
+            table = ftable[itable] + fraction*dftable[itable];
+            forcecoul = qtmp*q[j] * table;
+            if (factor_coul < 1.0) {
+              table = ctable[itable] + fraction*dctable[itable];
+              prefactor = qtmp*q[j] * table;
+              forcecoul -= (1.0-factor_coul)*prefactor;
+            }
+          }
 
-	  cforce = forcecoul * r2inv;
+          cforce = forcecoul * r2inv;
 
-	  //if (evflag) ev_tally(i,j,nlocal,newton_pair,
+          //if (evflag) ev_tally(i,j,nlocal,newton_pair,
           //		       evdwl,0.0,cforce,delx,dely,delz);
 
-	  // if i,j are not O atoms, force is applied directly
-	  // if i or j are O atoms, force is on fictitious atom & partitioned
-	  // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
-	  // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
-	  // preserves total force and torque on water molecule
-	  // virial = sum(r x F) where each water's atoms are near xi and xj
-	  // vlist stores 2,4,6 atoms whose forces contribute to virial
-
-	  n = 0;
-          key = 0;
-
-	  if (itype != typeO) {
-	    f[i][0] += delx * cforce;
-	    f[i][1] += dely * cforce;
-	    f[i][2] += delz * cforce;
+          // if i,j are not O atoms, force is applied directly
+          // if i or j are O atoms, force is on fictitious atom & partitioned
+          // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+          // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+          // preserves total force and torque on water molecule
+          // virial = sum(r x F) where each water's atoms are near xi and xj
+          // vlist stores 2,4,6 atoms whose forces contribute to virial
+
+          if (EVFLAG && vflag) {
+            n = 0;
+            key = 0;
+          }
+
+          if (itype != typeO) {
+            fxtmp += delx * cforce;
+            fytmp += dely * cforce;
+            fztmp += delz * cforce;
 
-            if (EVFLAG) {
+            if (EVFLAG && vflag) {
               v[0] = x[i].x * delx * cforce;
               v[1] = x[i].y * dely * cforce;
               v[2] = x[i].z * delz * cforce;
               v[3] = x[i].x * dely * cforce;
               v[4] = x[i].x * delz * cforce;
               v[5] = x[i].y * delz * cforce;
+              vlist[n++] = i;
             }
-          vlist[n++] = i;
 
-	  } else {
-            key += 1;
-            fd[0] = delx*cforce;
-            fd[1] = dely*cforce;
-            fd[2] = delz*cforce;
-
-            fO[0] = fd[0]*(1 - alpha);
-            fO[1] = fd[1]*(1 - alpha);
-            fO[2] = fd[2]*(1 - alpha);
-
-            fH[0] = 0.5 * alpha * fd[0];
-            fH[1] = 0.5 * alpha * fd[1];
-            fH[2] = 0.5 * alpha * fd[2];
-
-            f[i][0] += fO[0];
-            f[i][1] += fO[1];
-            f[i][2] += fO[2];
-
-            f[iH1][0] += fH[0];
-            f[iH1][1] += fH[1];
-            f[iH1][2] += fH[2];
-
-            f[iH2][0] += fH[0];
-            f[iH2][1] += fH[1];
-            f[iH2][2] += fH[2];
+          } else {
+            if (EVFLAG && vflag) key++;
+            fdx = delx*cforce;
+            fdy = dely*cforce;
+            fdz = delz*cforce;
+
+            fOx = fdx*(1 - alpha);
+            fOy = fdy*(1 - alpha);
+            fOz = fdz*(1 - alpha);
+
+            fHx = 0.5 * alpha * fdx;
+            fHy = 0.5 * alpha * fdy;
+            fHz = 0.5 * alpha * fdz;
+
+            fxtmp += fOx;
+            fytmp += fOy;
+            fztmp += fOz;
+
+            f[iH1].x += fHx;
+            f[iH1].y += fHy;
+            f[iH1].z += fHz;
+
+            f[iH2].x += fHx;
+            f[iH2].y += fHy;
+            f[iH2].z += fHz;
 
-	    if (EVFLAG) {
+            if (EVFLAG && vflag) {
               xH1 = x[iH1];
               xH2 = x[iH2];
-	      v[0] = x[i].x*fO[0] + xH1.x*fH[0] + xH2.x*fH[0];
-	      v[1] = x[i].y*fO[1] + xH1.y*fH[1] + xH2.y*fH[1];
-	      v[2] = x[i].z*fO[2] + xH1.z*fH[2] + xH2.z*fH[2];
-	      v[3] = x[i].x*fO[1] + xH1.x*fH[1] + xH2.x*fH[1];
-	      v[4] = x[i].x*fO[2] + xH1.x*fH[2] + xH2.x*fH[2];
-	      v[5] = x[i].y*fO[2] + xH1.y*fH[2] + xH2.y*fH[2];
-	    }
-	    vlist[n++] = i;
-	    vlist[n++] = iH1;
-	    vlist[n++] = iH2;
-  	  }
-
-	  if (jtype != typeO) {
-	    f[j][0] -= delx * cforce;
-	    f[j][1] -= dely * cforce;
-	    f[j][2] -= delz * cforce;
-
-	    if (EVFLAG) {
-	      v[0] -= x[j].x * delx * cforce;
-	      v[1] -= x[j].y * dely * cforce;
-	      v[2] -= x[j].z * delz * cforce;
-	      v[3] -= x[j].x * dely * cforce;
-	      v[4] -= x[j].x * delz * cforce;
-	      v[5] -= x[j].y * delz * cforce;
-            }
-	    vlist[n++] = j;
-
-	  } else {
-            key += 2;
-
-	    fd[0] = -delx*cforce;
-	    fd[1] = -dely*cforce;
-	    fd[2] = -delz*cforce;
-
-            fO[0] = fd[0]*(1 - alpha);
-            fO[1] = fd[1]*(1 - alpha);
-            fO[2] = fd[2]*(1 - alpha);
-
-            fH[0] = 0.5 * alpha * fd[0];
-            fH[1] = 0.5 * alpha * fd[1];
-            fH[2] = 0.5 * alpha * fd[2];
-
-	    f[j][0] += fO[0];
-	    f[j][1] += fO[1];
-	    f[j][2] += fO[2];
-
-	    f[jH1][0] += fH[0];
-	    f[jH1][1] += fH[1];
-	    f[jH1][2] += fH[2];
-
-	    f[jH2][0] += fH[0];
-	    f[jH2][1] += fH[1];
-	    f[jH2][2] += fH[2];
+              v[0] = x[i].x*fOx + xH1.x*fHx + xH2.x*fHx;
+              v[1] = x[i].y*fOy + xH1.y*fHy + xH2.y*fHy;
+              v[2] = x[i].z*fOz + xH1.z*fHz + xH2.z*fHz;
+              v[3] = x[i].x*fOy + xH1.x*fHy + xH2.x*fHy;
+              v[4] = x[i].x*fOz + xH1.x*fHz + xH2.x*fHz;
+              v[5] = x[i].y*fOz + xH1.y*fHz + xH2.y*fHz;
+              vlist[n++] = i;
+              vlist[n++] = iH1;
+              vlist[n++] = iH2;
+            }
+          }
+
+          if (jtype != typeO) {
+            f[j].x -= delx * cforce;
+            f[j].y -= dely * cforce;
+            f[j].z -= delz * cforce;
+
+            if (EVFLAG && vflag) {
+              v[0] -= x[j].x * delx * cforce;
+              v[1] -= x[j].y * dely * cforce;
+              v[2] -= x[j].z * delz * cforce;
+              v[3] -= x[j].x * dely * cforce;
+              v[4] -= x[j].x * delz * cforce;
+              v[5] -= x[j].y * delz * cforce;
+              vlist[n++] = j;
+            }
+
+          } else {
+            if (EVFLAG && vflag) key += 2;
+
+            fdx = -delx*cforce;
+            fdy = -dely*cforce;
+            fdz = -delz*cforce;
+
+            fOx = fdx*(1 - alpha);
+            fOy = fdy*(1 - alpha);
+            fOz = fdz*(1 - alpha);
 
-	    if (EVFLAG) {
+            fHx = 0.5 * alpha * fdx;
+            fHy = 0.5 * alpha * fdy;
+            fHz = 0.5 * alpha * fdz;
+
+            f[j].x += fOx;
+            f[j].y += fOy;
+            f[j].z += fOz;
+
+            f[jH1].x += fHx;
+            f[jH1].y += fHy;
+            f[jH1].z += fHz;
+
+            f[jH2].x += fHx;
+            f[jH2].y += fHy;
+            f[jH2].z += fHz;
+
+            if (EVFLAG && vflag) {
               xH1 = x[jH1];
               xH2 = x[jH2];
-	      v[0] += x[j].x*fO[0] + xH1.x*fH[0] + xH2.x*fH[0];
-	      v[1] += x[j].y*fO[1] + xH1.y*fH[1] + xH2.y*fH[1];
-	      v[2] += x[j].z*fO[2] + xH1.z*fH[2] + xH2.z*fH[2];
-	      v[3] += x[j].x*fO[1] + xH1.x*fH[1] + xH2.x*fH[1];
-	      v[4] += x[j].x*fO[2] + xH1.x*fH[2] + xH2.x*fH[2];
-	      v[5] += x[j].y*fO[2] + xH1.y*fH[2] + xH2.y*fH[2];
-            }
-      	    vlist[n++] = j;
-	    vlist[n++] = jH1;
-	    vlist[n++] = jH2;
-	  }
-
-	  if (EFLAG) {
-	    if (!CTABLE || rsq <= tabinnersq)
-	      ecoul = prefactor*erfc;
-	    else {
-	      table = etable[itable] + fraction*detable[itable];
-	      ecoul = qtmp*q[j] * table;
-	    }
-	    if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+              v[0] += x[j].x*fOx + xH1.x*fHx + xH2.x*fHx;
+              v[1] += x[j].y*fOy + xH1.y*fHy + xH2.y*fHy;
+              v[2] += x[j].z*fOz + xH1.z*fHz + xH2.z*fHz;
+              v[3] += x[j].x*fOy + xH1.x*fHy + xH2.x*fHy;
+              v[4] += x[j].x*fOz + xH1.x*fHz + xH2.x*fHz;
+              v[5] += x[j].y*fOz + xH1.y*fHz + xH2.y*fHz;
+              vlist[n++] = j;
+              vlist[n++] = jH1;
+              vlist[n++] = jH2;
+            }
+          }
+
+          if (EFLAG) {
+            if (!CTABLE || rsq <= tabinnersq)
+              ecoul = prefactor*erfc;
+            else {
+              table = etable[itable] + fraction*detable[itable];
+              ecoul = qtmp*q[j] * table;
+            }
+            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
           } else ecoul = 0.0;
 
           if (EVFLAG) ev_tally_list_thr(this,key,vlist,v,ecoul,alpha,thr);
-	}
+        }
       }
     }
+    f[i].x += fxtmp;
+    f[i].y += fytmp;
+    f[i].z += fztmp;
   }
 }
 
@@ -1090,11 +1097,12 @@
   double rsq, r2inv, forcecoul = 0.0, forcelj, cforce;
 
   const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
-  double * const * const f = thr->get_f();
-  const double * const q = atom->q;
-  const int * const type = atom->type;
-  const double * const special_coul = force->special_coul;
-  const double * const special_lj = force->special_lj;
+  dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+  const double * _noalias const q = atom->q;
+  const int * _noalias const type = atom->type;
+  const tagint * _noalias const tag = atom->tag;
+  const double * _noalias const special_coul = force->special_coul;
+  const double * _noalias const special_lj = force->special_lj;
   const double qqrd2e = force->qqrd2e;
   const double cut_coulsqplus = (cut_coul+2.0*qdist)*(cut_coul+2.0*qdist);
 
@@ -1111,8 +1119,8 @@
 
   int i,j,ii,jj,jnum,itype,jtype;
   int iH1,iH2,jH1,jH2;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
-  double fO[3],fH[3],fd[3];
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fxtmp,fytmp,fztmp;
+  double fOx,fOy,fOz,fHx,fHy,fHz,fdx,fdy,fdz;
   dbl3_t x1,x2;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
@@ -1131,22 +1139,35 @@
     ytmp = x[i].y;
     ztmp = x[i].z;
     itype = type[i];
+ 
+    // if atom I = water O, set x1 = offset charge site
+    // else x1 = x of atom I
+    // NOTE: to make this part thread safe, we need to
+    // make sure that the hneigh_thr[][] entries only get
+    // updated, when all data is in place. worst case,
+    // some calculation is repeated, but since the results
+    // will be the same, there is no race condition.
     if (itype == typeO) {
       if (hneigh_thr[i].a < 0) {
-        hneigh_thr[i].a = iH1 = atom->map(atom->tag[i] + 1);
-        hneigh_thr[i].b = iH2 = atom->map(atom->tag[i] + 2);
-        hneigh_thr[i].t = 1;
+        iH1 = atom->map(tag[i] + 1);
+        iH2 = atom->map(tag[i] + 2);
         if (iH1 == -1 || iH2 == -1)
           error->one(FLERR,"TIP4P hydrogen is missing");
-        if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
+        if (type[iH1] != typeH || type[iH2] != typeH)
           error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+        // set iH1,iH2 to index of closest image to O
+        iH1 = domain->closest_image(i,iH1);
+        iH2 = domain->closest_image(i,iH2);
         compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
+        hneigh_thr[i].t = 1;
+        hneigh_thr[i].b = iH2;
+        hneigh_thr[i].a = iH1;
       } else {
         iH1 = hneigh_thr[i].a;
         iH2 = hneigh_thr[i].b;
         if (hneigh_thr[i].t == 0) {
-          hneigh_thr[i].t = 1;
           compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
+          hneigh_thr[i].t = 1;
         }
       }
       x1 = newsite_thr[i];
@@ -1155,6 +1176,7 @@
     jlist = firstneigh[i];
     jnum = numneigh[i];
     lj1i = lj1[itype]; lj2i = lj2[itype];
+    fxtmp=fytmp=fztmp=0.0;
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
@@ -1169,12 +1191,12 @@
 
       if (rsq < cut_ljsq[itype][jtype] && rsq < cut_out_off_sq ) {  // lj
         r2inv = 1.0/rsq;
-	register double rn = r2inv*r2inv*r2inv;
-	if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
-	else {					// special case
-	  register double f = special_lj[ni];
-	  forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
-	 }
+        register double rn = r2inv*r2inv*r2inv;
+        if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
+        else {					// special case
+          register double f = special_lj[ni];
+          forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
+        }
 
         if (rsq > cut_out_on_sq) {                        // switching
           register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
@@ -1182,12 +1204,12 @@
         }
 
         forcelj *= r2inv;
-	f[i][0] += delx*forcelj;
-	f[i][1] += dely*forcelj;
-	f[i][2] += delz*forcelj;
-	f[j][0] -= delx*forcelj;
-	f[j][1] -= dely*forcelj;
-	f[j][2] -= delz*forcelj;
+        fxtmp += delx*forcelj;
+        fytmp += dely*forcelj;
+        fztmp += delz*forcelj;
+        f[j].x -= delx*forcelj;
+        f[j].y -= dely*forcelj;
+        f[j].z -= delz*forcelj;
       }
 
 
@@ -1196,36 +1218,41 @@
 
       if (rsq < cut_coulsqplus && order1) {
         if (itype == typeO || jtype == typeO) {
-	  if (jtype == typeO) {
+          if (jtype == typeO) {
             if (hneigh_thr[j].a < 0) {
-              hneigh_thr[j].a = jH1 = atom->map(atom->tag[j] + 1);
-              hneigh_thr[j].b = jH2 = atom->map(atom->tag[j] + 2);
-              hneigh_thr[j].t = 1;
+              jH1 = atom->map(tag[j] + 1);
+              jH2 = atom->map(tag[j] + 2);
               if (jH1 == -1 || jH2 == -1)
                 error->one(FLERR,"TIP4P hydrogen is missing");
-              if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
+              if (type[jH1] != typeH || type[jH2] != typeH)
                 error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+              // set jH1,jH2 to closest image to O
+              jH1 = domain->closest_image(j,jH1);
+              jH2 = domain->closest_image(j,jH2);
               compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
+              hneigh_thr[j].t = 1;
+              hneigh_thr[j].b = jH2;
+              hneigh_thr[j].a = jH1;
             } else {
               jH1 = hneigh_thr[j].a;
               jH2 = hneigh_thr[j].b;
               if (hneigh_thr[j].t == 0) {
-                hneigh_thr[j].t = 1;
                 compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
+                hneigh_thr[j].t = 1;
               }
             }
             x2 = newsite_thr[j];
-	  } else x2 = x[j];
-	  delx = x1.x - x2.x;
-	  dely = x1.y - x2.y;
-	  delz = x1.z - x2.z;
-	  rsq = delx*delx + dely*dely + delz*delz;
+          } else x2 = x[j];
+          delx = x1.x - x2.x;
+          dely = x1.y - x2.y;
+          delz = x1.z - x2.z;
+          rsq = delx*delx + dely*dely + delz*delz;
         }
 
-	// test current rsq against cutoff and compute Coulombic force
+        // test current rsq against cutoff and compute Coulombic force
 
         if (rsq < cut_coulsq && rsq < cut_out_off_sq) {
-	  r2inv = 1.0 / rsq;
+          r2inv = 1.0 / rsq;
           qri = qqrd2e*qtmp;
           if (ni == 0) forcecoul = qri*q[j]*sqrt(r2inv);
           else {
@@ -1237,83 +1264,86 @@
             forcecoul  *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
           }
 
-	  cforce = forcecoul * r2inv;
+          cforce = forcecoul * r2inv;
 
-	  //if (evflag) ev_tally(i,j,nlocal,newton_pair,
+          //if (evflag) ev_tally(i,j,nlocal,newton_pair,
           //		       evdwl,0.0,cforce,delx,dely,delz);
 
-	  // if i,j are not O atoms, force is applied directly
-	  // if i or j are O atoms, force is on fictitious atom & partitioned
-	  // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
-	  // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
-	  // preserves total force and torque on water molecule
-	  // virial = sum(r x F) where each water's atoms are near xi and xj
-	  // vlist stores 2,4,6 atoms whose forces contribute to virial
-
-	  if (itype != typeO) {
-	    f[i][0] += delx * cforce;
-	    f[i][1] += dely * cforce;
-	    f[i][2] += delz * cforce;
-
-	  } else {
-            fd[0] = delx*cforce;
-            fd[1] = dely*cforce;
-            fd[2] = delz*cforce;
-
-            fO[0] = fd[0]*(1 - alpha);
-            fO[1] = fd[1]*(1 - alpha);
-            fO[2] = fd[2]*(1 - alpha);
-
-            fH[0] = 0.5 * alpha * fd[0];
-            fH[1] = 0.5 * alpha * fd[1];
-            fH[2] = 0.5 * alpha * fd[2];
-
-            f[i][0] += fO[0];
-            f[i][1] += fO[1];
-            f[i][2] += fO[2];
-
-            f[iH1][0] += fH[0];
-            f[iH1][1] += fH[1];
-            f[iH1][2] += fH[2];
-
-            f[iH2][0] += fH[0];
-            f[iH2][1] += fH[1];
-            f[iH2][2] += fH[2];
-          }
-
-	  if (jtype != typeO) {
-	    f[j][0] -= delx * cforce;
-	    f[j][1] -= dely * cforce;
-	    f[j][2] -= delz * cforce;
-
-	  } else {
-	    fd[0] = -delx*cforce;
-	    fd[1] = -dely*cforce;
-	    fd[2] = -delz*cforce;
-
-            fO[0] = fd[0]*(1 - alpha);
-            fO[1] = fd[1]*(1 - alpha);
-            fO[2] = fd[2]*(1 - alpha);
-
-            fH[0] = 0.5 * alpha * fd[0];
-            fH[1] = 0.5 * alpha * fd[1];
-            fH[2] = 0.5 * alpha * fd[2];
-
-	    f[j][0] += fO[0];
-	    f[j][1] += fO[1];
-	    f[j][2] += fO[2];
-
-	    f[jH1][0] += fH[0];
-	    f[jH1][1] += fH[1];
-	    f[jH1][2] += fH[2];
-
-	    f[jH2][0] += fH[0];
-	    f[jH2][1] += fH[1];
-	    f[jH2][2] += fH[2];
+          // if i,j are not O atoms, force is applied directly
+          // if i or j are O atoms, force is on fictitious atom & partitioned
+          // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+          // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+          // preserves total force and torque on water molecule
+          // virial = sum(r x F) where each water's atoms are near xi and xj
+          // vlist stores 2,4,6 atoms whose forces contribute to virial
+
+          if (itype != typeO) {
+            fxtmp += delx * cforce;
+            fytmp += dely * cforce;
+            fztmp += delz * cforce;
+
+          } else {
+            fdx = delx*cforce;
+            fdy = dely*cforce;
+            fdz = delz*cforce;
+
+            fOx = fdx*(1 - alpha);
+            fOy = fdy*(1 - alpha);
+            fOz = fdz*(1 - alpha);
+
+            fHx = 0.5 * alpha * fdx;
+            fHy = 0.5 * alpha * fdy;
+            fHz = 0.5 * alpha * fdz;
+
+            fxtmp += fOx;
+            fytmp += fOy;
+            fztmp += fOz;
+
+            f[iH1].x += fHx;
+            f[iH1].y += fHy;
+            f[iH1].z += fHz;
+
+            f[iH2].x += fHx;
+            f[iH2].y += fHy;
+            f[iH2].z += fHz;
+          }
+
+          if (jtype != typeO) {
+            f[j].x -= delx * cforce;
+            f[j].y -= dely * cforce;
+            f[j].z -= delz * cforce;
+
+          } else {
+            fdx = -delx*cforce;
+            fdy = -dely*cforce;
+            fdz = -delz*cforce;
+
+            fOx = fdx*(1 - alpha);
+            fOy = fdy*(1 - alpha);
+            fOz = fdz*(1 - alpha);
+
+            fHx = 0.5 * alpha * fdx;
+            fHy = 0.5 * alpha * fdy;
+            fHz = 0.5 * alpha * fdz;
+
+            f[j].x += fOx;
+            f[j].y += fOy;
+            f[j].z += fOz;
+
+            f[jH1].x += fHx;
+            f[jH1].y += fHy;
+            f[jH1].z += fHz;
+
+            f[jH2].x += fHx;
+            f[jH2].y += fHy;
+            f[jH2].z += fHz;
           }
-	}
+        }
       }
     }
+    f[i].x += fxtmp;
+    f[i].y += fytmp;
+    f[i].z += fztmp;
   }
 }
 
@@ -1324,11 +1354,12 @@
   double rsq, r2inv, forcecoul,forcelj, cforce;
 
   const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
-  double * const * const f = thr->get_f();
-  const double * const q = atom->q;
-  const int * const type = atom->type;
-  const double * const special_coul = force->special_coul;
-  const double * const special_lj = force->special_lj;
+  dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+  const double * _noalias const q = atom->q;
+  const int * _noalias const type = atom->type;
+  const tagint * _noalias const tag = atom->tag;
+  const double * _noalias const special_coul = force->special_coul;
+  const double * _noalias const special_lj = force->special_lj;
   const double qqrd2e = force->qqrd2e;
 
   const double cut_coulsqplus = (cut_coul+2.0*qdist)*(cut_coul+2.0*qdist);
@@ -1348,8 +1379,8 @@
 
   int i,j,ii,jj,jnum,itype,jtype;
   int iH1,iH2,jH1,jH2;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
-  double fO[3],fH[3],fd[3];
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fxtmp,fytmp,fztmp;
+  double fOx,fOy,fOz,fHx,fHy,fHz,fdx,fdy,fdz;
   dbl3_t x1,x2;
   int *ilist,*jlist,*numneigh,**firstneigh;
   double qri;
@@ -1372,20 +1403,25 @@
     itype = type[i];
     if (itype == typeO) {
       if (hneigh_thr[i].a < 0) {
-        hneigh_thr[i].a = iH1 = atom->map(atom->tag[i] + 1);
-        hneigh_thr[i].b = iH2 = atom->map(atom->tag[i] + 2);
-        hneigh_thr[i].t = 1;
+        iH1 = atom->map(tag[i] + 1);
+        iH2 = atom->map(tag[i] + 2);
         if (iH1 == -1 || iH2 == -1)
           error->one(FLERR,"TIP4P hydrogen is missing");
-        if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
+        if (type[iH1] != typeH || type[iH2] != typeH)
           error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+        // set iH1,iH2 to index of closest image to O
+        iH1 = domain->closest_image(i,iH1);
+        iH2 = domain->closest_image(i,iH2);
         compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
+        hneigh_thr[i].t = 1;
+        hneigh_thr[i].b = iH2;
+        hneigh_thr[i].a = iH1;
       } else {
         iH1 = hneigh_thr[i].a;
         iH2 = hneigh_thr[i].b;
         if (hneigh_thr[i].t == 0) {
-          hneigh_thr[i].t = 1;
           compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
+          hneigh_thr[i].t = 1;
         }
       }
       x1 = newsite_thr[i];
@@ -1394,6 +1430,7 @@
     jlist = firstneigh[i];
     jnum = numneigh[i];
     lj1i = lj1[itype]; lj2i = lj2[itype];
+    fxtmp = fytmp = fztmp = 0.0;
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
@@ -1408,12 +1445,12 @@
 
       if (rsq < cut_ljsq[itype][jtype] && rsq >= cut_in_off_sq && rsq <= cut_out_off_sq ) {  // lj
         r2inv = 1.0/rsq;
-	register double rn = r2inv*r2inv*r2inv;
-	if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
-	else {					// special case
-	  register double f = special_lj[ni];
-	  forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
-	 }
+        register double rn = r2inv*r2inv*r2inv;
+        if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
+        else {					// special case
+          register double f = special_lj[ni];
+          forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
+        }
 
         if (rsq < cut_in_on_sq) {                                // switching
           register double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
@@ -1425,12 +1462,12 @@
         }
 
         forcelj *= r2inv;
-	f[i][0] += delx*forcelj;
-	f[i][1] += dely*forcelj;
-	f[i][2] += delz*forcelj;
-	f[j][0] -= delx*forcelj;
-	f[j][1] -= dely*forcelj;
-	f[j][2] -= delz*forcelj;
+        fxtmp += delx*forcelj;
+        fytmp += dely*forcelj;
+        fztmp += delz*forcelj;
+        f[j].x -= delx*forcelj;
+        f[j].y -= dely*forcelj;
+        f[j].z -= delz*forcelj;
       }
 
 
@@ -1439,36 +1476,41 @@
 
       if (rsq < cut_coulsqplus && order1) {
         if (itype == typeO || jtype == typeO) {
-	  if (jtype == typeO) {
+          if (jtype == typeO) {
             if (hneigh_thr[j].a < 0) {
-              hneigh_thr[j].a = jH1 = atom->map(atom->tag[j] + 1);
-              hneigh_thr[j].b = jH2 = atom->map(atom->tag[j] + 2);
-              hneigh_thr[j].t = 1;
+              jH1 = atom->map(tag[j] + 1);
+              jH2 = atom->map(tag[j] + 2);
               if (jH1 == -1 || jH2 == -1)
                 error->one(FLERR,"TIP4P hydrogen is missing");
-              if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
+              if (type[jH1] != typeH || type[jH2] != typeH)
                 error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+              // set jH1,jH2 to closest image to O
+              jH1 = domain->closest_image(j,jH1);
+              jH2 = domain->closest_image(j,jH2);
               compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
+              hneigh_thr[j].t = 1;
+              hneigh_thr[j].b = jH2;
+              hneigh_thr[j].a = jH1;
             } else {
               jH1 = hneigh_thr[j].a;
               jH2 = hneigh_thr[j].b;
               if (hneigh_thr[j].t == 0) {
-                hneigh_thr[j].t = 1;
                 compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
+                hneigh_thr[j].t = 1;
               }
             }
             x2 = newsite_thr[j];
-	  } else x2 = x[j];
-	  delx = x1.x - x2.x;
-	  dely = x1.y - x2.y;
-	  delz = x1.z - x2.z;
-	  rsq = delx*delx + dely*dely + delz*delz;
+          } else x2 = x[j];
+          delx = x1.x - x2.x;
+          dely = x1.y - x2.y;
+          delz = x1.z - x2.z;
+          rsq = delx*delx + dely*dely + delz*delz;
         }
 
-	// test current rsq against cutoff and compute Coulombic force
+        // test current rsq against cutoff and compute Coulombic force
 
         if (rsq < cut_coulsq &&  rsq >= cut_in_off_sq && rsq <= cut_out_off_sq) {
-	  r2inv = 1.0 / rsq;
+          r2inv = 1.0 / rsq;
           qri = qqrd2e*qtmp;
           if (ni == 0) forcecoul = qri*q[j]*sqrt(r2inv);
           else {
@@ -1484,83 +1526,86 @@
             forcecoul  *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
           }
 
-	  cforce = forcecoul * r2inv;
+          cforce = forcecoul * r2inv;
 
-	  //if (evflag) ev_tally(i,j,nlocal,newton_pair,
+          //if (evflag) ev_tally(i,j,nlocal,newton_pair,
           //		       evdwl,0.0,cforce,delx,dely,delz);
 
-	  // if i,j are not O atoms, force is applied directly
-	  // if i or j are O atoms, force is on fictitious atom & partitioned
-	  // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
-	  // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
-	  // preserves total force and torque on water molecule
-	  // virial = sum(r x F) where each water's atoms are near xi and xj
-	  // vlist stores 2,4,6 atoms whose forces contribute to virial
-
-	  if (itype != typeO) {
-	    f[i][0] += delx * cforce;
-	    f[i][1] += dely * cforce;
-	    f[i][2] += delz * cforce;
-
-	  } else {
-            fd[0] = delx*cforce;
-            fd[1] = dely*cforce;
-            fd[2] = delz*cforce;
-
-            fO[0] = fd[0]*(1 - alpha);
-            fO[1] = fd[1]*(1 - alpha);
-            fO[2] = fd[2]*(1 - alpha);
-
-            fH[0] = 0.5 * alpha * fd[0];
-            fH[1] = 0.5 * alpha * fd[1];
-            fH[2] = 0.5 * alpha * fd[2];
-
-            f[i][0] += fO[0];
-            f[i][1] += fO[1];
-            f[i][2] += fO[2];
-
-            f[iH1][0] += fH[0];
-            f[iH1][1] += fH[1];
-            f[iH1][2] += fH[2];
-
-            f[iH2][0] += fH[0];
-            f[iH2][1] += fH[1];
-            f[iH2][2] += fH[2];
-          }
-
-	  if (jtype != typeO) {
-	    f[j][0] -= delx * cforce;
-	    f[j][1] -= dely * cforce;
-	    f[j][2] -= delz * cforce;
-
-	  } else {
-	    fd[0] = -delx*cforce;
-	    fd[1] = -dely*cforce;
-	    fd[2] = -delz*cforce;
-
-            fO[0] = fd[0]*(1 - alpha);
-            fO[1] = fd[1]*(1 - alpha);
-            fO[2] = fd[2]*(1 - alpha);
-
-            fH[0] = 0.5 * alpha * fd[0];
-            fH[1] = 0.5 * alpha * fd[1];
-            fH[2] = 0.5 * alpha * fd[2];
-
-	    f[j][0] += fO[0];
-	    f[j][1] += fO[1];
-	    f[j][2] += fO[2];
-
-	    f[jH1][0] += fH[0];
-	    f[jH1][1] += fH[1];
-	    f[jH1][2] += fH[2];
-
-	    f[jH2][0] += fH[0];
-	    f[jH2][1] += fH[1];
-	    f[jH2][2] += fH[2];
+          // if i,j are not O atoms, force is applied directly
+          // if i or j are O atoms, force is on fictitious atom & partitioned
+          // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+          // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+          // preserves total force and torque on water molecule
+          // virial = sum(r x F) where each water's atoms are near xi and xj
+          // vlist stores 2,4,6 atoms whose forces contribute to virial
+
+          if (itype != typeO) {
+            fxtmp += delx * cforce;
+            fytmp += dely * cforce;
+            fztmp += delz * cforce;
+
+          } else {
+            fdx = delx*cforce;
+            fdy = dely*cforce;
+            fdz = delz*cforce;
+
+            fOx = fdx*(1 - alpha);
+            fOy = fdy*(1 - alpha);
+            fOz = fdz*(1 - alpha);
+
+            fHx = 0.5 * alpha * fdx;
+            fHy = 0.5 * alpha * fdy;
+            fHz = 0.5 * alpha * fdz;
+
+            fxtmp += fOx;
+            fytmp += fOy;
+            fztmp += fOz;
+
+            f[iH1].x += fHx;
+            f[iH1].y += fHy;
+            f[iH1].z += fHz;
+
+            f[iH2].x += fHx;
+            f[iH2].y += fHy;
+            f[iH2].z += fHz;
+          }
+
+          if (jtype != typeO) {
+            f[j].x -= delx * cforce;
+            f[j].y -= dely * cforce;
+            f[j].z -= delz * cforce;
+
+          } else {
+            fdx = -delx*cforce;
+            fdy = -dely*cforce;
+            fdz = -delz*cforce;
+
+            fOx = fdx*(1 - alpha);
+            fOy = fdy*(1 - alpha);
+            fOz = fdz*(1 - alpha);
+
+            fHx = 0.5 * alpha * fdx;
+            fHy = 0.5 * alpha * fdy;
+            fHz = 0.5 * alpha * fdz;
+
+            f[j].x += fOx;
+            f[j].y += fOy;
+            f[j].z += fOz;
+
+            f[jH1].x += fHx;
+            f[jH1].y += fHy;
+            f[jH1].z += fHz;
+
+            f[jH2].x += fHx;
+            f[jH2].y += fHy;
+            f[jH2].z += fHz;
           }
-	}
+        }
       }
     }
+    f[i].x += fxtmp;
+    f[i].y += fytmp;
+    f[i].z += fztmp;
   }
 }
 
@@ -1572,25 +1617,28 @@
 {
   double evdwl,ecoul,fvirial;
   evdwl = ecoul = 0.0;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
+  double r2inv,forcecoul,forcelj,cforce, respa_coul, respa_lj, frespa;
+  double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz;
+  double v[6];
+  dbl3_t x1,x2,xH1,xH2;
 
   const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
-  double * const * const f = thr->get_f();
-  const double * const q = atom->q;
-  const int * const type = atom->type;
+  dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+  const double * _noalias const q = atom->q;
+  const int * _noalias const type = atom->type;
+  const tagint * _noalias const tag = atom->tag;
   const int nlocal = atom->nlocal;
-  const double * const special_coul = force->special_coul;
-  const double * const special_lj = force->special_lj;
+  const double * _noalias const special_coul = force->special_coul;
+  const double * _noalias const special_lj = force->special_lj;
   const double qqrd2e = force->qqrd2e;
   const double cut_coulsqplus = (cut_coul+2.0*qdist)*(cut_coul+2.0*qdist);
-
+  const int vflag = vflag_atom || vflag_global;
+  
   int i,j,ii,jj,jnum,itype,jtype;
   int n,vlist[6];
   int key;
   int iH1,iH2,jH1,jH2;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
-  double r2inv,forcecoul,forcelj,cforce, respa_coul, respa_lj, frespa;
-  double fO[3],fH[3],fd[3],v[6],xH1[3],xH2[3];
-  dbl3_t x1,x2;
   int *ilist,*jlist,*numneigh,**firstneigh;
   double rsq,qri;
   int respa_flag;
@@ -1606,6 +1654,8 @@
   const double cut_in_off_sq = cut_in_off*cut_in_off;
   const double cut_in_on_sq = cut_in_on*cut_in_on;
 
+  double fxtmp,fytmp,fztmp;
+
   ilist = listouter->ilist;
   numneigh = listouter->numneigh;
   firstneigh = listouter->firstneigh;
@@ -1622,20 +1672,25 @@
     itype = type[i];
     if (itype == typeO) {
       if (hneigh_thr[i].a < 0) {
-        hneigh_thr[i].a = iH1 = atom->map(atom->tag[i] + 1);
-        hneigh_thr[i].b = iH2 = atom->map(atom->tag[i] + 2);
-        hneigh_thr[i].t = 1;
+        iH1 = atom->map(tag[i] + 1);
+        iH2 = atom->map(tag[i] + 2);
         if (iH1 == -1 || iH2 == -1)
           error->one(FLERR,"TIP4P hydrogen is missing");
-        if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
+        if (type[iH1] != typeH || type[iH2] != typeH)
           error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+        // set iH1,iH2 to closest image to O
+        iH1 = domain->closest_image(i,iH1);
+        iH2 = domain->closest_image(i,iH2);
+        hneigh_thr[i].t = 1;
+        hneigh_thr[i].b = iH2;
+        hneigh_thr[i].a = iH1;
         compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
       } else {
         iH1 = hneigh_thr[i].a;
         iH2 = hneigh_thr[i].b;
         if (hneigh_thr[i].t == 0) {
-          hneigh_thr[i].t = 1;
           compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
+          hneigh_thr[i].t = 1;
         }
       }
       x1 = newsite_thr[i];
@@ -1670,8 +1725,8 @@
         r2inv = 1.0/rsq;
         register double rn = r2inv*r2inv*r2inv;
         if (respa_flag) respa_lj = ni == 0 ?                 // correct for respa
-            frespa*rn*(rn*lj1i[jtype]-lj2i[jtype]) :
-            frespa*rn*(rn*lj1i[jtype]-lj2i[jtype])*special_lj[ni];
+                          frespa*rn*(rn*lj1i[jtype]-lj2i[jtype]) :
+                          frespa*rn*(rn*lj1i[jtype]-lj2i[jtype])*special_lj[ni];
         if (ORDER6) {                                        // long-range form
           if (!ndisptablebits || rsq <= tabinnerdispsq) {
             register double x2 = g2*rsq, a2 = 1.0/x2;
@@ -1719,17 +1774,17 @@
         }
 
         forcelj *= r2inv;
-	f[i][0] += delx*forcelj;
-	f[i][1] += dely*forcelj;
-	f[i][2] += delz*forcelj;
-	f[j][0] -= delx*forcelj;
-	f[j][1] -= dely*forcelj;
-	f[j][2] -= delz*forcelj;
+        fxtmp += delx*forcelj;
+        fytmp += dely*forcelj;
+        fztmp += delz*forcelj;
+        f[j].x -= delx*forcelj;
+        f[j].y -= dely*forcelj;
+        f[j].z -= delz*forcelj;
 
         if (EVFLAG) {
           fvirial = forcelj + respa_lj*r2inv;
           ev_tally_thr(this,i,j,nlocal,/*newton_pair = */ 1,
-		       evdwl,0.0,fvirial,delx,dely,delz, thr);
+                       evdwl,0.0,fvirial,delx,dely,delz, thr);
         }
       }
 
@@ -1739,33 +1794,38 @@
 
       if (rsq < cut_coulsqplus) {
         if (itype == typeO || jtype == typeO) {
-	  if (jtype == typeO) {
+          if (jtype == typeO) {
             if (hneigh_thr[j].a < 0) {
-              hneigh_thr[j].a = jH1 = atom->map(atom->tag[j] + 1);
-              hneigh_thr[j].b = jH2 = atom->map(atom->tag[j] + 2);
-              hneigh_thr[j].t = 1;
+              jH1 = atom->map(tag[j] + 1);
+              jH2 = atom->map(tag[j] + 2);
               if (jH1 == -1 || jH2 == -1)
                 error->one(FLERR,"TIP4P hydrogen is missing");
-              if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
+              if (type[jH1] != typeH || type[jH2] != typeH)
                 error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+              // set jH1,jH2 to closest image to O
+              jH1 = domain->closest_image(j,jH1);
+              jH2 = domain->closest_image(j,jH2);
               compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
+              hneigh_thr[j].t = 1;
+              hneigh_thr[j].b = jH2;
+              hneigh_thr[j].a = jH1;
             } else {
               jH1 = hneigh_thr[j].a;
               jH2 = hneigh_thr[j].b;
               if (hneigh_thr[j].t == 0) {
-                hneigh_thr[j].t = 1;
                 compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
+                hneigh_thr[j].t = 1;
               }
             }
             x2 = newsite_thr[j];
-	  } else x2 = x[j];
-	  delx = x1.x - x2.x;
-	  dely = x1.y - x2.y;
-	  delz = x1.z - x2.z;
-	  rsq = delx*delx + dely*dely + delz*delz;
+          } else x2 = x[j];
+          delx = x1.x - x2.x;
+          dely = x1.y - x2.y;
+          delz = x1.z - x2.z;
+          rsq = delx*delx + dely*dely + delz*delz;
         }
 
-	// test current rsq against cutoff and compute Coulombic force
+        // test current rsq against cutoff and compute Coulombic force
         if ((rsq < cut_coulsq) && ORDER1) {
 
           frespa = 1.0;                                       // check whether and how to compute respa corrections
@@ -1819,161 +1879,165 @@
           fvirial = (forcecoul + respa_coul) * r2inv;
 
           // if i,j are not O atoms, force is applied directly
-	  // if i or j are O atoms, force is on fictitious atom & partitioned
-	  // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
-	  // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
-	  // preserves total force and torque on water molecule
-	  // virial = sum(r x F) where each water's atoms are near xi and xj
-	  // vlist stores 2,4,6 atoms whose forces contribute to virial
-
-	  n = 0;
-          key = 0;
-
-	  if (itype != typeO) {
-	    f[i][0] += delx * cforce;
-            f[i][1] += dely * cforce;
-	    f[i][2] += delz * cforce;
+          // if i or j are O atoms, force is on fictitious atom & partitioned
+          // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+          // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+          // preserves total force and torque on water molecule
+          // virial = sum(r x F) where each water's atoms are near xi and xj
+          // vlist stores 2,4,6 atoms whose forces contribute to virial
+
+          if (EVFLAG && vflag) {
+            n = 0;
+            key = 0;
+          }
+
+          if (itype != typeO) {
+            fxtmp += delx * cforce;
+            fytmp += dely * cforce;
+            fztmp += delz * cforce;
 
-            if (EVFLAG) {
+            if (EVFLAG && vflag) {
               v[0] = x[i].x * delx * fvirial;
               v[1] = x[i].y * dely * fvirial;
               v[2] = x[i].z * delz * fvirial;
               v[3] = x[i].x * dely * fvirial;
               v[4] = x[i].x * delz * fvirial;
               v[5] = x[i].y * delz * fvirial;
+              vlist[n++] = i;
+            }
+
+          } else {
+            if (EVFLAG && vflag) key += 1;
+
+            fdx = delx*cforce;
+            fdy = dely*cforce;
+            fdz = delz*cforce;
+
+            fOx = fdx*(1 - alpha);
+            fOy = fdy*(1 - alpha);
+            fOz = fdz*(1 - alpha);
+
+            fHx = 0.5*alpha * fdx;
+            fHy = 0.5*alpha * fdy;
+            fHz = 0.5*alpha * fdz;
+
+            fxtmp += fOx;
+            fytmp += fOy;
+            fztmp += fOz;
+
+            f[iH1].x += fHx;
+            f[iH1].y += fHy;
+            f[iH1].z += fHz;
+
+            f[iH2].x += fHx;
+            f[iH2].y += fHy;
+            f[iH2].z += fHz;
+
+            if (EVFLAG && vflag) {
+              xH1 = x[iH1];
+              xH2 = x[iH2];
+
+              fdx = delx*fvirial;
+              fdy = dely*fvirial;
+              fdz = delz*fvirial;
+
+              fOx = fdx*(1 - alpha);
+              fOy = fdy*(1 - alpha);
+              fOz = fdz*(1 - alpha);
+
+              fHx = 0.5 * alpha * fdx;
+              fHy = 0.5 * alpha * fdy;
+              fHz = 0.5 * alpha * fdz;
+
+              v[0] = x[i].x*fOx + xH1.x*fHx + xH2.x*fHx;
+              v[1] = x[i].y*fOy + xH1.y*fHy + xH2.y*fHy;
+              v[2] = x[i].z*fOz + xH1.z*fHz + xH2.z*fHz;
+              v[3] = x[i].x*fOy + xH1.x*fHy + xH2.x*fHy;
+              v[4] = x[i].x*fOz + xH1.x*fHz + xH2.x*fHz;
+              v[5] = x[i].y*fOz + xH1.y*fHz + xH2.y*fHz;
+              vlist[n++] = i;
+              vlist[n++] = iH1;
+              vlist[n++] = iH2;
             }
-          vlist[n++] = i;
+          }
+
+          if (jtype != typeO) {
+            f[j].x -= delx * cforce;
+            f[j].y -= dely * cforce;
+            f[j].z -= delz * cforce;
+
+            if (EVFLAG && vflag) {
+              v[0] -= x[j].x * delx * fvirial;
+              v[1] -= x[j].y * dely * fvirial;
+              v[2] -= x[j].z * delz * fvirial;
+              v[3] -= x[j].x * dely * fvirial;
+              v[4] -= x[j].x * delz * fvirial;
+              v[5] -= x[j].y * delz * fvirial;
+              vlist[n++] = j;
+            }
+
+          } else {
+            if (EVFLAG && vflag) key += 2;
 
-	  } else {
-            key += 1;
-            fd[0] = delx*cforce;
-            fd[1] = dely*cforce;
-            fd[2] = delz*cforce;
-
-            fO[0] = fd[0]*(1 - alpha);
-            fO[1] = fd[1]*(1 - alpha);
-            fO[2] = fd[2]*(1 - alpha);
-
-            fH[0] = 0.5 * alpha * fd[0];
-            fH[1] = 0.5 * alpha * fd[1];
-            fH[2] = 0.5 * alpha * fd[2];
-
-            f[i][0] += fO[0];
-            f[i][1] += fO[1];
-            f[i][2] += fO[2];
-
-            f[iH1][0] += fH[0];
-            f[iH1][1] += fH[1];
-            f[iH1][2] += fH[2];
-
-            f[iH2][0] += fH[0];
-            f[iH2][1] += fH[1];
-            f[iH2][2] += fH[2];
-
-	    if (EVFLAG) {
-
-              fd[0] = delx*fvirial;
-              fd[1] = dely*fvirial;
-              fd[2] = delz*fvirial;
-
-              fO[0] = fd[0]*(1 - alpha);
-              fO[1] = fd[1]*(1 - alpha);
-              fO[2] = fd[2]*(1 - alpha);
-
-              fH[0] = 0.5 * alpha * fd[0];
-              fH[1] = 0.5 * alpha * fd[1];
-              fH[2] = 0.5 * alpha * fd[2];
-
-	      domain->closest_image(&x[i].x,&x[iH1].x,xH1);
-	      domain->closest_image(&x[i].x,&x[iH2].x,xH2);
-
-	      v[0] = x[i].x*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
-	      v[1] = x[i].y*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
-	      v[2] = x[i].z*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
-	      v[3] = x[i].x*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
-	      v[4] = x[i].x*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
-	      v[5] = x[i].y*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
-	    }
-	    vlist[n++] = i;
-	    vlist[n++] = iH1;
-	    vlist[n++] = iH2;
-  	  }
-
-	  if (jtype != typeO) {
-	    f[j][0] -= delx * cforce;
-	    f[j][1] -= dely * cforce;
-	    f[j][2] -= delz * cforce;
-
-	    if (EVFLAG) {
-	      v[0] -= x[j].x * delx * fvirial;
-	      v[1] -= x[j].y * dely * fvirial;
-	      v[2] -= x[j].z * delz * fvirial;
-	      v[3] -= x[j].x * dely * fvirial;
-	      v[4] -= x[j].x * delz * fvirial;
-	      v[5] -= x[j].y * delz * fvirial;
-            }
-	    vlist[n++] = j;
-
-	  } else {
-            key += 2;
-
-	    fd[0] = -delx*cforce;
-	    fd[1] = -dely*cforce;
-	    fd[2] = -delz*cforce;
-
-            fO[0] = fd[0]*(1 - alpha);
-            fO[1] = fd[1]*(1 - alpha);
-            fO[2] = fd[2]*(1 - alpha);
-
-            fH[0] = 0.5 * alpha * fd[0];
-            fH[1] = 0.5 * alpha * fd[1];
-            fH[2] = 0.5 * alpha * fd[2];
-
-	    f[j][0] += fO[0];
-	    f[j][1] += fO[1];
-	    f[j][2] += fO[2];
-
-	    f[jH1][0] += fH[0];
-	    f[jH1][1] += fH[1];
-	    f[jH1][2] += fH[2];
-
-	    f[jH2][0] += fH[0];
-	    f[jH2][1] += fH[1];
-	    f[jH2][2] += fH[2];
-
-	    if (EVFLAG) {
-
-	      fd[0] = -delx*fvirial;
-	      fd[1] = -dely*fvirial;
-	      fd[2] = -delz*fvirial;
-
-              fO[0] = fd[0]*(1 - alpha);
-              fO[1] = fd[1]*(1 - alpha);
-              fO[2] = fd[2]*(1 - alpha);
-
-              fH[0] = 0.5 * alpha * fd[0];
-              fH[1] = 0.5 * alpha * fd[1];
-              fH[2] = 0.5 * alpha * fd[2];
-
-	      domain->closest_image(&x[j].x,&x[jH1].x,xH1);
-	      domain->closest_image(&x[j].x,&x[jH2].x,xH2);
-
-	      v[0] += x[j].x*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
-	      v[1] += x[j].y*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
-	      v[2] += x[j].z*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
-	      v[3] += x[j].x*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
-	      v[4] += x[j].x*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
-	      v[5] += x[j].y*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
-            }
-      	    vlist[n++] = j;
-	    vlist[n++] = jH1;
-	    vlist[n++] = jH2;
-	  }
+            fdx = -delx*cforce;
+            fdy = -dely*cforce;
+            fdz = -delz*cforce;
+
+            fOx = fdx*(1 - alpha);
+            fOy = fdy*(1 - alpha);
+            fOz = fdz*(1 - alpha);
+
+            fHx = 0.5 * alpha * fdx;
+            fHy = 0.5 * alpha * fdy;
+            fHz = 0.5 * alpha * fdz;
+
+            f[j].x += fOx;
+            f[j].y += fOy;
+            f[j].z += fOz;
+
+            f[jH1].x += fHx;
+            f[jH1].y += fHy;
+            f[jH1].z += fHz;
+
+            f[jH2].x += fHx;
+            f[jH2].y += fHy;
+            f[jH2].z += fHz;
+
+            if (EVFLAG && vflag) {
+              xH1 = x[jH1];
+              xH2 = x[jH2];
+
+              fdx = -delx*fvirial;
+              fdy = -dely*fvirial;
+              fdz = -delz*fvirial;
+
+              fOx = fdx*(1 - alpha);
+              fOy = fdy*(1 - alpha);
+              fOz = fdz*(1 - alpha);
+
+              fHx = 0.5 * alpha * fdx;
+              fHy = 0.5 * alpha * fdy;
+              fHz = 0.5 * alpha * fdz;
+
+              v[0] += x[j].x*fOx + xH1.x*fHx + xH2.x*fHx;
+              v[1] += x[j].y*fOy + xH1.y*fHy + xH2.y*fHy;
+              v[2] += x[j].z*fOz + xH1.z*fHz + xH2.z*fHz;
+              v[3] += x[j].x*fOy + xH1.x*fHy + xH2.x*fHy;
+              v[4] += x[j].x*fOz + xH1.x*fHz + xH2.x*fHz;
+              v[5] += x[j].y*fOz + xH1.y*fHz + xH2.y*fHz;
+              vlist[n++] = j;
+              vlist[n++] = jH1;
+              vlist[n++] = jH2;
+            }
+          }
 
           if (EVFLAG) ev_tally_list_thr(this,key,vlist,v,ecoul,alpha,thr);
         }
       }
     }
+    f[i].x += fxtmp;
+    f[i].y += fytmp;
+    f[i].z += fztmp;
   }
 }
 
diff -Naur lammps-19May17/src/USER-OMP/pair_lj_sf_omp.cpp lammps-20Jun17/src/USER-OMP/pair_lj_sf_omp.cpp
--- lammps-19May17/src/USER-OMP/pair_lj_sf_omp.cpp	2015-10-30 14:04:06.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/pair_lj_sf_omp.cpp	1969-12-31 17:00:00.000000000 -0700
@@ -1,164 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   This software is distributed under the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: Axel Kohlmeyer (Temple U)
-------------------------------------------------------------------------- */
-
-#include <math.h>
-#include "pair_lj_sf_omp.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-
-#include "suffix.h"
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-PairLJShiftedForceOMP::PairLJShiftedForceOMP(LAMMPS *lmp) :
-  PairLJShiftedForce(lmp), ThrOMP(lmp, THR_PAIR)
-{
-  suffix_flag |= Suffix::OMP;
-  respa_enable = 0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJShiftedForceOMP::compute(int eflag, int vflag)
-{
-  if (eflag || vflag) {
-    ev_setup(eflag,vflag);
-  } else evflag = vflag_fdotr = 0;
-
-  const int nall = atom->nlocal + atom->nghost;
-  const int nthreads = comm->nthreads;
-  const int inum = list->inum;
-
-#if defined(_OPENMP)
-#pragma omp parallel default(none) shared(eflag,vflag)
-#endif
-  {
-    int ifrom, ito, tid;
-
-    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
-    ThrData *thr = fix->get_thr(tid);
-    thr->timer(Timer::START);
-    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
-
-    if (evflag) {
-      if (eflag) {
-        if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
-        else eval<1,1,0>(ifrom, ito, thr);
-      } else {
-        if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
-        else eval<1,0,0>(ifrom, ito, thr);
-      }
-    } else {
-      if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
-      else eval<0,0,0>(ifrom, ito, thr);
-    }
-
-    thr->timer(Timer::PAIR);
-    reduce_thr(this, eflag, vflag, thr);
-  } // end of omp parallel region
-}
-
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
-void PairLJShiftedForceOMP::eval(int iifrom, int iito, ThrData * const thr)
-{
-  int i,j,ii,jj,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double t,rsq,r2inv,r6inv,forcelj,factor_lj;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 0.0;
-
-  const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
-  dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
-  const int * _noalias const type = atom->type;
-  const int nlocal = atom->nlocal;
-  const double * _noalias const special_lj = force->special_lj;
-  double fxtmp,fytmp,fztmp;
-
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // loop over neighbors of my atoms
-
-  for (ii = iifrom; ii < iito; ++ii) {
-
-    i = ilist[ii];
-    xtmp = x[i].x;
-    ytmp = x[i].y;
-    ztmp = x[i].z;
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-    fxtmp=fytmp=fztmp=0.0;
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j].x;
-      dely = ytmp - x[j].y;
-      delz = ztmp - x[j].z;
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-        r2inv = 1.0/rsq;
-        r6inv = r2inv*r2inv*r2inv;
-        t = sqrt(rsq)/cut[itype][jtype];
-
-        forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]) -
-          t*foffset[itype][jtype];
-
-        fpair = factor_lj*forcelj*r2inv;
-
-        fxtmp += delx*fpair;
-        fytmp += dely*fpair;
-        fztmp += delz*fpair;
-        if (NEWTON_PAIR || j < nlocal) {
-          f[j].x -= delx*fpair;
-          f[j].y -= dely*fpair;
-          f[j].z -= delz*fpair;
-        }
-
-        if (EFLAG) {
-          evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) +
-            (t-1.0)*foffset[itype][jtype] - offset[itype][jtype];
-          evdwl *= factor_lj;
-        }
-
-        if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,
-                                 evdwl,0.0,fpair,delx,dely,delz,thr);
-      }
-    }
-    f[i].x += fxtmp;
-    f[i].y += fytmp;
-    f[i].z += fztmp;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJShiftedForceOMP::memory_usage()
-{
-  double bytes = memory_usage_thr();
-  bytes += PairLJShiftedForce::memory_usage();
-
-  return bytes;
-}
diff -Naur lammps-19May17/src/USER-OMP/pair_lj_sf_omp.h lammps-20Jun17/src/USER-OMP/pair_lj_sf_omp.h
--- lammps-19May17/src/USER-OMP/pair_lj_sf_omp.h	2012-10-02 14:00:06.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/pair_lj_sf_omp.h	1969-12-31 17:00:00.000000000 -0700
@@ -1,48 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: Axel Kohlmeyer (Temple U)
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-
-PairStyle(lj/sf/omp,PairLJShiftedForceOMP)
-
-#else
-
-#ifndef LMP_PAIR_LJ_SF_OMP_H
-#define LMP_PAIR_LJ_SF_OMP_H
-
-#include "pair_lj_sf.h"
-#include "thr_omp.h"
-
-namespace LAMMPS_NS {
-
-class PairLJShiftedForceOMP : public PairLJShiftedForce, public ThrOMP {
-
- public:
-  PairLJShiftedForceOMP(class LAMMPS *);
-
-  virtual void compute(int, int);
-  virtual double memory_usage();
-
- private:
-  template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
-  void eval(int ifrom, int ito, ThrData * const thr);
-};
-
-}
-
-#endif
-#endif
diff -Naur lammps-19May17/src/USER-OMP/pair_lj_smooth_linear_omp.h lammps-20Jun17/src/USER-OMP/pair_lj_smooth_linear_omp.h
--- lammps-19May17/src/USER-OMP/pair_lj_smooth_linear_omp.h	2012-10-02 14:00:06.000000000 -0600
+++ lammps-20Jun17/src/USER-OMP/pair_lj_smooth_linear_omp.h	2017-06-15 11:13:46.229555000 -0600
@@ -18,6 +18,7 @@
 #ifdef PAIR_CLASS
 
 PairStyle(lj/smooth/linear/omp,PairLJSmoothLinearOMP)
+PairStyle(lj/sf/omp,PairLJSmoothLinearOMP)
 
 #else
 
diff -Naur lammps-19May17/src/USER-OMP/pair_reaxc_omp.cpp lammps-20Jun17/src/USER-OMP/pair_reaxc_omp.cpp
--- lammps-19May17/src/USER-OMP/pair_reaxc_omp.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/pair_reaxc_omp.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,603 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Hasan Metin Aktulga, Purdue University
+   (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
+   Per-atom energy/virial added by Ray Shan (Sandia)
+   Fix reax/c/bonds and fix reax/c/species for pair_style reax/c added by
+   	Ray Shan (Sandia)
+------------------------------------------------------------------------- */
+
+#include "pair_reaxc_omp.h"
+#include "atom.h"
+#include "update.h"
+#include "force.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "modify.h"
+#include "fix.h"
+#include "fix_reaxc.h"
+#include "citeme.h"
+#include "memory.h"
+#include "error.h"
+#include "timer.h"
+
+#include "reaxc_types.h"
+#include "reaxc_allocate.h"
+#include "reaxc_control.h"
+#include "reaxc_ffield.h"
+#include "reaxc_forces_omp.h"
+#include "reaxc_init_md_omp.h"
+#include "reaxc_io_tools.h"
+#include "reaxc_list.h"
+#include "reaxc_lookup.h"
+#include "reaxc_reset_tools.h"
+#include "reaxc_tool_box.h"
+#include "reaxc_traj.h"
+#include "reaxc_vector.h"
+#include "fix_reaxc_bonds.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+#ifdef OMP_TIMING
+double ompTimingData[LASTTIMINGINDEX];
+int ompTimingCount[LASTTIMINGINDEX];
+int ompTimingCGCount[LASTTIMINGINDEX];
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+PairReaxCOMP::PairReaxCOMP(LAMMPS *lmp) : PairReaxC(lmp), ThrOMP(lmp, THR_PAIR)
+{
+  suffix_flag |= Suffix::OMP;
+  system->pair_ptr = this;
+
+  num_nbrs_offset = NULL;
+
+#ifdef OMP_TIMING
+  for (int i=0;i<LASTTIMINGINDEX;i++) {
+    ompTimingData[i] = 0;
+    ompTimingCount[i] = 0;
+    ompTimingCGCount[i] = 0;
+  }
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairReaxCOMP::~PairReaxCOMP()
+{
+  reax_list * bonds = lists+BONDS;
+  for (int i=0; i<bonds->num_intrs; ++i)
+    sfree(bonds->select.bond_list[i].bo_data.CdboReduction, "CdboReduction");
+
+  memory->destroy(num_nbrs_offset);
+
+#ifdef OMP_TIMING
+  int myrank;
+
+  MPI_Comm_rank(mpi_data->world,&myrank);
+
+  // Write screen output
+  if (timer->has_full() && myrank == 0 && screen) {
+    fprintf(screen,"\n\nWrite_Lists    took %11.3lf seconds", ompTimingData[COMPUTEWLINDEX]);
+
+    fprintf(screen,"\n\nCompute_Forces took %11.3lf seconds:", ompTimingData[COMPUTEINDEX]);
+    fprintf(screen,"\n ->Initial Forces: %11.3lf seconds", ompTimingData[COMPUTEIFINDEX]);
+    fprintf(screen,"\n ->Bond Order:     %11.3lf seconds", ompTimingData[COMPUTEBOINDEX]);
+    fprintf(screen,"\n ->Atom Energy:    %11.3lf seconds", ompTimingData[COMPUTEATOMENERGYINDEX]);
+    fprintf(screen,"\n ->Bond:           %11.3lf seconds", ompTimingData[COMPUTEBONDSINDEX]);
+    fprintf(screen,"\n ->Hydrogen bonds: %11.3lf seconds", ompTimingData[COMPUTEHBONDSINDEX]);
+    fprintf(screen,"\n ->Torsion Angles: %11.3lf seconds", ompTimingData[COMPUTETORSIONANGLESBOINDEX]);
+    fprintf(screen,"\n ->Valence Angles: %11.3lf seconds", ompTimingData[COMPUTEVALENCEANGLESBOINDEX]);
+    fprintf(screen,"\n ->Non-Bonded For: %11.3lf seconds", ompTimingData[COMPUTENBFINDEX]);
+    fprintf(screen,"\n ->Total Forces:   %11.3lf seconds", ompTimingData[COMPUTETFINDEX]);
+
+    fprintf(screen,"\n\nfixQEQ:          %11.3lf seconds", ompTimingData[COMPUTEQEQINDEX]);
+    fprintf(screen,"\n ->QEQ init:       %11.3lf seconds", ompTimingData[COMPUTEINITMVINDEX]);
+
+    double avg = double(ompTimingCGCount[COMPUTECG1INDEX]) / double(ompTimingCount[COMPUTECG1INDEX]);
+    fprintf(screen,"\n ->QEQ CG1:        %11.3lf seconds with %4.1lf iterations on average.", ompTimingData[COMPUTECG1INDEX], avg);
+
+    avg = double(ompTimingCGCount[COMPUTECG2INDEX]) / double(ompTimingCount[COMPUTECG2INDEX]);
+    fprintf(screen,"\n ->QEQ CG2:        %11.3lf seconds with %4.1lf iterations on average.", ompTimingData[COMPUTECG2INDEX], avg);
+    fprintf(screen,"\n ->QEQ CalcQ:      %11.3lf seconds\n", ompTimingData[COMPUTECALCQINDEX]);
+  }
+
+  // Write logfile output
+  if (timer->has_full() && myrank == 0 && logfile) {
+    fprintf(logfile,"\n\nWrite_Lists    took %11.3lf seconds", ompTimingData[COMPUTEWLINDEX]);
+
+    fprintf(logfile,"\n\nCompute_Forces took %11.3lf seconds:", ompTimingData[COMPUTEINDEX]);
+    fprintf(logfile,"\n ->Initial Forces: %11.3lf seconds", ompTimingData[COMPUTEIFINDEX]);
+    fprintf(logfile,"\n ->Bond Order:     %11.3lf seconds", ompTimingData[COMPUTEBOINDEX]);
+    fprintf(logfile,"\n ->Atom Energy:    %11.3lf seconds", ompTimingData[COMPUTEATOMENERGYINDEX]);
+    fprintf(logfile,"\n ->Bond:           %11.3lf seconds", ompTimingData[COMPUTEBONDSINDEX]);
+    fprintf(logfile,"\n ->Hydrogen bonds: %11.3lf seconds", ompTimingData[COMPUTEHBONDSINDEX]);
+    fprintf(logfile,"\n ->Torsion Angles: %11.3lf seconds", ompTimingData[COMPUTETORSIONANGLESBOINDEX]);
+    fprintf(logfile,"\n ->Valence Angles: %11.3lf seconds", ompTimingData[COMPUTEVALENCEANGLESBOINDEX]);
+    fprintf(logfile,"\n ->Non-Bonded For: %11.3lf seconds", ompTimingData[COMPUTENBFINDEX]);
+    fprintf(logfile,"\n ->Total Forces:   %11.3lf seconds", ompTimingData[COMPUTETFINDEX]);
+
+    fprintf(logfile,"\n\nfixQEQ:          %11.3lf seconds", ompTimingData[COMPUTEQEQINDEX]);
+    fprintf(logfile,"\n ->QEQ init:       %11.3lf seconds", ompTimingData[COMPUTEINITMVINDEX]);
+
+    double avg = double(ompTimingCGCount[COMPUTECG1INDEX]) / double(ompTimingCount[COMPUTECG1INDEX]);
+    fprintf(logfile,"\n ->QEQ CG1:        %11.3lf seconds with %4.1lf iterations on average.", ompTimingData[COMPUTECG1INDEX], avg);
+
+    avg = double(ompTimingCGCount[COMPUTECG2INDEX]) / double(ompTimingCount[COMPUTECG2INDEX]);
+    fprintf(logfile,"\n ->QEQ CG2:        %11.3lf seconds with %4.1lf iterations on average.", ompTimingData[COMPUTECG2INDEX], avg);
+    fprintf(logfile,"\n ->QEQ CalcQ:      %11.3lf seconds\n", ompTimingData[COMPUTECALCQINDEX]);
+  }
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairReaxCOMP::compute(int eflag, int vflag)
+{
+  double evdwl,ecoul;
+  double t_start, t_end;
+
+  // communicate num_bonds once every reneighboring
+  // 2 num arrays stored by fix, grab ptr to them
+
+  if (neighbor->ago == 0) comm->forward_comm_fix(fix_reax);
+  int *num_bonds = fix_reax->num_bonds;
+  int *num_hbonds = fix_reax->num_hbonds;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else ev_unset();
+
+  if (vflag_global) control->virial = 1;
+  else control->virial = 0;
+
+  system->n = atom->nlocal; // my atoms
+  system->N = atom->nlocal + atom->nghost; // mine + ghosts
+  system->bigN = static_cast<int> (atom->natoms);  // all atoms in the system
+
+  system->big_box.V = 0;
+  system->big_box.box_norms[0] = 0;
+  system->big_box.box_norms[1] = 0;
+  system->big_box.box_norms[2] = 0;
+  if( comm->me == 0 ) t_start = MPI_Wtime();
+  // setup data structures
+
+  setup();
+
+  Reset( system, control, data, workspace, &lists, world );
+
+  // Why not update workspace like in MPI-only code?
+  // Using the MPI-only way messes up the hb energy
+  //workspace->realloc.num_far = write_reax_lists();
+  write_reax_lists();
+
+  // timing for filling in the reax lists
+  if( comm->me == 0 ) {
+    t_end = MPI_Wtime();
+    data->timing.nbrs = t_end - t_start;
+  }
+
+  // forces
+
+#ifdef OMP_TIMING
+  double startTimeBase,endTimeBase;
+  startTimeBase = MPI_Wtime();
+#endif
+
+  Compute_ForcesOMP(system,control,data,workspace,&lists,out_control,mpi_data);
+  read_reax_forces(vflag);
+
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTEINDEX] += (endTimeBase-startTimeBase);
+#endif
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static)
+#endif
+  for(int k = 0; k < system->N; ++k) {
+    num_bonds[k] = system->my_atoms[k].num_bonds;
+    num_hbonds[k] = system->my_atoms[k].num_hbonds;
+  }
+
+  // energies and pressure
+
+  if (eflag_global) {
+    evdwl += data->my_en.e_bond;
+    evdwl += data->my_en.e_ov;
+    evdwl += data->my_en.e_un;
+    evdwl += data->my_en.e_lp;
+    evdwl += data->my_en.e_ang;
+    evdwl += data->my_en.e_pen;
+    evdwl += data->my_en.e_coa;
+    evdwl += data->my_en.e_hb;
+    evdwl += data->my_en.e_tor;
+    evdwl += data->my_en.e_con;
+    evdwl += data->my_en.e_vdW;
+
+    ecoul += data->my_en.e_ele;
+    ecoul += data->my_en.e_pol;
+
+    // Store the different parts of the energy
+    // in a list for output by compute pair command
+
+    pvector[0] = data->my_en.e_bond;
+    pvector[1] = data->my_en.e_ov + data->my_en.e_un;
+    pvector[2] = data->my_en.e_lp;
+    pvector[3] = 0.0;
+    pvector[4] = data->my_en.e_ang;
+    pvector[5] = data->my_en.e_pen;
+    pvector[6] = data->my_en.e_coa;
+    pvector[7] = data->my_en.e_hb;
+    pvector[8] = data->my_en.e_tor;
+    pvector[9] = data->my_en.e_con;
+    pvector[10] = data->my_en.e_vdW;
+    pvector[11] = data->my_en.e_ele;
+    pvector[12] = 0.0;
+    pvector[13] = data->my_en.e_pol;
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+
+// Set internal timestep counter to that of LAMMPS
+
+  data->step = update->ntimestep;
+
+  Output_Results( system, control, data, &lists, out_control, mpi_data );
+
+  // populate tmpid and tmpbo arrays for fix reax/c/species
+  int i, j;
+
+  if(fixspecies_flag) {
+    if (system->N > nmax) {
+      memory->destroy(tmpid);
+      memory->destroy(tmpbo);
+      nmax = system->N;
+      memory->create(tmpid,nmax,MAXSPECBOND,"pair:tmpid");
+      memory->create(tmpbo,nmax,MAXSPECBOND,"pair:tmpbo");
+    }
+
+#if defined(_OPENMP)
+#pragma omp parallel for collapse(2) schedule(static) default(shared)
+#endif
+    for (i = 0; i < system->N; i ++)
+      for (j = 0; j < MAXSPECBOND; j ++) {
+        tmpbo[i][j] = 0.0;
+        tmpid[i][j] = 0;
+      }
+
+    FindBond();
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairReaxCOMP::init_style( )
+{
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair reax/c/omp requires atom attribute q");
+
+  // firstwarn = 1;
+
+  int iqeq = modify->find_fix_by_style("qeq/reax/omp");
+  if (iqeq < 0 && qeqflag == 1)
+    error->all(FLERR,"Pair reax/c/omp requires use of fix qeq/reax/omp");
+
+  system->n = atom->nlocal; // my atoms
+  system->N = atom->nlocal + atom->nghost; // mine + ghosts
+  system->bigN = static_cast<int> (atom->natoms);  // all atoms in the system
+  system->wsize = comm->nprocs;
+
+  system->big_box.V = 0;
+  system->big_box.box_norms[0] = 0;
+  system->big_box.box_norms[1] = 0;
+  system->big_box.box_norms[2] = 0;
+
+  if (atom->tag_enable == 0)
+    error->all(FLERR,"Pair style reax/c/omp requires atom IDs");
+  if (force->newton_pair == 0)
+    error->all(FLERR,"Pair style reax/c/omp requires newton pair on");
+
+  // need a half neighbor list w/ Newton off and ghost neighbors
+  // built whenever re-neighboring occurs
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->newton = 2;
+  neighbor->requests[irequest]->ghost = 1;
+
+  cutmax = MAX3(control->nonb_cut, control->hbond_cut, 2*control->bond_cut);
+
+  for( int i = 0; i < LIST_N; ++i )
+    lists[i].allocated = 0;
+
+  if (fix_reax == NULL) {
+    char **fixarg = new char*[3];
+    fixarg[0] = (char *) "REAXC";
+    fixarg[1] = (char *) "all";
+    fixarg[2] = (char *) "REAXC";
+    modify->add_fix(3,fixarg);
+    delete [] fixarg;
+    fix_reax = (FixReaxC *) modify->fix[modify->nfix-1];
+  }
+
+#if defined(_OPENMP)
+  control->nthreads = omp_get_max_threads();
+#else
+  control->nthreads = 1;
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairReaxCOMP::setup( )
+{
+  int oldN;
+  int mincap = system->mincap;
+  double safezone = system->safezone;
+
+  system->n = atom->nlocal; // my atoms
+  system->N = atom->nlocal + atom->nghost; // mine + ghosts
+  oldN = system->N;
+  system->bigN = static_cast<int> (atom->natoms);  // all atoms in the system
+
+  if (system->N > nmax) {
+    memory->destroy(num_nbrs_offset);
+    // Don't update nmax here. It is updated at end of compute().
+    memory->create(num_nbrs_offset, system->N, "pair:num_nbrs_offset");
+  }
+
+  if (setup_flag == 0) {
+
+    setup_flag = 1;
+
+    int *num_bonds = fix_reax->num_bonds;
+    int *num_hbonds = fix_reax->num_hbonds;
+
+    control->vlist_cut = neighbor->cutneighmax;
+
+    // determine the local and total capacity
+
+    system->local_cap = MAX( (int)(system->n * safezone), mincap );
+    system->total_cap = MAX( (int)(system->N * safezone), mincap );
+
+    // initialize my data structures
+
+    PreAllocate_Space( system, control, workspace, world );
+    write_reax_atoms();
+
+    int num_nbrs = estimate_reax_lists();
+    if(!Make_List(system->total_cap, num_nbrs, TYP_FAR_NEIGHBOR,
+                  lists+FAR_NBRS, world))
+      error->all(FLERR,"Pair reax/c problem in far neighbor list");
+
+    write_reax_lists();
+
+    InitializeOMP( system, control, data, workspace, &lists, out_control,
+                mpi_data, world );
+
+    for( int k = 0; k < system->N; ++k ) {
+      num_bonds[k] = system->my_atoms[k].num_bonds;
+      num_hbonds[k] = system->my_atoms[k].num_hbonds;
+    }
+
+  } else {
+
+    // fill in reax datastructures
+
+    write_reax_atoms();
+
+    // reset the bond list info for new atoms
+
+    for(int k = oldN; k < system->N; ++k)
+      Set_End_Index( k, Start_Index( k, lists+BONDS ), lists+BONDS );
+
+    // estimate far neighbor list size
+    // Not present in MPI-only version
+    workspace->realloc.num_far = estimate_reax_lists();
+
+    // check if I need to shrink/extend my data-structs
+
+    ReAllocate( system, control, data, workspace, &lists, mpi_data );
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairReaxCOMP::write_reax_atoms()
+{
+  int *num_bonds = fix_reax->num_bonds;
+  int *num_hbonds = fix_reax->num_hbonds;
+
+  if (system->N > system->total_cap)
+    error->all(FLERR,"Too many ghost atoms");
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static) default(shared)
+#endif
+  for( int i = 0; i < system->N; ++i ){
+    system->my_atoms[i].orig_id = atom->tag[i];
+    system->my_atoms[i].type = map[atom->type[i]];
+    system->my_atoms[i].x[0] = atom->x[i][0];
+    system->my_atoms[i].x[1] = atom->x[i][1];
+    system->my_atoms[i].x[2] = atom->x[i][2];
+    system->my_atoms[i].q = atom->q[i];
+    system->my_atoms[i].num_bonds = num_bonds[i];
+    system->my_atoms[i].num_hbonds = num_hbonds[i];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairReaxCOMP::estimate_reax_lists()
+{
+  int i;
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int numall = list->inum + list->gnum;
+  int mincap = system->mincap;
+
+  // for good performance in the OpenMP implementation, each thread needs
+  // to know where to place the neighbors of the atoms it is responsible for.
+  // The sumscan values for the list->numneigh will be used to determine the
+  // neighbor offset of each atom. Note that this may cause some significant
+  // memory overhead if delayed neighboring is used - so it may be desirable
+  // to work on this part to reduce the memory footprint of the far_nbrs list.
+
+  int num_nbrs = 0;
+
+  for (int itr_i = 0; itr_i < numall; ++itr_i) {
+    i = ilist[itr_i];
+    num_nbrs += numneigh[i];
+  }
+
+  int new_estimate = MAX (num_nbrs, mincap*MIN_NBRS);
+
+  return new_estimate;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairReaxCOMP::write_reax_lists()
+{
+#ifdef OMP_TIMING
+  double startTimeBase, endTimeBase;
+  startTimeBase = MPI_Wtime();
+#endif
+
+  int itr_i, itr_j, i, j, num_mynbrs;
+  int *jlist;
+  double d_sqr, dist, cutoff_sqr;
+  rvec dvec;
+
+  double **x = atom->x;
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+  reax_list *far_nbrs = lists + FAR_NBRS;
+  far_neighbor_data *far_list = far_nbrs->select.far_nbr_list;
+
+  int num_nbrs = 0;
+  int inum = list->inum;
+  int gnum = list->gnum;
+  int numall = inum + gnum;
+
+  // sumscan of the number of neighbors per atom to determine the offsets
+  // most likely, we are overallocating. desirable to work on this part
+  // to reduce the memory footprint of the far_nbrs list.
+
+  num_nbrs = 0;
+
+  for (itr_i = 0; itr_i < numall; ++itr_i) {
+    i = ilist[itr_i];
+    num_nbrs_offset[i] = num_nbrs;
+    num_nbrs += numneigh[i];
+  }
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(dynamic,50) default(shared)           \
+  private(itr_i, itr_j, i, j, jlist, cutoff_sqr, num_mynbrs, d_sqr, dvec, dist)
+#endif
+  for (itr_i = 0; itr_i < numall; ++itr_i) {
+    i = ilist[itr_i];
+    jlist = firstneigh[i];
+    Set_Start_Index( i, num_nbrs_offset[i], far_nbrs );
+
+    if (i < inum)
+      cutoff_sqr = control->nonb_cut*control->nonb_cut;
+    else
+      cutoff_sqr = control->bond_cut*control->bond_cut;
+
+    num_mynbrs = 0;
+
+    for (itr_j = 0; itr_j < numneigh[i]; ++itr_j) {
+      j = jlist[itr_j];
+      j &= NEIGHMASK;
+      get_distance( x[j], x[i], &d_sqr, &dvec );
+
+      if (d_sqr <= cutoff_sqr) {
+        dist = sqrt( d_sqr );
+        set_far_nbr( &far_list[num_nbrs_offset[i] + num_mynbrs], j, dist, dvec );
+        ++num_mynbrs;
+      }
+    }
+    Set_End_Index( i, num_nbrs_offset[i] + num_mynbrs, far_nbrs );
+  }
+
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTEWLINDEX] += (endTimeBase-startTimeBase);
+#endif
+
+  return num_nbrs;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairReaxCOMP::read_reax_forces(int vflag)
+{
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static) default(shared)
+#endif
+  for( int i = 0; i < system->N; ++i ) {
+    system->my_atoms[i].f[0] = workspace->f[i][0];
+    system->my_atoms[i].f[1] = workspace->f[i][1];
+    system->my_atoms[i].f[2] = workspace->f[i][2];
+
+    atom->f[i][0] = -workspace->f[i][0];
+    atom->f[i][1] = -workspace->f[i][1];
+    atom->f[i][2] = -workspace->f[i][2];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairReaxCOMP::FindBond()
+{
+  int i, ii, j, pj, jtag, nj, jtmp, jj;
+  double bo_tmp, bo_cut, rij, rsq;
+
+  bond_data *bo_ij;
+  bo_cut = 0.10;
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static) default(shared)   \
+  private(i, nj, pj, bo_ij, j, bo_tmp)
+#endif
+  for (i = 0; i < system->n; i++) {
+    nj = 0;
+    for( pj = Start_Index(i, lists); pj < End_Index(i, lists); ++pj ) {
+      bo_ij = &( lists->select.bond_list[pj] );
+      j = bo_ij->nbr;
+      if (j < i) continue;
+
+      bo_tmp = bo_ij->bo_data.BO;
+
+      if (bo_tmp >= bo_cut ) {
+        tmpid[i][nj] = j;
+        tmpbo[i][nj] = bo_tmp;
+        nj ++;
+        if (nj > MAXSPECBOND) error->all(FLERR,"Increase MAXSPECBOND in fix_reaxc_species.h");
+      }
+    }
+  }
+}
+
diff -Naur lammps-19May17/src/USER-OMP/pair_reaxc_omp.h lammps-20Jun17/src/USER-OMP/pair_reaxc_omp.h
--- lammps-19May17/src/USER-OMP/pair_reaxc_omp.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/pair_reaxc_omp.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,113 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Hasan Metin Aktulga, Purdue University
+   (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
+
+   Please cite the related publication:
+   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+   "Parallel Reactive Molecular Dynamics: Numerical Methods and
+   Algorithmic Techniques", Parallel Computing, in press.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(reax/c/omp,PairReaxCOMP)
+
+#else
+
+#ifndef LMP_PAIR_REAXC_OMP_H
+#define LMP_PAIR_REAXC_OMP_H
+
+#include "pair_reaxc.h"
+#include "thr_omp.h"
+#include "suffix.h"
+
+namespace LAMMPS_NS {
+
+class PairReaxCOMP : public PairReaxC, public ThrOMP {
+ public:
+  PairReaxCOMP(class LAMMPS *);
+  ~PairReaxCOMP();
+  virtual void compute(int, int);
+  virtual void init_style();
+
+  inline FixOMP *getFixOMP() {
+	return fix;
+  };
+
+  inline void ev_setup_thr_proxy(int eflagparm, int vflagparm, int nallparm,
+				 double *eatomparm, double **vatomparm, ThrData *thrparm) {
+    ev_setup_thr(eflagparm, vflagparm, nallparm, eatomparm, vatomparm, thrparm);
+  };
+
+  // reduce per thread data as needed
+  inline void reduce_thr_proxy(void * const styleparm, const int eflagparm,
+			       const int vflagparm, ThrData * const thrparm) {
+    reduce_thr(styleparm, eflagparm, vflagparm, thrparm);
+  }
+
+  inline void ev_tally_thr_proxy(Pair * const pairparm, const int iparm, const int jparm,
+				 const int nlocalparm, const int newton_pairparm,
+				 const double evdwlparm, const double ecoulparm,
+				 const double fpairparm, const double delxparm,
+				 const double delyparm, const double delzparm,
+				 ThrData * const thrparm) {
+    ev_tally_thr(pairparm, iparm, jparm, nlocalparm, newton_pairparm,
+		 evdwlparm, ecoulparm, fpairparm, delxparm, delyparm, delzparm, thrparm);
+  }
+
+  inline void ev_tally_xyz_thr_proxy(Pair * const pairparm, const int iparm, const int jparm,
+				     const int nlocalparm, const int newton_pairparm,
+				     const double evdwlparm, const double ecoulparm,
+				     const double fxparm, const double fyparm, const double fzparm,
+				     const double delxparm, const double delyparm,
+				     const double delzparm, ThrData * const thrparm) {
+    ev_tally_xyz_thr(pairparm, iparm, jparm, nlocalparm, newton_pairparm,
+		     evdwlparm, ecoulparm, fxparm, fyparm, fzparm,
+		     delxparm, delyparm, delzparm, thrparm);
+  }
+
+  inline void ev_tally3_thr_proxy(Pair * const pairparm,int i, int j, int k,
+				  double evdwl, double ecoul, double *fj, double *fk,
+				  double *drji, double *drki, ThrData * const thrparm) {
+    ev_tally3_thr(pairparm, i, j, k, evdwl, ecoul, fj, fk, drji, drki, thrparm);
+  }
+
+ protected:
+  virtual void setup();
+  virtual void write_reax_atoms();
+  virtual int estimate_reax_lists();
+  virtual int write_reax_lists();
+  virtual void read_reax_forces(int);
+  virtual void FindBond();
+
+  // work array used in write_reax_lists()
+  int * num_nbrs_offset;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Too many ghost atoms
+
+Number of ghost atoms has increased too much during simulation and has exceeded
+the size of reax/c arrays.  Increase safe_zone and min_cap in pair_style reax/c
+command
+
+*/
diff -Naur lammps-19May17/src/USER-OMP/reaxc_bond_orders_omp.cpp lammps-20Jun17/src/USER-OMP/reaxc_bond_orders_omp.cpp
--- lammps-19May17/src/USER-OMP/reaxc_bond_orders_omp.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_bond_orders_omp.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,736 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+#include "reaxc_types.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_list.h"
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include  <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+void Add_dBond_to_ForcesOMP( reax_system *system, int i, int pj,
+                             storage *workspace, reax_list **lists ) {
+  reax_list *bonds = (*lists) + BONDS;
+  bond_data *nbr_j, *nbr_k;
+  bond_order_data *bo_ij, *bo_ji;
+  dbond_coefficients coef;
+  int pk, k, j;
+
+  PairReaxCOMP *pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+
+#if defined(_OPENMP)
+  int tid = omp_get_thread_num();
+#else
+  int tid = 0;
+#endif
+  ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+  long reductionOffset = (system->N * tid);
+
+  /* Virial Tallying variables */
+  double f_scaler;
+  rvec fi_tmp, fj_tmp, fk_tmp, delij, delji, delki, delkj, temp;
+
+  /* Initializations */
+  nbr_j = &(bonds->select.bond_list[pj]);
+  j = nbr_j->nbr;
+  bo_ij = &(nbr_j->bo_data);
+  bo_ji = &(bonds->select.bond_list[ nbr_j->sym_index ].bo_data);
+
+  double c = bo_ij->Cdbo + bo_ji->Cdbo;
+  coef.C1dbo = bo_ij->C1dbo * c;
+  coef.C2dbo = bo_ij->C2dbo * c;
+  coef.C3dbo = bo_ij->C3dbo * c;
+
+  c = bo_ij->Cdbopi + bo_ji->Cdbopi;
+  coef.C1dbopi = bo_ij->C1dbopi * c;
+  coef.C2dbopi = bo_ij->C2dbopi * c;
+  coef.C3dbopi = bo_ij->C3dbopi * c;
+  coef.C4dbopi = bo_ij->C4dbopi * c;
+
+  c = bo_ij->Cdbopi2 + bo_ji->Cdbopi2;
+  coef.C1dbopi2 = bo_ij->C1dbopi2 * c;
+  coef.C2dbopi2 = bo_ij->C2dbopi2 * c;
+  coef.C3dbopi2 = bo_ij->C3dbopi2 * c;
+  coef.C4dbopi2 = bo_ij->C4dbopi2 * c;
+
+  c = workspace->CdDelta[i] + workspace->CdDelta[j];
+  coef.C1dDelta = bo_ij->C1dbo * c;
+  coef.C2dDelta = bo_ij->C2dbo * c;
+  coef.C3dDelta = bo_ij->C3dbo * c;
+
+  // The same "c" refactoring here can be replicated below in Add_dBond_to_Forces_NPTOMP(), but
+  // I'd prefer to wait for a test to verify changes before doing so (just to be safe).
+
+  // forces on i
+  // rvec_Scale(     temp, coef.C1dbo,    bo_ij->dBOp );
+  // rvec_ScaledAdd( temp, coef.C2dbo,    workspace->dDeltap_self[i] );
+  // rvec_ScaledAdd( temp, coef.C1dDelta, bo_ij->dBOp );
+  // rvec_ScaledAdd( temp, coef.C2dDelta, workspace->dDeltap_self[i] );
+  // rvec_ScaledAdd( temp, coef.C1dbopi,  bo_ij->dln_BOp_pi );
+  // rvec_ScaledAdd( temp, coef.C2dbopi,  bo_ij->dBOp );
+  // rvec_ScaledAdd( temp, coef.C3dbopi,  workspace->dDeltap_self[i]);
+  // rvec_ScaledAdd( temp, coef.C1dbopi2, bo_ij->dln_BOp_pi2 );
+  // rvec_ScaledAdd( temp, coef.C2dbopi2, bo_ij->dBOp );
+  // rvec_ScaledAdd( temp, coef.C3dbopi2, workspace->dDeltap_self[i] );
+
+  c = (coef.C1dbo + coef.C1dDelta + coef.C2dbopi + coef.C2dbopi2);
+  rvec_Scale(     temp, c,    bo_ij->dBOp );
+
+  c = (coef.C2dbo + coef.C2dDelta + coef.C3dbopi + coef.C3dbopi2);
+  rvec_ScaledAdd( temp, c,    workspace->dDeltap_self[i] );
+
+  rvec_ScaledAdd( temp, coef.C1dbopi,  bo_ij->dln_BOp_pi );
+  rvec_ScaledAdd( temp, coef.C1dbopi2, bo_ij->dln_BOp_pi2 );
+
+  rvec_Add(workspace->forceReduction[reductionOffset+i],temp );
+
+  if( system->pair_ptr->vflag_atom) {
+    rvec_Scale(fi_tmp, -1.0, temp);
+    rvec_ScaledSum( delij, 1., system->my_atoms[i].x,-1., system->my_atoms[j].x );
+
+    pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,i,j,system->N,0,0,0,
+					  fi_tmp[0],fi_tmp[1],fi_tmp[2],
+					  delij[0],delij[1],delij[2],thr);
+  }
+
+  // forces on j
+  // rvec_Scale(     temp, -coef.C1dbo,    bo_ij->dBOp );
+  // rvec_ScaledAdd( temp,  coef.C3dbo,    workspace->dDeltap_self[j] );
+  // rvec_ScaledAdd( temp, -coef.C1dDelta, bo_ij->dBOp );
+  // rvec_ScaledAdd( temp,  coef.C3dDelta, workspace->dDeltap_self[j]);
+  // rvec_ScaledAdd( temp, -coef.C1dbopi,  bo_ij->dln_BOp_pi );
+  // rvec_ScaledAdd( temp, -coef.C2dbopi,  bo_ij->dBOp );
+  // rvec_ScaledAdd( temp,  coef.C4dbopi,  workspace->dDeltap_self[j]);
+  // rvec_ScaledAdd( temp, -coef.C1dbopi2, bo_ij->dln_BOp_pi2 );
+  // rvec_ScaledAdd( temp, -coef.C2dbopi2, bo_ij->dBOp );
+  // rvec_ScaledAdd( temp,  coef.C4dbopi2, workspace->dDeltap_self[j]);
+
+
+  c = -(coef.C1dbo + coef.C1dDelta + coef.C2dbopi + coef.C2dbopi2);
+  rvec_Scale(     temp, c,    bo_ij->dBOp );
+
+  c = (coef.C3dbo + coef.C3dDelta + coef.C4dbopi + coef.C4dbopi2);
+  rvec_ScaledAdd( temp,  c,    workspace->dDeltap_self[j] );
+
+  rvec_ScaledAdd( temp, -coef.C1dbopi,  bo_ij->dln_BOp_pi );
+  rvec_ScaledAdd( temp, -coef.C1dbopi2, bo_ij->dln_BOp_pi2 );
+
+
+  rvec_Add(workspace->forceReduction[reductionOffset+j],temp );
+
+  if( system->pair_ptr->vflag_atom) {
+    rvec_Scale(fj_tmp, -1.0, temp);
+    rvec_ScaledSum( delji, 1., system->my_atoms[j].x,-1., system->my_atoms[i].x );
+
+    pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,j,i,system->N,0,0,0,
+					  fj_tmp[0],fj_tmp[1],fj_tmp[2],
+					  delji[0],delji[1],delji[2],thr);
+  }
+
+  // forces on k: i neighbor
+  for( pk = Start_Index(i, bonds); pk < End_Index(i, bonds); ++pk ) {
+    nbr_k = &(bonds->select.bond_list[pk]);
+    k = nbr_k->nbr;
+
+    // rvec_Scale(     temp, -coef.C2dbo,    nbr_k->bo_data.dBOp);
+    // rvec_ScaledAdd( temp, -coef.C2dDelta, nbr_k->bo_data.dBOp);
+    // rvec_ScaledAdd( temp, -coef.C3dbopi,  nbr_k->bo_data.dBOp);
+    // rvec_ScaledAdd( temp, -coef.C3dbopi2, nbr_k->bo_data.dBOp);
+
+    const double c = -(coef.C2dbo + coef.C2dDelta + coef.C3dbopi + coef.C3dbopi2);
+    rvec_Scale(temp, c, nbr_k->bo_data.dBOp);
+
+    rvec_Add(workspace->forceReduction[reductionOffset+k],temp );
+
+    if( system->pair_ptr->vflag_atom ) {
+      rvec_Scale(fk_tmp, -1.0, temp);
+      rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x);
+
+      pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,k,i,system->N,0,0,0,
+					    fk_tmp[0],fk_tmp[1],fk_tmp[2],
+					    delki[0],delki[1],delki[2],thr);
+      rvec_ScaledSum(delkj,1.,system->my_atoms[k].x,-1.,system->my_atoms[j].x);
+
+      pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,k,j,system->N,0,0,0,
+					    fk_tmp[0],fk_tmp[1],fk_tmp[2],
+					    delkj[0],delkj[1],delkj[2],thr);
+    }
+  }
+
+  // forces on k: j neighbor
+  for( pk = Start_Index(j, bonds); pk < End_Index(j, bonds); ++pk ) {
+    nbr_k = &(bonds->select.bond_list[pk]);
+    k = nbr_k->nbr;
+
+    // rvec_Scale(     temp, -coef.C3dbo,    nbr_k->bo_data.dBOp );
+    // rvec_ScaledAdd( temp, -coef.C3dDelta, nbr_k->bo_data.dBOp);
+    // rvec_ScaledAdd( temp, -coef.C4dbopi,  nbr_k->bo_data.dBOp);
+    // rvec_ScaledAdd( temp, -coef.C4dbopi2, nbr_k->bo_data.dBOp);
+
+    const double c = -(coef.C3dbo + coef.C3dDelta + coef.C4dbopi + coef.C4dbopi2);
+    rvec_Scale(temp, c, nbr_k->bo_data.dBOp);
+
+    rvec_Add(workspace->forceReduction[reductionOffset+k],temp );
+
+    if( system->pair_ptr->vflag_atom ) {
+      rvec_Scale(fk_tmp, -1.0, temp);
+      rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x);
+
+      pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,k,i,system->N,0,0,0,
+					    fk_tmp[0],fk_tmp[1],fk_tmp[2],
+					    delki[0],delki[1],delki[2],thr);
+
+      rvec_ScaledSum(delkj,1.,system->my_atoms[k].x,-1.,system->my_atoms[j].x);
+
+      pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,k,j,system->N,0,0,0,
+					    fk_tmp[0],fk_tmp[1],fk_tmp[2],
+					    delkj[0],delkj[1],delkj[2],thr);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Add_dBond_to_Forces_NPTOMP( reax_system *system, int i, int pj, simulation_data *data,
+				 storage *workspace, reax_list **lists ) {
+  reax_list *bonds = (*lists) + BONDS;
+  bond_data *nbr_j, *nbr_k;
+  bond_order_data *bo_ij, *bo_ji;
+  dbond_coefficients coef;
+  rvec temp, ext_press;
+  ivec rel_box;
+  int pk, k, j;
+
+  PairReaxCOMP *pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+
+#if defined(_OPENMP)
+  int tid = omp_get_thread_num();
+#else
+  int tid = 0;
+#endif
+  ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+  long reductionOffset = (system->N * tid);
+
+  /* Initializations */
+  nbr_j = &(bonds->select.bond_list[pj]);
+  j = nbr_j->nbr;
+  bo_ij = &(nbr_j->bo_data);
+  bo_ji = &(bonds->select.bond_list[ nbr_j->sym_index ].bo_data);
+
+  coef.C1dbo = bo_ij->C1dbo * (bo_ij->Cdbo + bo_ji->Cdbo);
+  coef.C2dbo = bo_ij->C2dbo * (bo_ij->Cdbo + bo_ji->Cdbo);
+  coef.C3dbo = bo_ij->C3dbo * (bo_ij->Cdbo + bo_ji->Cdbo);
+
+  coef.C1dbopi = bo_ij->C1dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi);
+  coef.C2dbopi = bo_ij->C2dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi);
+  coef.C3dbopi = bo_ij->C3dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi);
+  coef.C4dbopi = bo_ij->C4dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi);
+
+  coef.C1dbopi2 = bo_ij->C1dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2);
+  coef.C2dbopi2 = bo_ij->C2dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2);
+  coef.C3dbopi2 = bo_ij->C3dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2);
+  coef.C4dbopi2 = bo_ij->C4dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2);
+
+  coef.C1dDelta = bo_ij->C1dbo * (workspace->CdDelta[i]+workspace->CdDelta[j]);
+  coef.C2dDelta = bo_ij->C2dbo * (workspace->CdDelta[i]+workspace->CdDelta[j]);
+  coef.C3dDelta = bo_ij->C3dbo * (workspace->CdDelta[i]+workspace->CdDelta[j]);
+
+
+  /************************************
+   * forces related to atom i          *
+   * first neighbors of atom i         *
+   ************************************/
+  for( pk = Start_Index(i, bonds); pk < End_Index(i, bonds); ++pk ) {
+    nbr_k = &(bonds->select.bond_list[pk]);
+    k = nbr_k->nbr;
+
+    rvec_Scale(temp, -coef.C2dbo, nbr_k->bo_data.dBOp);       /*2nd, dBO*/
+    rvec_ScaledAdd(temp, -coef.C2dDelta, nbr_k->bo_data.dBOp);/*dDelta*/
+    rvec_ScaledAdd(temp, -coef.C3dbopi, nbr_k->bo_data.dBOp); /*3rd, dBOpi*/
+    rvec_ScaledAdd(temp, -coef.C3dbopi2, nbr_k->bo_data.dBOp);/*3rd, dBOpi2*/
+
+    /* force */
+    rvec_Add(workspace->forceReduction[reductionOffset+k],temp );
+
+    /* pressure */
+    rvec_iMultiply( ext_press, nbr_k->rel_box, temp );
+    rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+  }
+
+  /* then atom i itself  */
+  rvec_Scale( temp, coef.C1dbo, bo_ij->dBOp );                      /*1st,dBO*/
+  rvec_ScaledAdd( temp, coef.C2dbo, workspace->dDeltap_self[i] );   /*2nd,dBO*/
+  rvec_ScaledAdd( temp, coef.C1dDelta, bo_ij->dBOp );               /*1st,dBO*/
+  rvec_ScaledAdd( temp, coef.C2dDelta, workspace->dDeltap_self[i] );/*2nd,dBO*/
+  rvec_ScaledAdd( temp, coef.C1dbopi, bo_ij->dln_BOp_pi );        /*1st,dBOpi*/
+  rvec_ScaledAdd( temp, coef.C2dbopi, bo_ij->dBOp );              /*2nd,dBOpi*/
+  rvec_ScaledAdd( temp, coef.C3dbopi, workspace->dDeltap_self[i]);/*3rd,dBOpi*/
+
+  rvec_ScaledAdd( temp, coef.C1dbopi2, bo_ij->dln_BOp_pi2 );  /*1st,dBO_pi2*/
+  rvec_ScaledAdd( temp, coef.C2dbopi2, bo_ij->dBOp );         /*2nd,dBO_pi2*/
+  rvec_ScaledAdd( temp, coef.C3dbopi2, workspace->dDeltap_self[i] );/*3rd*/
+
+  /* force */
+  rvec_Add(workspace->forceReduction[reductionOffset+i],temp );
+
+  for( pk = Start_Index(j, bonds); pk < End_Index(j, bonds); ++pk ) {
+    nbr_k = &(bonds->select.bond_list[pk]);
+    k = nbr_k->nbr;
+
+    rvec_Scale( temp, -coef.C3dbo, nbr_k->bo_data.dBOp );      /*3rd,dBO*/
+    rvec_ScaledAdd( temp, -coef.C3dDelta, nbr_k->bo_data.dBOp);/*dDelta*/
+    rvec_ScaledAdd( temp, -coef.C4dbopi, nbr_k->bo_data.dBOp); /*4th,dBOpi*/
+    rvec_ScaledAdd( temp, -coef.C4dbopi2, nbr_k->bo_data.dBOp);/*4th,dBOpi2*/
+
+    /* force */
+    rvec_Add(workspace->forceReduction[reductionOffset+k],temp );
+
+    /* pressure */
+    if( k != i ) {
+      ivec_Sum( rel_box, nbr_k->rel_box, nbr_j->rel_box ); //rel_box(k, i)
+      rvec_iMultiply( ext_press, rel_box, temp );
+      rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+    }
+  }
+
+  /* then atom j itself */
+  rvec_Scale( temp, -coef.C1dbo, bo_ij->dBOp );                    /*1st, dBO*/
+  rvec_ScaledAdd( temp, coef.C3dbo, workspace->dDeltap_self[j] );  /*2nd, dBO*/
+  rvec_ScaledAdd( temp, -coef.C1dDelta, bo_ij->dBOp );             /*1st, dBO*/
+  rvec_ScaledAdd( temp, coef.C3dDelta, workspace->dDeltap_self[j]);/*2nd, dBO*/
+
+  rvec_ScaledAdd( temp, -coef.C1dbopi, bo_ij->dln_BOp_pi );       /*1st,dBOpi*/
+  rvec_ScaledAdd( temp, -coef.C2dbopi, bo_ij->dBOp );             /*2nd,dBOpi*/
+  rvec_ScaledAdd( temp, coef.C4dbopi, workspace->dDeltap_self[j]);/*3rd,dBOpi*/
+
+  rvec_ScaledAdd( temp, -coef.C1dbopi2, bo_ij->dln_BOp_pi2 );    /*1st,dBOpi2*/
+  rvec_ScaledAdd( temp, -coef.C2dbopi2, bo_ij->dBOp );           /*2nd,dBOpi2*/
+  rvec_ScaledAdd( temp,coef.C4dbopi2,workspace->dDeltap_self[j]);/*3rd,dBOpi2*/
+
+  /* force */
+  rvec_Add(workspace->forceReduction[reductionOffset+j],temp );
+
+  /* pressure */
+  rvec_iMultiply( ext_press, nbr_j->rel_box, temp );
+    rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+}
+
+/* ---------------------------------------------------------------------- */
+
+int BOp_OMP( storage *workspace, reax_list *bonds, double bo_cut,
+	     int i, int btop_i, far_neighbor_data *nbr_pj,
+	     single_body_parameters *sbp_i, single_body_parameters *sbp_j,
+	     two_body_parameters *twbp,
+	     int btop_j, double C12, double C34, double C56, double BO, double BO_s, double BO_pi, double BO_pi2) {
+  int j;
+  double rr2;
+  double Cln_BOp_s, Cln_BOp_pi, Cln_BOp_pi2;
+  bond_data *ibond, *jbond;
+  bond_order_data *bo_ij, *bo_ji;
+
+  j = nbr_pj->nbr;
+  rr2 = 1.0 / SQR(nbr_pj->d);
+
+  // Top portion of BOp() moved to reaxc_forces_omp.cpp::Init_Forces_noQEq_OMP()
+
+  /* Initially BO values are the uncorrected ones, page 1 */
+
+  /****** bonds i-j and j-i ******/
+  ibond = &( bonds->select.bond_list[btop_i] );
+  jbond = &( bonds->select.bond_list[btop_j] );
+
+  ibond->nbr = j;
+  jbond->nbr = i;
+  ibond->d = nbr_pj->d;
+  jbond->d = nbr_pj->d;
+  rvec_Copy( ibond->dvec, nbr_pj->dvec );
+  rvec_Scale( jbond->dvec, -1, nbr_pj->dvec );
+  ivec_Copy( ibond->rel_box, nbr_pj->rel_box );
+  ivec_Scale( jbond->rel_box, -1, nbr_pj->rel_box );
+  ibond->dbond_index = btop_i;
+  jbond->dbond_index = btop_i;
+  ibond->sym_index = btop_j;
+  jbond->sym_index = btop_i;
+
+  bo_ij = &( ibond->bo_data );
+  bo_ji = &( jbond->bo_data );
+  bo_ji->BO     = bo_ij->BO     = BO;
+  bo_ji->BO_s   = bo_ij->BO_s   = BO_s;
+  bo_ji->BO_pi  = bo_ij->BO_pi  = BO_pi;
+  bo_ji->BO_pi2 = bo_ij->BO_pi2 = BO_pi2;
+
+  /* Bond Order page2-3, derivative of total bond order prime */
+  Cln_BOp_s   = twbp->p_bo2 * C12 * rr2;
+  Cln_BOp_pi  = twbp->p_bo4 * C34 * rr2;
+  Cln_BOp_pi2 = twbp->p_bo6 * C56 * rr2;
+
+  /* Only dln_BOp_xx wrt. dr_i is stored here, note that
+     dln_BOp_xx/dr_i = -dln_BOp_xx/dr_j and all others are 0 */
+  rvec_Scale(bo_ij->dln_BOp_s,-bo_ij->BO_s*Cln_BOp_s,ibond->dvec);
+  rvec_Scale(bo_ij->dln_BOp_pi,-bo_ij->BO_pi*Cln_BOp_pi,ibond->dvec);
+  rvec_Scale(bo_ij->dln_BOp_pi2,
+	     -bo_ij->BO_pi2*Cln_BOp_pi2,ibond->dvec);
+  rvec_Scale(bo_ji->dln_BOp_s,   -1., bo_ij->dln_BOp_s);
+  rvec_Scale(bo_ji->dln_BOp_pi,  -1., bo_ij->dln_BOp_pi );
+  rvec_Scale(bo_ji->dln_BOp_pi2, -1., bo_ij->dln_BOp_pi2 );
+
+  rvec_Scale( bo_ij->dBOp,
+	      -(bo_ij->BO_s * Cln_BOp_s +
+		bo_ij->BO_pi * Cln_BOp_pi +
+		bo_ij->BO_pi2 * Cln_BOp_pi2), ibond->dvec );
+  rvec_Scale( bo_ji->dBOp, -1., bo_ij->dBOp );
+
+  bo_ij->BO_s -= bo_cut;
+  bo_ij->BO   -= bo_cut;
+  bo_ji->BO_s -= bo_cut;
+  bo_ji->BO   -= bo_cut;
+
+  bo_ij->Cdbo = bo_ij->Cdbopi = bo_ij->Cdbopi2 = 0.0;
+  bo_ji->Cdbo = bo_ji->Cdbopi = bo_ji->Cdbopi2 = 0.0;
+
+  return 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BOOMP( reax_system *system, control_params *control, simulation_data *data,
+	    storage *workspace, reax_list **lists, output_controls *out_control )
+{
+#ifdef OMP_TIMING
+  double endTimeBase, startTimeBase;
+  startTimeBase = MPI_Wtime();
+#endif
+
+  double p_lp1 = system->reax_param.gp.l[15];
+  int  num_bonds = 0;
+  double p_boc1 = system->reax_param.gp.l[0];
+  double p_boc2 = system->reax_param.gp.l[1];
+  reax_list *bonds = (*lists) + BONDS;
+  int  natoms = system->N;
+  int  nthreads = control->nthreads;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared)
+#endif
+  {
+    int  i, j, pj, type_i, type_j;
+    int  start_i, end_i, sym_index;
+    double val_i, Deltap_i, Deltap_boc_i;
+    double val_j, Deltap_j, Deltap_boc_j;
+    double f1, f2, f3, f4, f5, f4f5, exp_f4, exp_f5;
+    double exp_p1i, exp_p2i, exp_p1j, exp_p2j, explp1;
+    double temp, u1_ij, u1_ji, Cf1A_ij, Cf1B_ij, Cf1_ij, Cf1_ji;
+    double Cf45_ij, Cf45_ji; //u_ij, u_ji
+    double A0_ij, A1_ij, A2_ij, A2_ji, A3_ij, A3_ji;
+    single_body_parameters *sbp_i, *sbp_j;
+    two_body_parameters *twbp;
+    bond_order_data *bo_ij, *bo_ji;
+
+#if defined(_OPENMP)
+    int tid = omp_get_thread_num();
+#else
+    int tid = 0;
+#endif
+    /* Calculate Deltaprime, Deltaprime_boc values */
+#if defined(_OPENMP)
+#pragma omp for schedule(static)
+#endif
+    for (i = 0; i < system->N; ++i) {
+      type_i = system->my_atoms[i].type;
+      if(type_i < 0) continue;
+      sbp_i = &(system->reax_param.sbp[type_i]);
+      workspace->Deltap[i] = workspace->total_bond_order[i] - sbp_i->valency;
+      workspace->Deltap_boc[i] =
+	workspace->total_bond_order[i] - sbp_i->valency_val;
+
+      workspace->total_bond_order[i] = 0;
+    }
+
+    // Wait till initialization complete
+#if defined(_OPENMP)
+#pragma omp barrier
+#endif
+    
+    /* Corrected Bond Order calculations */
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+    for (i = 0; i < system->N; ++i) {
+      type_i = system->my_atoms[i].type;
+      if(type_i < 0) continue;
+      sbp_i = &(system->reax_param.sbp[type_i]);
+      val_i = sbp_i->valency;
+      Deltap_i = workspace->Deltap[i];
+      Deltap_boc_i = workspace->Deltap_boc[i];
+      start_i = Start_Index(i, bonds);
+      end_i = End_Index(i, bonds);
+
+      for (pj = start_i; pj < end_i; ++pj) {
+	j = bonds->select.bond_list[pj].nbr;
+	type_j = system->my_atoms[j].type;
+	if(type_j < 0) continue;
+	bo_ij = &( bonds->select.bond_list[pj].bo_data );
+
+	if( i < j || workspace->bond_mark[j] > 3) {
+	  twbp = &( system->reax_param.tbp[type_i][type_j] );
+
+	  if( twbp->ovc < 0.001 && twbp->v13cor < 0.001 ) {
+	    bo_ij->C1dbo = 1.000000;
+	    bo_ij->C2dbo = 0.000000;
+	    bo_ij->C3dbo = 0.000000;
+	
+	    bo_ij->C1dbopi = bo_ij->BO_pi;
+	    bo_ij->C2dbopi = 0.000000;
+	    bo_ij->C3dbopi = 0.000000;
+	    bo_ij->C4dbopi = 0.000000;
+	
+	    bo_ij->C1dbopi2 = bo_ij->BO_pi2;
+	    bo_ij->C2dbopi2 = 0.000000;
+	    bo_ij->C3dbopi2 = 0.000000;
+	    bo_ij->C4dbopi2 = 0.000000;
+	
+	  }
+	  else {
+	    val_j = system->reax_param.sbp[type_j].valency;
+	    Deltap_j = workspace->Deltap[j];
+	    Deltap_boc_j = workspace->Deltap_boc[j];
+	
+	    /* on page 1 */
+	    if( twbp->ovc >= 0.001 ) {
+	      /* Correction for overcoordination */
+	      exp_p1i = exp( -p_boc1 * Deltap_i );
+	      exp_p2i = exp( -p_boc2 * Deltap_i );
+	      exp_p1j = exp( -p_boc1 * Deltap_j );
+	      exp_p2j = exp( -p_boc2 * Deltap_j );
+	
+	      f2 = exp_p1i + exp_p1j;
+	      f3 = -1.0 / p_boc2 * log( 0.5 * ( exp_p2i  + exp_p2j ) );
+	      f1 = 0.5 * ( ( val_i + f2 )/( val_i + f2 + f3 ) +
+			   ( val_j + f2 )/( val_j + f2 + f3 ) );
+	
+	      /* Now come the derivates */
+	      /* Bond Order pages 5-7, derivative of f1 */
+	      temp = f2 + f3;
+	      u1_ij = val_i + temp;
+	      u1_ji = val_j + temp;
+	      Cf1A_ij = 0.5 * f3 * (1.0 / SQR( u1_ij ) +
+				    1.0 / SQR( u1_ji ));
+	      Cf1B_ij = -0.5 * (( u1_ij - f3 ) / SQR( u1_ij ) +
+				( u1_ji - f3 ) / SQR( u1_ji ));
+	
+	      Cf1_ij = 0.50 * ( -p_boc1 * exp_p1i / u1_ij -
+				((val_i+f2) / SQR(u1_ij)) *
+				( -p_boc1 * exp_p1i +
+				  exp_p2i / ( exp_p2i + exp_p2j ) ) +
+				-p_boc1 * exp_p1i / u1_ji -
+				((val_j+f2) / SQR(u1_ji)) *
+				( -p_boc1 * exp_p1i +
+				  exp_p2i / ( exp_p2i + exp_p2j ) ));
+	
+	
+	      Cf1_ji = -Cf1A_ij * p_boc1 * exp_p1j +
+		Cf1B_ij * exp_p2j / ( exp_p2i + exp_p2j );
+	    }
+	    else {
+	      /* No overcoordination correction! */
+	      f1 = 1.0;
+	      Cf1_ij = Cf1_ji = 0.0;
+	    }
+
+	    if( twbp->v13cor >= 0.001 ) {
+	      /* Correction for 1-3 bond orders */
+	      exp_f4 =exp(-(twbp->p_boc4 * SQR( bo_ij->BO ) -
+			    Deltap_boc_i) * twbp->p_boc3 + twbp->p_boc5);
+	      exp_f5 =exp(-(twbp->p_boc4 * SQR( bo_ij->BO ) -
+			    Deltap_boc_j) * twbp->p_boc3 + twbp->p_boc5);
+	
+	      f4 = 1. / (1. + exp_f4);
+	      f5 = 1. / (1. + exp_f5);
+	      f4f5 = f4 * f5;
+	
+	      /* Bond Order pages 8-9, derivative of f4 and f5 */
+	      Cf45_ij = -f4 * exp_f4;
+	      Cf45_ji = -f5 * exp_f5;
+	    }
+	    else {
+	      f4 = f5 = f4f5 = 1.0;
+	      Cf45_ij = Cf45_ji = 0.0;
+	    }
+	
+	    /* Bond Order page 10, derivative of total bond order */
+	    A0_ij = f1 * f4f5;
+	    A1_ij = -2 * twbp->p_boc3 * twbp->p_boc4 * bo_ij->BO *
+	      (Cf45_ij + Cf45_ji);
+	    A2_ij = Cf1_ij / f1 + twbp->p_boc3 * Cf45_ij;
+	    A2_ji = Cf1_ji / f1 + twbp->p_boc3 * Cf45_ji;
+	    A3_ij = A2_ij + Cf1_ij / f1;
+	    A3_ji = A2_ji + Cf1_ji / f1;
+	
+	    /* find corrected bond orders and their derivative coef */
+	    bo_ij->BO    = bo_ij->BO    * A0_ij;
+	    bo_ij->BO_pi = bo_ij->BO_pi * A0_ij *f1;
+	    bo_ij->BO_pi2= bo_ij->BO_pi2* A0_ij *f1;
+	    bo_ij->BO_s  = bo_ij->BO - ( bo_ij->BO_pi + bo_ij->BO_pi2 );
+	
+	    bo_ij->C1dbo = A0_ij + bo_ij->BO * A1_ij;
+	    bo_ij->C2dbo = bo_ij->BO * A2_ij;
+	    bo_ij->C3dbo = bo_ij->BO * A2_ji;
+	
+	    bo_ij->C1dbopi = f1*f1*f4*f5;
+	    bo_ij->C2dbopi = bo_ij->BO_pi * A1_ij;
+	    bo_ij->C3dbopi = bo_ij->BO_pi * A3_ij;
+	    bo_ij->C4dbopi = bo_ij->BO_pi * A3_ji;
+	
+	    bo_ij->C1dbopi2 = f1*f1*f4*f5;
+	    bo_ij->C2dbopi2 = bo_ij->BO_pi2 * A1_ij;
+	    bo_ij->C3dbopi2 = bo_ij->BO_pi2 * A3_ij;
+	    bo_ij->C4dbopi2 = bo_ij->BO_pi2 * A3_ji;
+	  }
+	
+	  /* neglect bonds that are < 1e-10 */
+	  if( bo_ij->BO < 1e-10 )
+	    bo_ij->BO = 0.0;
+	  if( bo_ij->BO_s < 1e-10 )
+	    bo_ij->BO_s = 0.0;
+	  if( bo_ij->BO_pi < 1e-10 )
+	    bo_ij->BO_pi = 0.0;
+	  if( bo_ij->BO_pi2 < 1e-10 )
+	    bo_ij->BO_pi2 = 0.0;
+	
+	  workspace->total_bond_order[i] += bo_ij->BO; //now keeps total_BO
+	}
+	// else {
+	//   /* We only need to update bond orders from bo_ji
+	//      everything else is set in uncorrected_bo calculations */
+	//   sym_index = bonds->select.bond_list[pj].sym_index;
+	//   bo_ji = &(bonds->select.bond_list[ sym_index ].bo_data);
+	//   bo_ij->BO = bo_ji->BO;
+	//   bo_ij->BO_s = bo_ji->BO_s;
+	//   bo_ij->BO_pi = bo_ji->BO_pi;
+	//   bo_ij->BO_pi2 = bo_ji->BO_pi2;
+	
+	//   workspace->total_bond_order[i] += bo_ij->BO;// now keeps total_BO
+	// }
+      }
+
+    }
+
+    // Wait for bo_ij to be updated
+#if defined(_OPENMP)
+#pragma omp barrier
+#endif
+    // Try to combine the following for-loop back into the for-loop above
+    /*-------------------------*/
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+    for (i = 0; i < system->N; ++i) {
+      type_i = system->my_atoms[i].type;
+      if(type_i < 0) continue;
+      start_i = Start_Index(i, bonds);
+      end_i = End_Index(i, bonds);
+
+      for (pj = start_i; pj < end_i; ++pj) {
+	j = bonds->select.bond_list[pj].nbr;
+	type_j = system->my_atoms[j].type;
+	if(type_j < 0) continue;
+
+	if( i < j || workspace->bond_mark[j] > 3) {
+	  // Computed in previous for-loop
+	} else {
+	  /* We only need to update bond orders from bo_ji
+	     everything else is set in uncorrected_bo calculations */
+	  sym_index = bonds->select.bond_list[pj].sym_index;
+	
+	  bo_ij = &( bonds->select.bond_list[pj].bo_data );
+	  bo_ji = &(bonds->select.bond_list[ sym_index ].bo_data);
+	  bo_ij->BO = bo_ji->BO;
+	  bo_ij->BO_s = bo_ji->BO_s;
+	  bo_ij->BO_pi = bo_ji->BO_pi;
+	  bo_ij->BO_pi2 = bo_ji->BO_pi2;
+	
+	  workspace->total_bond_order[i] += bo_ij->BO;// now keeps total_BO
+	}
+      }
+
+    }
+
+    /*-------------------------*/
+
+    // Need to wait for total_bond_order to be accumulated.
+#if defined(_OPENMP)
+#pragma omp barrier
+#endif
+    /* Calculate some helper variables that are  used at many places
+       throughout force calculations */
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+    for(j = 0; j < system->N; ++j ) {
+      type_j = system->my_atoms[j].type;
+      if(type_j < 0) continue;
+      sbp_j = &(system->reax_param.sbp[ type_j ]);
+
+      workspace->Delta[j] = workspace->total_bond_order[j] - sbp_j->valency;
+      workspace->Delta_e[j] = workspace->total_bond_order[j] - sbp_j->valency_e;
+      workspace->Delta_boc[j] = workspace->total_bond_order[j] -
+	sbp_j->valency_boc;
+      workspace->Delta_val[j] = workspace->total_bond_order[j] -
+	sbp_j->valency_val;
+
+      workspace->vlpex[j] = workspace->Delta_e[j] -
+	2.0 * (int)(workspace->Delta_e[j]/2.0);
+      explp1 = exp(-p_lp1 * SQR(2.0 + workspace->vlpex[j]));
+      workspace->nlp[j] = explp1 - (int)(workspace->Delta_e[j] / 2.0);
+      workspace->Delta_lp[j] = sbp_j->nlp_opt - workspace->nlp[j];
+      workspace->Clp[j] = 2.0 * p_lp1 * explp1 * (2.0 + workspace->vlpex[j]);
+      workspace->dDelta_lp[j] = workspace->Clp[j];
+
+      if( sbp_j->mass > 21.0 ) {
+	workspace->nlp_temp[j] = 0.5 * (sbp_j->valency_e - sbp_j->valency);
+	workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j];
+	workspace->dDelta_lp_temp[j] = 0.;
+      }
+      else {
+	workspace->nlp_temp[j] = workspace->nlp[j];
+	workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j];
+	workspace->dDelta_lp_temp[j] = workspace->Clp[j];
+      }
+    }
+
+  } // parallel region
+
+#ifdef OMP_TIMING
+	endTimeBase = MPI_Wtime();
+	ompTimingData[COMPUTEBOINDEX] += (endTimeBase-startTimeBase);
+
+#endif
+}
diff -Naur lammps-19May17/src/USER-OMP/reaxc_bond_orders_omp.h lammps-20Jun17/src/USER-OMP/reaxc_bond_orders_omp.h
--- lammps-19May17/src/USER-OMP/reaxc_bond_orders_omp.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_bond_orders_omp.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,43 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#ifndef __BOND_ORDERS_OMP_H_
+#define __BOND_ORDERS_OMP_H_
+
+#include "reaxc_types.h"
+#include "reaxc_bond_orders.h"
+
+void Add_dBond_to_ForcesOMP( reax_system*, int, int, storage*, reax_list** );
+void Add_dBond_to_Forces_NPTOMP( reax_system *system, int, int, simulation_data*,
+                              storage*, reax_list** );
+
+int BOp_OMP(storage*, reax_list*, double, int, int, far_neighbor_data*,
+	    single_body_parameters*, single_body_parameters*, two_body_parameters*,
+	    int, double, double, double, double, double, double, double);
+
+void BOOMP( reax_system*, control_params*, simulation_data*,
+         storage*, reax_list**, output_controls* );
+#endif
diff -Naur lammps-19May17/src/USER-OMP/reaxc_bonds_omp.cpp lammps-20Jun17/src/USER-OMP/reaxc_bonds_omp.cpp
--- lammps-19May17/src/USER-OMP/reaxc_bonds_omp.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_bonds_omp.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,186 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+
+#include "reaxc_bonds_omp.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_list.h"
+#include "reaxc_tool_box.h"
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include  <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+void BondsOMP( reax_system *system, control_params *control,
+            simulation_data *data, storage *workspace, reax_list **lists,
+            output_controls *out_control )
+{
+#ifdef OMP_TIMING
+  double endTimeBase, startTimeBase;
+  startTimeBase = MPI_Wtime();
+#endif
+
+  int natoms = system->n;
+  int nthreads = control->nthreads;
+  reax_list *bonds = (*lists) + BONDS;
+  double gp3 = system->reax_param.gp.l[3];
+  double gp4 = system->reax_param.gp.l[4];
+  double gp7 = system->reax_param.gp.l[7];
+  double gp10 = system->reax_param.gp.l[10];
+  double gp37 = (int) system->reax_param.gp.l[37];
+  double total_Ebond = 0.0;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) reduction(+: total_Ebond)
+#endif
+  {
+  int  i, j, pj;
+  int start_i, end_i;
+  int type_i, type_j;
+  double ebond, ebond_thr=0.0, pow_BOs_be2, exp_be12, CEbo;
+  double gp3, gp4, gp7, gp10, gp37;
+  double exphu, exphua1, exphub1, exphuov, hulpov, estriph, estriph_thr=0.0;
+  double decobdbo, decobdboua, decobdboub;
+  single_body_parameters *sbp_i, *sbp_j;
+  two_body_parameters *twbp;
+  bond_order_data *bo_ij;
+  
+#if defined(_OPENMP)
+  int tid = omp_get_thread_num();
+#else
+  int tid = 0;
+#endif
+  long reductionOffset = (system->N * tid);
+
+  class PairReaxCOMP *pair_reax_ptr;
+  pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+  class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+  pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
+				    system->pair_ptr->vflag_either, natoms,
+				    system->pair_ptr->eatom, system->pair_ptr->vatom, thr);
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+  for (i = 0; i < natoms; ++i) {
+    start_i = Start_Index(i, bonds);
+    end_i = End_Index(i, bonds);
+
+    for (pj = start_i; pj < end_i; ++pj) {
+      j = bonds->select.bond_list[pj].nbr;
+
+      if( system->my_atoms[i].orig_id > system->my_atoms[j].orig_id ) continue;
+
+      if( system->my_atoms[i].orig_id == system->my_atoms[j].orig_id ) {
+        if (system->my_atoms[j].x[2] <  system->my_atoms[i].x[2]) continue;
+      	if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] &&
+      	    system->my_atoms[j].x[1] <  system->my_atoms[i].x[1]) continue;
+        if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] &&
+      	    system->my_atoms[j].x[1] == system->my_atoms[i].x[1] &&
+      	    system->my_atoms[j].x[0] <  system->my_atoms[i].x[0]) continue;
+      }
+
+      /* set the pointers */
+      type_i = system->my_atoms[i].type;
+      type_j = system->my_atoms[j].type;
+      sbp_i = &( system->reax_param.sbp[type_i] );
+      sbp_j = &( system->reax_param.sbp[type_j] );
+      twbp = &( system->reax_param.tbp[type_i][type_j] );
+      bo_ij = &( bonds->select.bond_list[pj].bo_data );
+
+      /* calculate the constants */
+      pow_BOs_be2 = pow( bo_ij->BO_s, twbp->p_be2 );
+      exp_be12 = exp( twbp->p_be1 * ( 1.0 - pow_BOs_be2 ) );
+      CEbo = -twbp->De_s * exp_be12 *
+	( 1.0 - twbp->p_be1 * twbp->p_be2 * pow_BOs_be2 );
+
+      /* calculate the Bond Energy */
+      total_Ebond += ebond =
+	-twbp->De_s * bo_ij->BO_s * exp_be12
+	-twbp->De_p * bo_ij->BO_pi
+	-twbp->De_pp * bo_ij->BO_pi2;
+
+      /* tally into per-atom energy */
+      if (system->pair_ptr->evflag)
+	pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, j, natoms, 1,
+					  ebond, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
+
+      /* calculate derivatives of Bond Orders */
+      bo_ij->Cdbo += CEbo;
+      bo_ij->Cdbopi -= (CEbo + twbp->De_p);
+      bo_ij->Cdbopi2 -= (CEbo + twbp->De_pp);
+
+      /* Stabilisation terminal triple bond */
+      if (bo_ij->BO >= 1.00) {
+	if (gp37 == 2 ||
+	    (sbp_i->mass == 12.0000 && sbp_j->mass == 15.9990) ||
+	    (sbp_j->mass == 12.0000 && sbp_i->mass == 15.9990)) {
+	  exphu = exp( -gp7 * SQR(bo_ij->BO - 2.50) );
+	  exphua1 = exp(-gp3 * (workspace->total_bond_order[i]-bo_ij->BO));
+	  exphub1 = exp(-gp3 * (workspace->total_bond_order[j]-bo_ij->BO));
+	  exphuov = exp(gp4 * (workspace->Delta[i] + workspace->Delta[j]));
+	  hulpov = 1.0 / (1.0 + 25.0 * exphuov);
+	
+	  estriph = gp10 * exphu * hulpov * (exphua1 + exphub1);
+	  total_Ebond += estriph;
+	
+	  decobdbo = gp10 * exphu * hulpov * (exphua1 + exphub1) *
+	    ( gp3 - 2.0 * gp7 * (bo_ij->BO-2.50) );
+	  decobdboua = -gp10 * exphu * hulpov *
+	    (gp3*exphua1 + 25.0*gp4*exphuov*hulpov*(exphua1+exphub1));
+	  decobdboub = -gp10 * exphu * hulpov *
+	    (gp3*exphub1 + 25.0*gp4*exphuov*hulpov*(exphua1+exphub1));
+	
+	  /* tally into per-atom energy */
+	  if (system->pair_ptr->evflag)
+	    pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, j, natoms, 1,
+					      estriph, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
+	
+	  bo_ij->Cdbo += decobdbo;
+	  workspace->CdDelta[i] += decobdboua;
+	  workspace->CdDeltaReduction[reductionOffset+j] += decobdboub;
+        }
+      }
+    }
+  } // for(i)
+
+ } // omp
+
+ data->my_en.e_bond += total_Ebond;
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTEBONDSINDEX] += (endTimeBase-startTimeBase);
+#endif
+
+}
diff -Naur lammps-19May17/src/USER-OMP/reaxc_bonds_omp.h lammps-20Jun17/src/USER-OMP/reaxc_bonds_omp.h
--- lammps-19May17/src/USER-OMP/reaxc_bonds_omp.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_bonds_omp.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,35 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#ifndef __BONDS_OMP_H_
+#define __BONDS_OMP_H_
+
+#include "reaxc_types.h"
+
+void BondsOMP( reax_system*, control_params*, simulation_data*,
+            storage*, reax_list**, output_controls* );
+
+#endif
diff -Naur lammps-19May17/src/USER-OMP/reaxc_forces_omp.cpp lammps-20Jun17/src/USER-OMP/reaxc_forces_omp.cpp
--- lammps-19May17/src/USER-OMP/reaxc_forces_omp.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_forces_omp.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,649 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+#include "thr_data.h"
+
+#include "reaxc_forces_omp.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_bonds_omp.h"
+#include "reaxc_hydrogen_bonds_omp.h"
+#include "reaxc_io_tools.h"
+#include "reaxc_list.h"
+#include "reaxc_lookup.h"
+#include "reaxc_multi_body_omp.h"
+#include "reaxc_nonbonded_omp.h"
+#include "reaxc_tool_box.h"
+#include "reaxc_torsion_angles_omp.h"
+#include "reaxc_valence_angles_omp.h"
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+// Functions defined in reaxc_forces.cpp
+extern interaction_function Interaction_Functions[];
+extern double Compute_H(double, double, double*);
+extern double Compute_tabH(double, int, int);
+extern void Dummy_Interaction(reax_system*, control_params*, simulation_data*, storage*, reax_list**, output_controls*);
+
+/* ---------------------------------------------------------------------- */
+
+void Init_Force_FunctionsOMP( control_params *control )
+{
+  Interaction_Functions[0] = BOOMP;
+  Interaction_Functions[1] = BondsOMP; //Dummy_Interaction;
+  Interaction_Functions[2] = Atom_EnergyOMP; //Dummy_Interaction;
+  Interaction_Functions[3] = Valence_AnglesOMP; //Dummy_Interaction;
+  Interaction_Functions[4] = Torsion_AnglesOMP; //Dummy_Interaction;
+  if( control->hbond_cut > 0 )
+    Interaction_Functions[5] = Hydrogen_BondsOMP;
+  else Interaction_Functions[5] = Dummy_Interaction;
+  Interaction_Functions[6] = Dummy_Interaction; //empty
+  Interaction_Functions[7] = Dummy_Interaction; //empty
+  Interaction_Functions[8] = Dummy_Interaction; //empty
+  Interaction_Functions[9] = Dummy_Interaction; //empty
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Only difference with MPI-only version is inclusion of OMP_TIMING statements
+void Compute_Bonded_ForcesOMP( reax_system *system, control_params *control,
+                            simulation_data *data, storage *workspace,
+                            reax_list **lists, output_controls *out_control,
+                            MPI_Comm comm )
+{
+  int i;
+
+#ifdef OMP_TIMING
+  double startTimeBase, endTimeBase;
+  startTimeBase = MPI_Wtime();
+#endif
+
+  /* Implement all force calls as function pointers */
+  for( i = 0; i < NUM_INTRS; i++ ) {
+    (Interaction_Functions[i])( system, control, data, workspace,
+                                lists, out_control );
+  }
+
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTEBFINDEX] += (endTimeBase-startTimeBase);
+#endif
+
+}
+
+// Only difference with MPI-only version is inclusion of OMP_TIMING statements
+void Compute_NonBonded_ForcesOMP( reax_system *system, control_params *control,
+                               simulation_data *data, storage *workspace,
+                               reax_list **lists, output_controls *out_control,
+                               MPI_Comm comm )
+{
+  /* van der Waals and Coulomb interactions */
+#ifdef OMP_TIMING
+  double endTimeBase, startTimeBase;
+  startTimeBase = MPI_Wtime();
+#endif
+
+  if( control->tabulate == 0 )
+    vdW_Coulomb_Energy_OMP( system, control, data, workspace,
+			    lists, out_control );
+  else
+    Tabulated_vdW_Coulomb_Energy_OMP( system, control, data, workspace,
+				      lists, out_control );
+
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTENBFINDEX] += (endTimeBase-startTimeBase);
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+/* this version of Compute_Total_Force computes forces from
+   coefficients accumulated by all interaction functions.
+   Saves enormous time & space! */
+void Compute_Total_ForceOMP( reax_system *system, control_params *control,
+                          simulation_data *data, storage *workspace,
+                          reax_list **lists, mpi_datatypes *mpi_data )
+{
+#ifdef OMP_TIMING
+  double startTimeBase,endTimeBase;
+  startTimeBase = MPI_Wtime();
+#endif
+
+  int natoms = system->N;
+  int nthreads = control->nthreads;
+  long totalReductionSize = system->N * nthreads;
+  reax_list *bonds = (*lists) + BONDS;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) //default(none)
+#endif
+  {
+    int i, j, k, pj, pk, start_j, end_j;
+#if defined(_OPENMP)
+    int tid = omp_get_thread_num();
+#else
+    int tid = 0;
+#endif
+    bond_order_data *bo_jk;
+
+    class PairReaxCOMP *pair_reax_ptr;
+    pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+    class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+    pair_reax_ptr->ev_setup_thr_proxy(0, 1, natoms, system->pair_ptr->eatom,
+ 				      system->pair_ptr->vatom, thr);
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+    for (i = 0; i < system->N; ++i) {
+      for (j = 0; j < nthreads; ++j)
+	workspace->CdDelta[i] += workspace->CdDeltaReduction[system->N*j+i];
+    }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (j = 0; j < system->N; ++j) {
+      start_j = Start_Index(j, bonds);
+      end_j = End_Index(j, bonds);
+
+      for (pk = start_j; pk < end_j; ++pk) {
+ 	bo_jk = &( bonds->select.bond_list[pk].bo_data );
+ 	for (k = 0; k < nthreads; ++k)
+ 	  bo_jk->Cdbo += bo_jk->CdboReduction[k];
+      }
+    }
+
+// #pragma omp for schedule(guided) //(dynamic,50)
+//     for (i = 0; i < system->N; ++i)
+//       for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj)
+//  	if (i < bonds->select.bond_list[pj].nbr) {
+//  	  if (control->virial == 0)
+// 	    Add_dBond_to_ForcesOMP( system, i, pj, workspace, lists );
+// 	  else
+//  	    Add_dBond_to_Forces_NPTOMP(system, i, pj, data, workspace, lists );
+//  	}
+
+    if(control->virial == 0) {
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+      for (i = 0; i < system->N; ++i) {
+	const int startj = Start_Index(i, bonds);
+	const int endj  = End_Index(i, bonds);
+	for (pj = startj; pj < endj; ++pj)
+	  if (i < bonds->select.bond_list[pj].nbr)
+	    Add_dBond_to_ForcesOMP( system, i, pj, workspace, lists );
+      }
+
+    } else {
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+      for (i = 0; i < system->N; ++i) {
+	const int startj = Start_Index(i, bonds);
+	const int endj  = End_Index(i, bonds);
+	for (pj = startj; pj < endj; ++pj)
+	  if (i < bonds->select.bond_list[pj].nbr)
+	    Add_dBond_to_Forces_NPTOMP(system, i, pj, data, workspace, lists );
+      }
+
+    } // if(virial == 0)
+
+    pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, 0, 1, thr);
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+    for (i = 0; i < system->N; ++i) {
+      for (j = 0; j < nthreads; ++j)
+ 	rvec_Add( workspace->f[i], workspace->forceReduction[system->N*j+i] );
+    }
+
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+    for (i = 0; i < totalReductionSize; i++) {
+      workspace->forceReduction[i][0] = 0;
+      workspace->forceReduction[i][1] = 0;
+      workspace->forceReduction[i][2] = 0;
+      workspace->CdDeltaReduction[i] = 0;
+    }
+  } // parallel region
+
+  if (control->virial)
+    for (int i=0; i < nthreads; ++i) {
+      rvec_Add(data->my_ext_press, workspace->my_ext_pressReduction[i]);
+      workspace->my_ext_pressReduction[i][0] = 0;
+      workspace->my_ext_pressReduction[i][1] = 0;
+      workspace->my_ext_pressReduction[i][2] = 0;
+    }
+
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTETFINDEX] += (endTimeBase-startTimeBase);
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Validate_ListsOMP( reax_system *system, storage *workspace, reax_list **lists,
+                     int step, int n, int N, int numH, MPI_Comm comm )
+{
+  int i, comp, Hindex;
+  reax_list *bonds, *hbonds;
+  reallocate_data *realloc = &(workspace->realloc);
+  double saferzone = system->saferzone;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) private(i, comp, Hindex)
+#endif
+  {
+
+  /* bond list */
+  if( N > 0 ) {
+    bonds = *lists + BONDS;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+    for( i = 0; i < N; ++i ) {
+      system->my_atoms[i].num_bonds = MAX(Num_Entries(i,bonds)*2, MIN_BONDS);
+
+      if( i < N-1 )
+        comp = Start_Index(i+1, bonds);
+      else comp = bonds->num_intrs;
+
+      if( End_Index(i, bonds) > comp ) {
+        fprintf( stderr, "step%d-bondchk failed: i=%d end(i)=%d str(i+1)=%d\n",
+                 step, i, End_Index(i,bonds), comp );
+        MPI_Abort( comm, INSUFFICIENT_MEMORY );
+      }
+    }
+  }
+
+
+  /* hbonds list */
+  if( numH > 0 ) {
+    hbonds = *lists + HBONDS;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+    for( i = 0; i < n; ++i ) {
+      Hindex = system->my_atoms[i].Hindex;
+      if( Hindex > -1 ) {
+        system->my_atoms[i].num_hbonds =
+          (int)(MAX( Num_Entries(Hindex, hbonds)*saferzone, MIN_HBONDS ));
+
+        if( Hindex < numH-1 )
+          comp = Start_Index(Hindex+1, hbonds);
+        else comp = hbonds->num_intrs;
+
+        if( End_Index(Hindex, hbonds) > comp ) {
+          fprintf(stderr,"step%d-hbondchk failed: H=%d end(H)=%d str(H+1)=%d\n",
+                  step, Hindex, End_Index(Hindex,hbonds), comp );
+          MPI_Abort( comm, INSUFFICIENT_MEMORY );
+        }
+      }
+    }
+  }
+
+  } // omp parallel
+}
+
+
+void Init_Forces_noQEq_OMP( reax_system *system, control_params *control,
+			    simulation_data *data, storage *workspace,
+			    reax_list **lists, output_controls *out_control,
+			    MPI_Comm comm ) {
+#ifdef OMP_TIMING
+  double startTimeBase, endTimeBase;
+  startTimeBase = MPI_Wtime();
+#endif
+
+  int i, j, pi, pj;
+  int start_i, end_i, start_j, end_j;
+  int type_i, type_j;
+  int ihb, jhb, ihb_top, jhb_top;
+  int local, flag;
+  double r_ij, cutoff;
+  single_body_parameters *sbp_i, *sbp_j;
+  two_body_parameters *twbp;
+  far_neighbor_data *nbr_pj;
+  reax_atom *atom_i, *atom_j;
+  bond_data *ibond, *jbond;
+  reax_list *far_nbrs = *lists + FAR_NBRS;
+  reax_list *bonds = *lists + BONDS;
+  reax_list *hbonds = *lists + HBONDS;
+  int num_bonds = 0;
+  int num_hbonds = 0;
+  int btop_i = 0;
+  int btop_j = 0;
+  int renbr = (data->step-data->prev_steps) % control->reneighbor == 0;
+
+  // We will use CdDeltaReduction as a temporary (double) buffer to accumulate total_bond_order
+  // This is safe because CdDeltaReduction is currently zeroed and its accumulation doesn't start until BondsOMP()
+  double * tmp_bond_order = workspace->CdDeltaReduction;
+
+  // We do the same with forceReduction as a temporary (rvec) buffer to accumulate dDeltap_self
+  // This is safe because forceReduction is currently zeroed and its accumulation does start until Hydrogen_BondsOMP()
+  rvec * tmp_ddelta = workspace->forceReduction;
+
+  /* uncorrected bond orders */
+  cutoff = control->bond_cut;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) \
+  private(i, atom_i, type_i, pi, start_i, end_i, sbp_i, btop_i, ibond, ihb, ihb_top, \
+          j, atom_j, type_j, pj, start_j, end_j, sbp_j, nbr_pj, jbond, jhb, twbp)
+#endif
+  {
+
+    int nthreads = control->nthreads;
+#if defined(_OPENMP)
+    int tid = omp_get_thread_num();
+#else
+    int tid = 0;
+#endif
+    long reductionOffset = system->N * tid;
+    long totalReductionSize = system->N * nthreads;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50) reduction(+ : num_bonds)
+#endif
+  for (i = 0; i < system->N; ++i) {
+    atom_i = &(system->my_atoms[i]);
+    type_i  = atom_i->type;
+    sbp_i = &(system->reax_param.sbp[type_i]);
+
+    start_i = Start_Index(i, far_nbrs);
+    end_i   = End_Index(i, far_nbrs);
+
+    for( pj = start_i; pj < end_i; ++pj ) {
+      nbr_pj = &( far_nbrs->select.far_nbr_list[pj] );
+      if (nbr_pj->d <= cutoff) {
+	j = nbr_pj->nbr;
+	atom_j = &(system->my_atoms[j]);
+	type_j = atom_j->type;
+	sbp_j = &(system->reax_param.sbp[type_j]);
+	twbp = &(system->reax_param.tbp[type_i][type_j]);
+
+// #pragma omp critical
+// 	{
+// 	  btop_i = End_Index(i, bonds);
+// 	  if( BOp(workspace, bonds, control->bo_cut, i, btop_i, nbr_pj, sbp_i, sbp_j, twbp) ) {
+//             num_bonds++;
+//             btop_i++;
+//             Set_End_Index(i, btop_i, bonds);
+// 	  }
+	
+// 	}
+	
+	// Trying to minimize time spent in critical section by moving initial part of BOp()
+	// outside of critical section.
+
+	// Start top portion of BOp()
+	int jj = nbr_pj->nbr;
+	double C12, C34, C56;
+	double BO, BO_s, BO_pi, BO_pi2;
+	double bo_cut = control->bo_cut;
+
+	if( sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0 ) {
+	  C12 = twbp->p_bo1 * pow( nbr_pj->d / twbp->r_s, twbp->p_bo2 );
+	  BO_s = (1.0 + bo_cut) * exp( C12 );
+	}
+	else BO_s = C12 = 0.0;
+	
+	if( sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0 ) {
+	  C34 = twbp->p_bo3 * pow( nbr_pj->d / twbp->r_p, twbp->p_bo4 );
+	  BO_pi = exp( C34 );
+	}
+	else BO_pi = C34 = 0.0;
+	
+	if( sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0 ) {
+	  C56 = twbp->p_bo5 * pow( nbr_pj->d / twbp->r_pp, twbp->p_bo6 );
+	  BO_pi2= exp( C56 );
+	}
+	else BO_pi2 = C56 = 0.0;
+	
+	/* Initially BO values are the uncorrected ones, page 1 */
+	BO = BO_s + BO_pi + BO_pi2;
+	// End top portion of BOp()
+	
+	if(BO >= bo_cut) {
+	  int btop_j;
+	
+	  // Update indices in critical section
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+ 	  {
+	    btop_i = End_Index( i, bonds );
+	    btop_j = End_Index( j, bonds );
+	    Set_End_Index( j, btop_j+1, bonds );
+	    Set_End_Index( i, btop_i+1, bonds );
+ 	  } // omp critical
+	
+	  // Finish remaining BOp() work
+	  BOp_OMP(workspace, bonds, bo_cut,
+		  i , btop_i, nbr_pj, sbp_i, sbp_j, twbp, btop_j,
+		  C12, C34, C56, BO, BO_s, BO_pi, BO_pi2);
+	
+ 	  bond_data * ibond = &(bonds->select.bond_list[btop_i]);
+ 	  bond_order_data * bo_ij = &(ibond->bo_data);
+	
+ 	  bond_data * jbond = &(bonds->select.bond_list[btop_j]);
+ 	  bond_order_data * bo_ji = &(jbond->bo_data);
+	
+	  workspace->total_bond_order[i]      += bo_ij->BO;
+	  tmp_bond_order[reductionOffset + j] += bo_ji->BO;
+	
+	  rvec_Add(workspace->dDeltap_self[i],      bo_ij->dBOp);
+	  rvec_Add(tmp_ddelta[reductionOffset + j], bo_ji->dBOp);
+	
+	  btop_i++;
+	  num_bonds++;
+	} // if(BO>=bo_cut)
+	
+      } // if(cutoff)
+
+    } // for(pj)
+  } // for(i)
+
+  // Need to wait for all indices and tmp arrays accumulated.
+#if defined(_OPENMP)
+#pragma omp barrier
+#endif
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+  for(i=0; i<system->N; i++)
+    for(int t=0; t<nthreads; t++) {
+      const int indx = t*system->N + i;
+      workspace->dDeltap_self[i][0]  += tmp_ddelta[indx][0];
+      workspace->dDeltap_self[i][1]  += tmp_ddelta[indx][1];
+      workspace->dDeltap_self[i][2]  += tmp_ddelta[indx][2];
+      workspace->total_bond_order[i] += tmp_bond_order[indx];
+    }
+
+  /* hydrogen bond list */
+  if (control->hbond_cut > 0) {
+    cutoff = control->hbond_cut;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50) reduction(+ : num_hbonds)
+#endif
+     for (i = 0; i < system->n; ++i) {
+       atom_i = &(system->my_atoms[i]);
+       type_i  = atom_i->type;
+       sbp_i = &(system->reax_param.sbp[type_i]);
+       ihb = sbp_i->p_hbond;
+
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+       {
+
+       if (ihb == 1 || ihb == 2) {
+	 start_i = Start_Index(i, far_nbrs);
+	 end_i   = End_Index(i, far_nbrs);
+	
+	 for (pj = start_i; pj < end_i; ++pj) {
+	   nbr_pj = &( far_nbrs->select.far_nbr_list[pj] );
+	   j = nbr_pj->nbr;
+	   atom_j = &(system->my_atoms[j]);
+	   type_j = atom_j->type;
+	   if(type_j < 0) continue;
+	   sbp_j = &(system->reax_param.sbp[type_j]);
+	   jhb = sbp_j->p_hbond;
+
+	   if (nbr_pj->d <= control->hbond_cut) {
+	     int iflag = 0;
+	     int jflag = 0;
+	
+	     if(ihb==1 && jhb==2) iflag = 1;
+	     else if(j<system->n && ihb == 2 && jhb == 1) jflag = 1;
+	
+	     if(iflag || jflag) {
+		 if(iflag) {
+		   ihb_top = End_Index(atom_i->Hindex, hbonds);
+		   Set_End_Index(atom_i->Hindex, ihb_top+1, hbonds);
+		 } else if(jflag) {
+		   jhb_top = End_Index(atom_j->Hindex, hbonds);
+		   Set_End_Index(atom_j->Hindex, jhb_top+1, hbonds);
+		 }
+
+	       if(iflag) {
+		 hbonds->select.hbond_list[ihb_top].nbr = j;
+		 hbonds->select.hbond_list[ihb_top].scl = 1;
+		 hbonds->select.hbond_list[ihb_top].ptr = nbr_pj;
+	       } else if(jflag) {
+		 hbonds->select.hbond_list[jhb_top].nbr = i;
+		 hbonds->select.hbond_list[jhb_top].scl = -1;
+		 hbonds->select.hbond_list[jhb_top].ptr = nbr_pj;
+	       }
+	
+	       num_hbonds++;
+	     } // if(iflag || jflag)
+
+	   }
+	 }
+       }
+
+       } // omp critical
+     }
+
+  } // if(control->hbond > 0)
+
+  // Zero buffers for others to use as intended.
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+  for(i=0; i<totalReductionSize; i++) {
+    tmp_ddelta[i][0]  = 0.0;
+    tmp_ddelta[i][1]  = 0.0;
+    tmp_ddelta[i][2]  = 0.0;
+    tmp_bond_order[i] = 0.0;
+  }
+
+  } // omp
+
+  workspace->realloc.num_bonds = num_bonds;
+  workspace->realloc.num_hbonds = num_hbonds;
+
+  Validate_ListsOMP( system, workspace, lists, data->step,
+                  system->n, system->N, system->numH, comm );
+
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTEIFINDEX] += (endTimeBase-startTimeBase);
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Compute_ForcesOMP( reax_system *system, control_params *control,
+                     simulation_data *data, storage *workspace,
+                     reax_list **lists, output_controls *out_control,
+                     mpi_datatypes *mpi_data )
+{
+  int qeq_flag;
+  MPI_Comm comm = mpi_data->world;
+
+  // Init Forces
+#if defined(LOG_PERFORMANCE)
+  double t_start = 0;
+  if( system->my_rank == MASTER_NODE )
+    t_start = Get_Time( );
+#endif
+
+  Init_Forces_noQEq_OMP( system, control, data, workspace,
+			 lists, out_control, comm );
+
+#if defined(LOG_PERFORMANCE)
+  //MPI_Barrier( comm );
+  if( system->my_rank == MASTER_NODE )
+    Update_Timing_Info( &t_start, &(data->timing.init_forces) );
+#endif
+
+  // Bonded Interactions
+  Compute_Bonded_ForcesOMP( system, control, data, workspace,
+                         lists, out_control, mpi_data->world );
+
+#if defined(LOG_PERFORMANCE)
+  if( system->my_rank == MASTER_NODE )
+    Update_Timing_Info( &t_start, &(data->timing.bonded) );
+#endif
+
+  // Nonbonded Interactions
+  Compute_NonBonded_ForcesOMP( system, control, data, workspace,
+                            lists, out_control, mpi_data->world );
+
+#if defined(LOG_PERFORMANCE)
+  if( system->my_rank == MASTER_NODE )
+    Update_Timing_Info( &t_start, &(data->timing.nonb) );
+#endif
+
+  // Total Force
+  Compute_Total_ForceOMP( system, control, data, workspace, lists, mpi_data );
+
+#if defined(LOG_PERFORMANCE)
+  if( system->my_rank == MASTER_NODE )
+    Update_Timing_Info( &t_start, &(data->timing.bonded) );
+#endif
+}
diff -Naur lammps-19May17/src/USER-OMP/reaxc_forces_omp.h lammps-20Jun17/src/USER-OMP/reaxc_forces_omp.h
--- lammps-19May17/src/USER-OMP/reaxc_forces_omp.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_forces_omp.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,36 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#ifndef __FORCES_OMP_H_
+#define __FORCES_OMP_H_
+
+#include "reaxc_types.h"
+#include "reaxc_defs.h"
+
+void Init_Force_FunctionsOMP( control_params* );
+void Compute_ForcesOMP( reax_system*, control_params*, simulation_data*,
+                     storage*, reax_list**, output_controls*, mpi_datatypes* );
+#endif
diff -Naur lammps-19May17/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp lammps-20Jun17/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
--- lammps-19May17/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,252 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+
+#include "reaxc_hydrogen_bonds_omp.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_list.h"
+#include "reaxc_valence_angles.h"     // To access Calculate_Theta()
+#include "reaxc_valence_angles_omp.h" // To access Calculate_dCos_ThetaOMP()
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include  <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+void Hydrogen_BondsOMP( reax_system *system, control_params *control,
+                     simulation_data *data, storage *workspace,
+                     reax_list **lists, output_controls *out_control )
+{
+#ifdef OMP_TIMING
+  double endTimeBase, startTimeBase;
+  startTimeBase = MPI_Wtime();
+#endif
+
+  const int nthreads = control->nthreads;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) //default(none)
+#endif
+  {
+  int  i, j, k, pi, pk;
+  int  type_i, type_j, type_k;
+  int  start_j, end_j, hb_start_j, hb_end_j;
+  int  hblist[MAX_BONDS];
+  int  itr, top;
+  int  num_hb_intrs = 0;
+  ivec rel_jk;
+  double r_jk, theta, cos_theta, sin_xhz4, cos_xhz1, sin_theta2;
+  double e_hb, e_hb_thr = 0.0, exp_hb2, exp_hb3, CEhb1, CEhb2, CEhb3;
+  rvec dcos_theta_di, dcos_theta_dj, dcos_theta_dk;
+  rvec dvec_jk, force, ext_press;
+  hbond_parameters *hbp;
+  bond_order_data *bo_ij;
+  bond_data *pbond_ij;
+  far_neighbor_data *nbr_jk;
+  reax_list *bonds, *hbonds;
+  bond_data *bond_list;
+  hbond_data *hbond_list;
+
+  // tally variables
+  double fi_tmp[3], fk_tmp[3], delij[3], delkj[3];
+
+  bonds = (*lists) + BONDS;
+  bond_list = bonds->select.bond_list;
+  hbonds = (*lists) + HBONDS;
+  hbond_list = hbonds->select.hbond_list;
+
+  int natoms = system->n;
+#if defined(_OPENMP)
+  int tid = omp_get_thread_num();
+#else
+  int tid = 0;
+#endif
+  const int idelta = 1 + natoms/nthreads;
+  int ifrom = tid*idelta;
+  int ito   = ((ifrom + idelta) > natoms) ? natoms : ifrom + idelta;
+
+  long reductionOffset = (system->N * tid);
+
+  class PairReaxCOMP *pair_reax_ptr;
+  pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+
+  class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+  pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
+				    system->pair_ptr->vflag_either,
+				    natoms, system->pair_ptr->eatom,
+				    system->pair_ptr->vatom, thr);
+
+  /* loops below discover the Hydrogen bonds between i-j-k triplets.
+     here j is H atom and there has to be some bond between i and j.
+     Hydrogen bond is between j and k.
+     so in this function i->X, j->H, k->Z when we map
+     variables onto the ones in the handout.*/
+  //  for( j = 0; j < system->n; ++j )
+  for( j = ifrom; j < ito; ++j ) {
+    /* j has to be of type H */
+    if( system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1 ) {
+      /*set j's variables */
+      type_j     = system->my_atoms[j].type;
+      start_j    = Start_Index(j, bonds);
+      end_j      = End_Index(j, bonds);
+      hb_start_j = Start_Index( system->my_atoms[j].Hindex, hbonds );
+      hb_end_j   = End_Index( system->my_atoms[j].Hindex, hbonds );
+      if(type_j < 0) continue;
+
+      top = 0;
+      for( pi = start_j; pi < end_j; ++pi )  {
+        pbond_ij = &( bond_list[pi] );
+        i = pbond_ij->nbr;
+        type_i = system->my_atoms[i].type;
+	if(type_i < 0) continue;
+        bo_ij = &(pbond_ij->bo_data);
+
+        if( system->reax_param.sbp[type_i].p_hbond == 2 &&
+            bo_ij->BO >= HB_THRESHOLD )
+          hblist[top++] = pi;
+      }
+
+      for( pk = hb_start_j; pk < hb_end_j; ++pk ) {
+        /* set k's varibles */
+        k = hbond_list[pk].nbr;
+        type_k = system->my_atoms[k].type;
+	if(type_k < 0) continue;
+        nbr_jk = hbond_list[pk].ptr;
+        r_jk = nbr_jk->d;
+        rvec_Scale( dvec_jk, hbond_list[pk].scl, nbr_jk->dvec );
+
+        for( itr = 0; itr < top; ++itr ) {
+          pi = hblist[itr];
+          pbond_ij = &( bonds->select.bond_list[pi] );
+          i = pbond_ij->nbr;
+
+          if( system->my_atoms[i].orig_id != system->my_atoms[k].orig_id ) {
+            bo_ij = &(pbond_ij->bo_data);
+            type_i = system->my_atoms[i].type;
+	    if(type_i < 0) continue;
+            hbp = &(system->reax_param.hbp[ type_i ][ type_j ][ type_k ]);
+            ++num_hb_intrs;
+
+            Calculate_Theta( pbond_ij->dvec, pbond_ij->d, dvec_jk, r_jk,
+                             &theta, &cos_theta );
+            /* the derivative of cos(theta) */
+            Calculate_dCos_ThetaOMP( pbond_ij->dvec, pbond_ij->d, dvec_jk, r_jk,
+				     &dcos_theta_di, &dcos_theta_dj,
+				     &dcos_theta_dk );
+
+            /* hydrogen bond energy*/
+            sin_theta2 = sin( theta/2.0 );
+            sin_xhz4 = SQR(sin_theta2);
+            sin_xhz4 *= sin_xhz4;
+            cos_xhz1 = ( 1.0 - cos_theta );
+            exp_hb2 = exp( -hbp->p_hb2 * bo_ij->BO );
+            exp_hb3 = exp( -hbp->p_hb3 * ( hbp->r0_hb / r_jk +
+                                           r_jk / hbp->r0_hb - 2.0 ) );
+
+            e_hb_thr += e_hb = hbp->p_hb1 * (1.0 - exp_hb2) * exp_hb3 * sin_xhz4;
+
+            CEhb1 = hbp->p_hb1 * hbp->p_hb2 * exp_hb2 * exp_hb3 * sin_xhz4;
+            CEhb2 = -hbp->p_hb1/2.0 * (1.0 - exp_hb2) * exp_hb3 * cos_xhz1;
+            CEhb3 = -hbp->p_hb3 *
+              (-hbp->r0_hb / SQR(r_jk) + 1.0 / hbp->r0_hb) * e_hb;
+
+            /* hydrogen bond forces */
+            bo_ij->Cdbo += CEhb1; // dbo term
+
+            if( control->virial == 0 ) {
+	      // dcos terms
+              rvec_ScaledAdd(workspace->forceReduction[reductionOffset+i], +CEhb2, dcos_theta_di );
+              rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j], +CEhb2, dcos_theta_dj );
+              rvec_ScaledAdd(workspace->forceReduction[reductionOffset+k], +CEhb2, dcos_theta_dk );
+              // dr terms
+              rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j], -CEhb3/r_jk, dvec_jk );
+              rvec_ScaledAdd(workspace->forceReduction[reductionOffset+k], +CEhb3/r_jk, dvec_jk );
+            }
+            else {
+              /* for pressure coupling, terms that are not related to bond order
+                 derivatives are added directly into pressure vector/tensor */
+              rvec_Scale( force, +CEhb2, dcos_theta_di ); // dcos terms
+	      rvec_Add(workspace->forceReduction[reductionOffset+i], force );
+              rvec_iMultiply( ext_press, pbond_ij->rel_box, force );
+              rvec_ScaledAdd( workspace->my_ext_pressReduction[tid],1.0, ext_press );
+
+              rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j], +CEhb2, dcos_theta_dj );
+
+              ivec_Scale( rel_jk, hbond_list[pk].scl, nbr_jk->rel_box );
+              rvec_Scale( force, +CEhb2, dcos_theta_dk );
+              rvec_Add(workspace->forceReduction[reductionOffset+k], force );
+              rvec_iMultiply( ext_press, rel_jk, force );
+              rvec_ScaledAdd( workspace->my_ext_pressReduction[tid],1.0, ext_press );
+              // dr terms
+              rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j],-CEhb3/r_jk, dvec_jk );
+
+              rvec_Scale( force, CEhb3/r_jk, dvec_jk );
+              rvec_Add(workspace->forceReduction[reductionOffset+k], force );
+              rvec_iMultiply( ext_press, rel_jk, force );
+              rvec_ScaledAdd( workspace->my_ext_pressReduction[tid],1.0, ext_press );
+            }
+
+            /* tally into per-atom virials */
+            if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) {
+              rvec_ScaledSum( delij, 1., system->my_atoms[j].x,
+                                    -1., system->my_atoms[i].x );
+              rvec_ScaledSum( delkj, 1., system->my_atoms[j].x,
+                                     -1., system->my_atoms[k].x );
+
+              rvec_Scale(fi_tmp, CEhb2, dcos_theta_di);
+              rvec_Scale(fk_tmp, CEhb2, dcos_theta_dk);
+              rvec_ScaledAdd(fk_tmp, CEhb3/r_jk, dvec_jk);
+
+              pair_reax_ptr->ev_tally3_thr_proxy(system->pair_ptr,i,j,k,e_hb,0.0,fi_tmp,fk_tmp,delij,delkj,thr);
+	    }
+          }
+        }
+      }
+
+    }
+  }
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+  {
+    data->my_en.e_hb += e_hb_thr;
+  }
+
+  pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either,
+				  system->pair_ptr->vflag_either, thr);
+}
+
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTEHBONDSINDEX] += (endTimeBase-startTimeBase);
+#endif
+}
diff -Naur lammps-19May17/src/USER-OMP/reaxc_hydrogen_bonds_omp.h lammps-20Jun17/src/USER-OMP/reaxc_hydrogen_bonds_omp.h
--- lammps-19May17/src/USER-OMP/reaxc_hydrogen_bonds_omp.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_hydrogen_bonds_omp.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,35 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#ifndef __HBONDS_OMP_H_
+#define __HBONDS_OMP_H_
+
+#include "reaxc_types.h"
+
+void Hydrogen_BondsOMP( reax_system*, control_params*, simulation_data*,
+                     storage*, reax_list**, output_controls* );
+
+#endif
diff -Naur lammps-19May17/src/USER-OMP/reaxc_init_md_omp.cpp lammps-20Jun17/src/USER-OMP/reaxc_init_md_omp.cpp
--- lammps-19May17/src/USER-OMP/reaxc_init_md_omp.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_init_md_omp.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,186 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+#include "reaxc_init_md_omp.h"
+#include "reaxc_allocate.h"
+#include "reaxc_forces.h"
+#include "reaxc_forces_omp.h"
+#include "reaxc_io_tools.h"
+#include "reaxc_list.h"
+#include "reaxc_lookup.h"
+#include "reaxc_reset_tools.h"
+#include "reaxc_system_props.h"
+#include "reaxc_tool_box.h"
+#include "reaxc_vector.h"
+
+// Functions definedd in reaxc_init_md.cpp
+extern int Init_MPI_Datatypes(reax_system*, storage*, mpi_datatypes*, MPI_Comm, char*);
+extern int Init_System(reax_system*, control_params*, char*);
+extern int Init_Simulation_Data(reax_system*, control_params*, simulation_data*, char*);
+extern int Init_Workspace(reax_system*, control_params*, storage*, MPI_Comm, char*);
+
+/* ---------------------------------------------------------------------- */
+
+int Init_ListsOMP( reax_system *system, control_params *control,
+                 simulation_data *data, storage *workspace, reax_list **lists,
+                 mpi_datatypes *mpi_data, char *msg )
+{
+  int i, total_hbonds, total_bonds, bond_cap, num_3body, cap_3body, Htop;
+  int *hb_top, *bond_top;
+  MPI_Comm comm;
+
+  int mincap = system->mincap;
+  double safezone = system->safezone;
+  double saferzone = system->saferzone;
+
+  comm = mpi_data->world;
+  bond_top = (int*) calloc( system->total_cap, sizeof(int) );
+  hb_top = (int*) calloc( system->local_cap, sizeof(int) );
+  Estimate_Storages( system, control, lists,
+                     &Htop, hb_top, bond_top, &num_3body, comm );
+
+  if( control->hbond_cut > 0 ) {
+    /* init H indexes */
+    total_hbonds = 0;
+    for( i = 0; i < system->n; ++i ) {
+      system->my_atoms[i].num_hbonds = hb_top[i];
+      total_hbonds += hb_top[i];
+    }
+    total_hbonds = (int)(MAX( total_hbonds*saferzone, mincap*MIN_HBONDS ));
+
+    if( !Make_List( system->Hcap, total_hbonds, TYP_HBOND,
+                    *lists+HBONDS, comm ) ) {
+      fprintf( stderr, "not enough space for hbonds list. terminating!\n" );
+      MPI_Abort( comm, INSUFFICIENT_MEMORY );
+    }
+  }
+
+  total_bonds = 0;
+  for( i = 0; i < system->N; ++i ) {
+    system->my_atoms[i].num_bonds = bond_top[i];
+    total_bonds += bond_top[i];
+  }
+  bond_cap = (int)(MAX( total_bonds*safezone, mincap*MIN_BONDS ));
+
+  if( !Make_List( system->total_cap, bond_cap, TYP_BOND,
+                  *lists+BONDS, comm ) ) {
+    fprintf( stderr, "not enough space for bonds list. terminating!\n" );
+    MPI_Abort( comm, INSUFFICIENT_MEMORY );
+  }
+
+  int nthreads = control->nthreads;
+  reax_list *bonds = (*lists)+BONDS;
+
+  for (i = 0; i < bonds->num_intrs; ++i)
+    bonds->select.bond_list[i].bo_data.CdboReduction =
+      (double*) smalloc(sizeof(double)*nthreads, "CdboReduction", comm);
+
+  /* 3bodies list */
+  cap_3body = (int)(MAX( num_3body*safezone, MIN_3BODIES ));
+  if( !Make_List( bond_cap, cap_3body, TYP_THREE_BODY,
+		  *lists+THREE_BODIES, comm ) ){
+
+    fprintf( stderr, "Problem in initializing angles list. Terminating!\n" );
+    MPI_Abort( comm, INSUFFICIENT_MEMORY );
+  }
+
+  free( hb_top );
+  free( bond_top );
+
+  return SUCCESS;
+}
+
+/* ---------------------------------------------------------------------- */
+
+// The only difference with the MPI-only function is calls to Init_ListsOMP and Init_Force_FunctionsOMP().
+void InitializeOMP( reax_system *system, control_params *control,
+                 simulation_data *data, storage *workspace,
+                 reax_list **lists, output_controls *out_control,
+                 mpi_datatypes *mpi_data, MPI_Comm comm )
+{
+  char msg[MAX_STR];
+
+
+  if( Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE ) {
+    fprintf( stderr, "p%d: init_mpi_datatypes: could not create datatypes\n",
+             system->my_rank );
+    fprintf( stderr, "p%d: mpi_data couldn't be initialized! terminating.\n",
+             system->my_rank );
+    MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
+  }
+
+  if( Init_System(system, control, msg) == FAILURE ){
+    fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
+    fprintf( stderr, "p%d: system could not be initialized! terminating.\n",
+             system->my_rank );
+    MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
+  }
+
+  if( Init_Simulation_Data( system, control, data, msg ) == FAILURE ) {
+    fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
+    fprintf( stderr, "p%d: sim_data couldn't be initialized! terminating.\n",
+             system->my_rank );
+    MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
+  }
+
+  if( Init_Workspace( system, control, workspace, mpi_data->world, msg ) ==
+      FAILURE ) {
+    fprintf( stderr, "p%d:init_workspace: not enough memory\n",
+             system->my_rank );
+    fprintf( stderr, "p%d:workspace couldn't be initialized! terminating.\n",
+             system->my_rank );
+    MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
+  }
+
+  if( Init_ListsOMP( system, control, data, workspace, lists, mpi_data, msg ) ==
+      FAILURE ) {
+      fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
+      fprintf( stderr, "p%d: system could not be initialized! terminating.\n",
+               system->my_rank );
+      MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
+    }
+
+  if( Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) {
+    fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
+    fprintf( stderr, "p%d: could not open output files! terminating...\n",
+             system->my_rank );
+    MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
+  }
+
+  if( control->tabulate ) {
+    if( Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE ) {
+      fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
+      fprintf( stderr, "p%d: couldn't create lookup table! terminating.\n",
+               system->my_rank );
+      MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
+    }
+  }
+
+
+  Init_Force_FunctionsOMP( control );
+}
+
diff -Naur lammps-19May17/src/USER-OMP/reaxc_init_md_omp.h lammps-20Jun17/src/USER-OMP/reaxc_init_md_omp.h
--- lammps-19May17/src/USER-OMP/reaxc_init_md_omp.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_init_md_omp.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,34 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#ifndef __INIT_MD_OMP_H_
+#define __INIT_MD_OMP_H_
+
+#include "reaxc_types.h"
+
+void InitializeOMP( reax_system*, control_params*, simulation_data*, storage*,
+                 reax_list**, output_controls*, mpi_datatypes*, MPI_Comm );
+#endif
diff -Naur lammps-19May17/src/USER-OMP/reaxc_multi_body_omp.cpp lammps-20Jun17/src/USER-OMP/reaxc_multi_body_omp.cpp
--- lammps-19May17/src/USER-OMP/reaxc_multi_body_omp.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_multi_body_omp.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,297 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+#include "thr_data.h"
+
+#include "reaxc_multi_body_omp.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_list.h"
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include  <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+void Atom_EnergyOMP( reax_system *system, control_params *control,
+                  simulation_data *data, storage *workspace, reax_list **lists,
+                  output_controls *out_control )
+{
+#ifdef OMP_TIMING
+  double endTimeBase, startTimeBase;
+  startTimeBase = MPI_Wtime();
+#endif
+
+  /* Initialize parameters */
+  double p_lp1 = system->reax_param.gp.l[15];
+  double p_lp3 = system->reax_param.gp.l[5];
+  double p_ovun3 = system->reax_param.gp.l[32];
+  double p_ovun4 = system->reax_param.gp.l[31];
+  double p_ovun6 = system->reax_param.gp.l[6];
+  double p_ovun7 = system->reax_param.gp.l[8];
+  double p_ovun8 = system->reax_param.gp.l[9];
+
+  int natoms = system->n;
+  int nthreads = control->nthreads;
+  reax_list *bonds = (*lists) + BONDS;
+
+  double total_Elp = 0.0;
+  double total_Eun = 0.0;
+  double total_Eov = 0.0;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) reduction(+:total_Elp, total_Eun, total_Eov)
+#endif
+{
+  int i, j, pj, type_i, type_j;
+  double Delta_lpcorr, dfvl;
+  double e_lp, expvd2, inv_expvd2, dElp, CElp, DlpVi;
+  double e_lph, Di, vov3, deahu2dbo, deahu2dsbo;
+  double e_ov, CEover1, CEover2, CEover3, CEover4;
+  double exp_ovun1, exp_ovun2, sum_ovun1, sum_ovun2;
+  double exp_ovun2n, exp_ovun6, exp_ovun8;
+  double inv_exp_ovun1, inv_exp_ovun2, inv_exp_ovun2n, inv_exp_ovun8;
+  double e_un, CEunder1, CEunder2, CEunder3, CEunder4;
+  double eng_tmp, f_tmp;
+  double p_lp2, p_ovun2, p_ovun5;
+  int numbonds;
+
+  single_body_parameters *sbp_i, *sbp_j;
+  two_body_parameters *twbp;
+  bond_data *pbond;
+  bond_order_data *bo_ij;
+
+#if defined(_OPENMP)
+  int tid = omp_get_thread_num();
+#else
+  int tid = 0;
+#endif
+
+  long reductionOffset = (system->N * tid);
+  class PairReaxCOMP *pair_reax_ptr;
+  pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+  class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+  pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
+				    system->pair_ptr->vflag_either, natoms,
+				    system->pair_ptr->eatom, system->pair_ptr->vatom, thr);
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+  for ( i = 0; i < system->n; ++i) {
+    type_i = system->my_atoms[i].type;
+    if(type_i < 0) continue;
+    sbp_i = &(system->reax_param.sbp[ type_i ]);
+
+    /* lone-pair Energy */
+    p_lp2 = sbp_i->p_lp2;
+    expvd2 = exp( -75 * workspace->Delta_lp[i] );
+    inv_expvd2 = 1. / (1. + expvd2 );
+
+    numbonds = 0;
+    e_lp = 0.0;
+    for( pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj )
+      numbonds ++;
+
+    /* calculate the energy */
+    if(numbonds > 0)
+      total_Elp += e_lp =
+	p_lp2 * workspace->Delta_lp[i] * inv_expvd2;
+
+    dElp = p_lp2 * inv_expvd2 +
+      75 * p_lp2 * workspace->Delta_lp[i] * expvd2 * SQR(inv_expvd2);
+    CElp = dElp * workspace->dDelta_lp[i];
+
+    if(numbonds > 0) workspace->CdDelta[i] += CElp;  // lp - 1st term
+
+    /* tally into per-atom energy */
+    if( system->pair_ptr->evflag)
+      pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, i, system->n, 1,
+					e_lp, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
+
+    /* correction for C2 */
+    if( p_lp3 > 0.001 && !strcmp(system->reax_param.sbp[type_i].name, "C") )
+      for( pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj ) {
+        j = bonds->select.bond_list[pj].nbr;
+        type_j = system->my_atoms[j].type;
+	if(type_j < 0) continue;
+
+        if( !strcmp( system->reax_param.sbp[type_j].name, "C" ) ) {
+          twbp = &( system->reax_param.tbp[type_i][type_j]);
+          bo_ij = &( bonds->select.bond_list[pj].bo_data );
+          Di = workspace->Delta[i];
+          vov3 = bo_ij->BO - Di - 0.040*pow(Di, 4.);
+	
+          if( vov3 > 3. ) {
+	    total_Elp += e_lph = p_lp3 * SQR(vov3-3.0);
+
+            deahu2dbo = 2.*p_lp3*(vov3 - 3.);
+            deahu2dsbo = 2.*p_lp3*(vov3 - 3.)*(-1. - 0.16*pow(Di, 3.));
+	
+            bo_ij->Cdbo += deahu2dbo;
+            workspace->CdDelta[i] += deahu2dsbo;
+	
+            /* tally into per-atom energy */
+            if( system->pair_ptr->evflag)
+              pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, j, system->n, 1,
+						e_lph, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
+          }
+        }
+      }
+  }
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(guided)
+#endif
+  for (i = 0; i < system->n; ++i) {
+    type_i = system->my_atoms[i].type;
+    if(type_i < 0) continue;
+    sbp_i = &(system->reax_param.sbp[ type_i ]);
+
+    /* over-coordination energy */
+    if( sbp_i->mass > 21.0 )
+      dfvl = 0.0;
+    else dfvl = 1.0; // only for 1st-row elements
+
+    p_ovun2 = sbp_i->p_ovun2;
+    sum_ovun1 = sum_ovun2 = 0;
+    for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) {
+      j = bonds->select.bond_list[pj].nbr;
+      type_j = system->my_atoms[j].type;
+      if(type_j < 0) continue;
+      bo_ij = &(bonds->select.bond_list[pj].bo_data);
+      twbp = &(system->reax_param.tbp[ type_i ][ type_j ]);
+
+      sum_ovun1 += twbp->p_ovun1 * twbp->De_s * bo_ij->BO;
+      sum_ovun2 += (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j])*
+	( bo_ij->BO_pi + bo_ij->BO_pi2 );
+    }
+
+    exp_ovun1 = p_ovun3 * exp( p_ovun4 * sum_ovun2 );
+    inv_exp_ovun1 = 1.0 / (1 + exp_ovun1);
+    Delta_lpcorr  = workspace->Delta[i] -
+      (dfvl * workspace->Delta_lp_temp[i]) * inv_exp_ovun1;
+
+    exp_ovun2 = exp( p_ovun2 * Delta_lpcorr );
+    inv_exp_ovun2 = 1.0 / (1.0 + exp_ovun2);
+
+    DlpVi = 1.0 / (Delta_lpcorr + sbp_i->valency + 1e-8);
+    CEover1 = Delta_lpcorr * DlpVi * inv_exp_ovun2;
+
+    total_Eov += e_ov = sum_ovun1 * CEover1;
+
+    CEover2 = sum_ovun1 * DlpVi * inv_exp_ovun2 *
+      (1.0 - Delta_lpcorr * ( DlpVi + p_ovun2 * exp_ovun2 * inv_exp_ovun2 ));
+
+    CEover3 = CEover2 * (1.0 - dfvl * workspace->dDelta_lp[i] * inv_exp_ovun1 );
+
+    CEover4 = CEover2 * (dfvl * workspace->Delta_lp_temp[i]) *
+      p_ovun4 * exp_ovun1 * SQR(inv_exp_ovun1);
+
+
+    /* under-coordination potential */
+    p_ovun2 = sbp_i->p_ovun2;
+    p_ovun5 = sbp_i->p_ovun5;
+
+    exp_ovun2n = 1.0 / exp_ovun2;
+    exp_ovun6 = exp( p_ovun6 * Delta_lpcorr );
+    exp_ovun8 = p_ovun7 * exp(p_ovun8 * sum_ovun2);
+    inv_exp_ovun2n = 1.0 / (1.0 + exp_ovun2n);
+    inv_exp_ovun8 = 1.0 / (1.0 + exp_ovun8);
+
+    numbonds = 0;
+    e_un = 0.0;
+    for( pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj )
+      numbonds ++;
+
+    if(numbonds > 0) total_Eun += e_un =
+		       -p_ovun5 * (1.0 - exp_ovun6) * inv_exp_ovun2n * inv_exp_ovun8;
+
+    CEunder1 = inv_exp_ovun2n *
+      ( p_ovun5 * p_ovun6 * exp_ovun6 * inv_exp_ovun8 +
+        p_ovun2 * e_un * exp_ovun2n );
+    CEunder2 = -e_un * p_ovun8 * exp_ovun8 * inv_exp_ovun8;
+    CEunder3 = CEunder1 * (1.0 - dfvl*workspace->dDelta_lp[i]*inv_exp_ovun1);
+    CEunder4 = CEunder1 * (dfvl*workspace->Delta_lp_temp[i]) *
+      p_ovun4 * exp_ovun1 * SQR(inv_exp_ovun1) + CEunder2;
+
+    /* tally into per-atom energy */
+    if (system->pair_ptr->evflag) {
+      eng_tmp = e_ov;
+      if(numbonds > 0) eng_tmp+= e_un;
+      pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, i, system->n, 1,
+					eng_tmp, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
+    }
+
+    /* forces */
+    workspace->CdDelta[i] += CEover3;   // OvCoor - 2nd term
+    if(numbonds > 0) workspace->CdDelta[i] += CEunder3;  // UnCoor - 1st term
+
+    for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) {
+      pbond = &(bonds->select.bond_list[pj]);
+      j = pbond->nbr;
+      bo_ij = &(pbond->bo_data);
+      twbp  = &(system->reax_param.tbp[ system->my_atoms[i].type ]
+                [system->my_atoms[pbond->nbr].type]);
+
+      bo_ij->Cdbo += CEover1 * twbp->p_ovun1 * twbp->De_s; // OvCoor-1st
+      workspace->CdDeltaReduction[reductionOffset+j] +=
+	CEover4 * (1.0 - dfvl*workspace->dDelta_lp[j]) * (bo_ij->BO_pi + bo_ij->BO_pi2); // OvCoor-3a
+
+      bo_ij->Cdbopi += CEover4 *
+        (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // OvCoor-3b
+      bo_ij->Cdbopi2 += CEover4 *
+        (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]);  // OvCoor-3b
+
+      workspace->CdDeltaReduction[reductionOffset+j] +=
+	CEunder4 * (1.0 - dfvl*workspace->dDelta_lp[j]) * (bo_ij->BO_pi + bo_ij->BO_pi2);   // UnCoor - 2a
+
+      bo_ij->Cdbopi += CEunder4 *
+        (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]);  // UnCoor-2b
+      bo_ij->Cdbopi2 += CEunder4 *
+        (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]);  // UnCoor-2b
+    }
+  }
+
+  pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either,
+				  system->pair_ptr->vflag_either, thr);
+
+ }
+
+ data->my_en.e_lp += total_Elp;
+ data->my_en.e_ov += total_Eov;
+ data->my_en.e_un += total_Eun;
+
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTEATOMENERGYINDEX] += (endTimeBase-startTimeBase);
+#endif
+}
diff -Naur lammps-19May17/src/USER-OMP/reaxc_multi_body_omp.h lammps-20Jun17/src/USER-OMP/reaxc_multi_body_omp.h
--- lammps-19May17/src/USER-OMP/reaxc_multi_body_omp.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_multi_body_omp.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,35 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#ifndef __MULTI_BODY_OMP_H_
+#define __MULTI_BODY_OMP_H_
+
+#include "reaxc_types.h"
+
+void Atom_EnergyOMP( reax_system*, control_params*, simulation_data*,
+                  storage*, reax_list**, output_controls* );
+
+#endif
diff -Naur lammps-19May17/src/USER-OMP/reaxc_nonbonded_omp.cpp lammps-20Jun17/src/USER-OMP/reaxc_nonbonded_omp.cpp
--- lammps-19May17/src/USER-OMP/reaxc_nonbonded_omp.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_nonbonded_omp.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,400 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+#include "thr_data.h"
+
+#include "reaxc_types.h"
+
+#include "reaxc_nonbonded.h"
+#include "reaxc_nonbonded_omp.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_list.h"
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include  <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control,
+			     simulation_data *data, storage *workspace,
+			     reax_list **lists, output_controls *out_control ) {
+
+  int natoms = system->n;
+  int nthreads = control->nthreads;
+  long totalReductionSize = system->N * nthreads;
+  reax_list *far_nbrs = (*lists) + FAR_NBRS;
+  double p_vdW1 = system->reax_param.gp.l[28];
+  double p_vdW1i = 1.0 / p_vdW1;
+  double total_EvdW = 0.;
+  double total_Eele = 0.;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) reduction(+: total_EvdW, total_Eele)
+#endif
+  {
+#if defined(_OPENMP)
+    int tid = omp_get_thread_num();
+#else
+    int tid = 0;
+#endif
+  int i, j, pj;
+  int start_i, end_i, orig_i, orig_j, flag;
+  double powr_vdW1, powgi_vdW1;
+  double tmp, r_ij, fn13, exp1, exp2;
+  double Tap, dTap, dfn13, CEvd, CEclmb, de_core;
+  double dr3gamij_1, dr3gamij_3;
+  double e_ele, e_ele_thr, e_vdW, e_vdW_thr, e_core, SMALL = 0.0001;
+  double e_lg, de_lg, r_ij5, r_ij6, re6;
+  rvec temp, ext_press;
+  two_body_parameters *twbp;
+  far_neighbor_data *nbr_pj;
+
+  // Tallying variables:
+  double pe_vdw, f_tmp, delij[3];
+
+  long reductionOffset = (system->N * tid);
+
+  class PairReaxCOMP *pair_reax_ptr;
+  pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+  class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+  pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
+				    system->pair_ptr->vflag_either,
+				    natoms, system->pair_ptr->eatom,
+				    system->pair_ptr->vatom, thr);
+  e_core = 0;
+  e_vdW = 0;
+  e_vdW_thr = 0;
+  e_lg = 0;
+  de_lg = 0.0;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+  for( i = 0; i < natoms; ++i ) {
+    if(system->my_atoms[i].type < 0) continue;
+    start_i = Start_Index(i, far_nbrs);
+    end_i   = End_Index(i, far_nbrs);
+    orig_i  = system->my_atoms[i].orig_id;
+
+    for( pj = start_i; pj < end_i; ++pj ) {
+      nbr_pj = &(far_nbrs->select.far_nbr_list[pj]);
+      j = nbr_pj->nbr;
+      orig_j  = system->my_atoms[j].orig_id;
+
+      flag = 0;
+      if(nbr_pj->d <= control->nonb_cut) {
+	if(j < natoms) flag = 1;
+	else if (orig_i < orig_j) flag = 1;
+	else if (orig_i == orig_j) {
+	  if (nbr_pj->dvec[2] > SMALL) flag = 1;
+	  else if (fabs(nbr_pj->dvec[2]) < SMALL) {
+	    if (nbr_pj->dvec[1] > SMALL) flag = 1;
+	    else if (fabs(nbr_pj->dvec[1]) < SMALL && nbr_pj->dvec[0] > SMALL)
+	      flag = 1;
+	  }
+	}
+      }
+
+      if (flag) {
+	
+	r_ij = nbr_pj->d;
+	twbp = &(system->reax_param.tbp[ system->my_atoms[i].type ]
+		 [ system->my_atoms[j].type ]);
+	
+	/* Calculate Taper and its derivative */
+	// Tap = nbr_pj->Tap;   -- precomputed during compte_H
+	Tap = workspace->Tap[7] * r_ij + workspace->Tap[6];
+	Tap = Tap * r_ij + workspace->Tap[5];
+	Tap = Tap * r_ij + workspace->Tap[4];
+	Tap = Tap * r_ij + workspace->Tap[3];
+	Tap = Tap * r_ij + workspace->Tap[2];
+	Tap = Tap * r_ij + workspace->Tap[1];
+	Tap = Tap * r_ij + workspace->Tap[0];
+	
+	dTap = 7*workspace->Tap[7] * r_ij + 6*workspace->Tap[6];
+	dTap = dTap * r_ij + 5*workspace->Tap[5];
+	dTap = dTap * r_ij + 4*workspace->Tap[4];
+	dTap = dTap * r_ij + 3*workspace->Tap[3];
+	dTap = dTap * r_ij + 2*workspace->Tap[2];
+	dTap += workspace->Tap[1]/r_ij;
+	
+	/*vdWaals Calculations*/
+	if(system->reax_param.gp.vdw_type==1 || system->reax_param.gp.vdw_type==3)
+	  { // shielding
+	    powr_vdW1 = pow(r_ij, p_vdW1);
+	    powgi_vdW1 = pow( 1.0 / twbp->gamma_w, p_vdW1);
+	
+	    fn13 = pow( powr_vdW1 + powgi_vdW1, p_vdW1i );
+	    exp1 = exp( twbp->alpha * (1.0 - fn13 / twbp->r_vdW) );
+	    exp2 = exp( 0.5 * twbp->alpha * (1.0 - fn13 / twbp->r_vdW) );
+	
+	    e_vdW = twbp->D * (exp1 - 2.0 * exp2);
+	    total_EvdW += Tap * e_vdW;
+	
+	    dfn13 = pow( powr_vdW1 + powgi_vdW1, p_vdW1i - 1.0) *
+	      pow(r_ij, p_vdW1 - 2.0);
+
+	    CEvd = dTap * e_vdW -
+	      Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13;
+	  }
+	else{ // no shielding
+	  exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
+	  exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
+	
+	  e_vdW = twbp->D * (exp1 - 2.0 * exp2);
+	  total_EvdW += Tap * e_vdW;
+	
+	  CEvd = dTap * e_vdW -
+	      Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) / r_ij;
+	}
+	
+	if(system->reax_param.gp.vdw_type==2 || system->reax_param.gp.vdw_type==3)
+	  { // innner wall
+	    e_core = twbp->ecore * exp(twbp->acore * (1.0-(r_ij/twbp->rcore)));
+	    total_EvdW += Tap * e_core;
+	
+	    de_core = -(twbp->acore/twbp->rcore) * e_core;
+	    CEvd += dTap * e_core + Tap * de_core / r_ij;
+	
+	    //  lg correction, only if lgvdw is yes
+	    if (control->lgflag) {
+	      r_ij5 = pow( r_ij, 5.0 );
+	      r_ij6 = pow( r_ij, 6.0 );
+	      re6 = pow( twbp->lgre, 6.0 );
+	
+	      e_lg = -(twbp->lgcij/( r_ij6 + re6 ));
+	      total_EvdW += Tap * e_lg;
+	
+	      de_lg = -6.0 * e_lg *  r_ij5 / ( r_ij6 + re6 ) ;
+	      CEvd += dTap * e_lg + Tap * de_lg / r_ij;
+	    }
+	
+	  }
+	
+	/*Coulomb Calculations*/
+	dr3gamij_1 = ( r_ij * r_ij * r_ij + twbp->gamma );
+	dr3gamij_3 = pow( dr3gamij_1 , 0.33333333333333 );
+	
+	tmp = Tap / dr3gamij_3;
+	total_Eele += e_ele =
+	  C_ele * system->my_atoms[i].q * system->my_atoms[j].q * tmp;
+	
+	CEclmb = C_ele * system->my_atoms[i].q * system->my_atoms[j].q *
+	  ( dTap -  Tap * r_ij / dr3gamij_1 ) / dr3gamij_3;
+	
+	/* tally into per-atom energy */
+	if( system->pair_ptr->evflag || system->pair_ptr->vflag_atom) {
+	  pe_vdw = Tap * (e_vdW + e_core + e_lg);
+	  rvec_ScaledSum( delij, 1., system->my_atoms[i].x,
+			  -1., system->my_atoms[j].x );
+	  f_tmp = -(CEvd + CEclmb);
+	  pair_reax_ptr->ev_tally_thr_proxy( system->pair_ptr, i, j, natoms,
+					     1, pe_vdw, e_ele, f_tmp,
+					     delij[0], delij[1], delij[2], thr);
+	}
+	
+	if( control->virial == 0 ) {
+	  rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
+	  rvec_ScaledAdd( workspace->forceReduction[reductionOffset+j],
+			  +(CEvd + CEclmb), nbr_pj->dvec );
+	}
+	else { /* NPT, iNPT or sNPT */
+	  /* for pressure coupling, terms not related to bond order
+	     derivatives are added directly into pressure vector/tensor */
+	
+	  rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec );
+	  rvec_ScaledAdd( workspace->f[reductionOffset+i], -1., temp );
+	  rvec_Add( workspace->forceReduction[reductionOffset+j], temp);
+	
+	  rvec_iMultiply( ext_press, nbr_pj->rel_box, temp );
+	
+	  rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+	}
+	}
+      }
+    }
+
+  pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either,
+				  system->pair_ptr->vflag_either, thr);
+  } // parallel region
+
+  data->my_en.e_vdW = total_EvdW;
+  data->my_en.e_ele = total_Eele;
+
+  Compute_Polarization_Energy( system, data );
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *system,control_params *control,
+				      simulation_data *data, storage *workspace,
+				      reax_list **lists,
+				      output_controls *out_control ) {
+
+  double SMALL = 0.0001;
+  int  natoms = system->n;
+  reax_list *far_nbrs = (*lists) + FAR_NBRS;
+  int  nthreads = control->nthreads;
+  long totalReductionSize = system->N * nthreads;
+  double total_EvdW = 0.;
+  double total_Eele = 0.;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) reduction(+:total_EvdW, total_Eele)
+#endif
+  {
+  int i, j, pj, r;
+  int type_i, type_j, tmin, tmax;
+  int start_i, end_i, orig_i, orig_j, flag;
+  double r_ij, base, dif;
+  double e_vdW, e_ele;
+  double CEvd, CEclmb;
+  double f_tmp, delij[3];
+  rvec temp, ext_press;
+  far_neighbor_data *nbr_pj;
+  LR_lookup_table *t;
+#if defined(_OPENMP)
+  int tid = omp_get_thread_num();
+  #else
+  int tid = 0;
+#endif
+  long froffset = (system->N * tid);
+
+  class PairReaxCOMP *pair_reax_ptr;
+  pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+  class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+  pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
+				    system->pair_ptr->vflag_either,
+				    natoms, system->pair_ptr->eatom,
+				    system->pair_ptr->vatom, thr);
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+  for (i = 0; i < natoms; ++i) {
+    type_i  = system->my_atoms[i].type;
+    if(type_i < 0) continue;
+    start_i = Start_Index(i,far_nbrs);
+    end_i   = End_Index(i,far_nbrs);
+    orig_i  = system->my_atoms[i].orig_id;
+
+    for (pj = start_i; pj < end_i; ++pj) {
+      nbr_pj = &(far_nbrs->select.far_nbr_list[pj]);
+      j = nbr_pj->nbr;
+      type_j = system->my_atoms[j].type;
+      if(type_j < 0) continue;
+      orig_j  = system->my_atoms[j].orig_id;
+
+      flag = 0;
+      if(nbr_pj->d <= control->nonb_cut) {
+	if(j < natoms) flag = 1;
+	else if (orig_i < orig_j) flag = 1;
+	else if (orig_i == orig_j) {
+	  if (nbr_pj->dvec[2] > SMALL) flag = 1;
+	  else if (fabs(nbr_pj->dvec[2]) < SMALL) {
+	    if (nbr_pj->dvec[1] > SMALL) flag = 1;
+	    else if (fabs(nbr_pj->dvec[1]) < SMALL && nbr_pj->dvec[0] > SMALL)
+	      flag = 1;
+	  }
+	}
+
+      }
+
+      if (flag) {
+	
+	r_ij   = nbr_pj->d;
+	tmin  = MIN( type_i, type_j );
+	tmax  = MAX( type_i, type_j );
+	t = &( LR[tmin][tmax] );
+	
+	/* Cubic Spline Interpolation */
+	r = (int)(r_ij * t->inv_dx);
+	if( r == 0 )  ++r;
+	base = (double)(r+1) * t->dx;
+	dif = r_ij - base;
+	
+	e_vdW = ((t->vdW[r].d*dif + t->vdW[r].c)*dif + t->vdW[r].b)*dif +
+	  t->vdW[r].a;
+	
+	e_ele = ((t->ele[r].d*dif + t->ele[r].c)*dif + t->ele[r].b)*dif +
+	  t->ele[r].a;
+	e_ele *= system->my_atoms[i].q * system->my_atoms[j].q;
+	
+	total_EvdW += e_vdW;
+	total_Eele += e_ele;
+	
+	CEvd = ((t->CEvd[r].d*dif + t->CEvd[r].c)*dif + t->CEvd[r].b)*dif +
+	  t->CEvd[r].a;
+	
+	CEclmb = ((t->CEclmb[r].d*dif+t->CEclmb[r].c)*dif+t->CEclmb[r].b)*dif +
+	  t->CEclmb[r].a;
+	CEclmb *= system->my_atoms[i].q * system->my_atoms[j].q;
+	
+	/* tally into per-atom energy */
+	if( system->pair_ptr->evflag || system->pair_ptr->vflag_atom) {
+	  rvec_ScaledSum( delij, 1., system->my_atoms[i].x,
+			  -1., system->my_atoms[j].x );
+	  f_tmp = -(CEvd + CEclmb);
+	  pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, j, natoms, 1, e_vdW, e_ele,
+					    f_tmp, delij[0], delij[1], delij[2], thr);
+	}
+	
+	if( control->virial == 0 ) {
+	  rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
+	  rvec_ScaledAdd( workspace->forceReduction[froffset+j],
+			  +(CEvd + CEclmb), nbr_pj->dvec );
+	}
+	else { // NPT, iNPT or sNPT
+	  /* for pressure coupling, terms not related to bond order derivatives
+	     are added directly into pressure vector/tensor */
+	  rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec );
+	
+	  rvec_ScaledAdd( workspace->f[i], -1., temp );
+	  rvec_Add( workspace->forceReduction[froffset+j], temp );
+	
+	  rvec_iMultiply( ext_press, nbr_pj->rel_box, temp );
+	  rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+	}
+      }
+    }
+  }
+
+  pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either,
+				  system->pair_ptr->vflag_either, thr);
+  } // end omp parallel
+
+  data->my_en.e_vdW = total_EvdW;
+  data->my_en.e_ele = total_Eele;
+
+  Compute_Polarization_Energy( system, data );
+}
diff -Naur lammps-19May17/src/USER-OMP/reaxc_nonbonded_omp.h lammps-20Jun17/src/USER-OMP/reaxc_nonbonded_omp.h
--- lammps-19May17/src/USER-OMP/reaxc_nonbonded_omp.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_nonbonded_omp.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,38 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#ifndef __NONBONDED_OMP_H_
+#define __NONBONDED_OMP_H_
+
+#include "reaxc_types.h"
+
+void vdW_Coulomb_Energy_OMP( reax_system*, control_params*, simulation_data*,
+			    storage*, reax_list**, output_controls* );
+
+void Tabulated_vdW_Coulomb_Energy_OMP( reax_system*, control_params*,
+				       simulation_data*, storage*,
+				       reax_list**, output_controls* );
+#endif
diff -Naur lammps-19May17/src/USER-OMP/reaxc_torsion_angles_omp.cpp lammps-20Jun17/src/USER-OMP/reaxc_torsion_angles_omp.cpp
--- lammps-19May17/src/USER-OMP/reaxc_torsion_angles_omp.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_torsion_angles_omp.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -0,0 +1,477 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+#include "thr_data.h"
+
+#include "reaxc_types.h"
+#include "reaxc_torsion_angles_omp.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_list.h"
+#include "reaxc_tool_box.h"
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+#define MIN_SINE 1e-10
+
+using namespace LAMMPS_NS;
+
+// Functions defined in reaxc_torsion_angles.cpp
+extern double Calculate_Omega(rvec, double, rvec, double, rvec, double, rvec, double,
+			    three_body_interaction_data*, three_body_interaction_data*,
+			    rvec, rvec, rvec, rvec, output_controls*);
+
+/* ---------------------------------------------------------------------- */
+
+void Torsion_AnglesOMP( reax_system *system, control_params *control,
+                     simulation_data *data, storage *workspace,
+                     reax_list **lists, output_controls *out_control )
+{
+#ifdef OMP_TIMING
+  double endTimeBase, startTimeBase;
+  startTimeBase = MPI_Wtime();
+#endif
+
+  int natoms = system->n;
+  reax_list *bonds = (*lists) + BONDS;
+  reax_list *thb_intrs = (*lists) + THREE_BODIES;
+  double p_tor2 = system->reax_param.gp.l[23];
+  double p_tor3 = system->reax_param.gp.l[24];
+  double p_tor4 = system->reax_param.gp.l[25];
+  double p_cot2 = system->reax_param.gp.l[27];
+  double total_Etor = 0;
+  double total_Econ = 0;
+  int  nthreads = control->nthreads;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) reduction(+: total_Etor, total_Econ)
+#endif
+  {
+  int i, j, k, l, pi, pj, pk, pl, pij, plk;
+  int type_i, type_j, type_k, type_l;
+  int start_j, end_j;
+  int start_pj, end_pj, start_pk, end_pk;
+  int num_frb_intrs = 0;
+
+  double Delta_j, Delta_k;
+  double r_ij, r_jk, r_kl, r_li;
+  double BOA_ij, BOA_jk, BOA_kl;
+
+  double exp_tor2_ij, exp_tor2_jk, exp_tor2_kl;
+  double exp_tor1, exp_tor3_DjDk, exp_tor4_DjDk, exp_tor34_inv;
+  double exp_cot2_jk, exp_cot2_ij, exp_cot2_kl;
+  double fn10, f11_DjDk, dfn11, fn12;
+  double theta_ijk, theta_jkl;
+  double sin_ijk, sin_jkl;
+  double cos_ijk, cos_jkl;
+  double tan_ijk_i, tan_jkl_i;
+  double omega, cos_omega, cos2omega, cos3omega;
+  rvec dcos_omega_di, dcos_omega_dj, dcos_omega_dk, dcos_omega_dl;
+  double CV, cmn, CEtors1, CEtors2, CEtors3, CEtors4;
+  double CEtors5, CEtors6, CEtors7, CEtors8, CEtors9;
+  double Cconj, CEconj1, CEconj2, CEconj3;
+  double CEconj4, CEconj5, CEconj6;
+  double e_tor, e_con;
+  rvec dvec_li;
+  rvec force, ext_press;
+  ivec rel_box_jl;
+  // rtensor total_rtensor, temp_rtensor;
+  four_body_header *fbh;
+  four_body_parameters *fbp;
+  bond_data *pbond_ij, *pbond_jk, *pbond_kl;
+  bond_order_data *bo_ij, *bo_jk, *bo_kl;
+  three_body_interaction_data *p_ijk, *p_jkl;
+
+  // Virial tallying variables
+  double delil[3], deljl[3], delkl[3];
+  double eng_tmp, fi_tmp[3], fj_tmp[3], fk_tmp[3];
+
+#if defined(_OPENMP)
+  int tid = omp_get_thread_num();
+#else
+  int tid = 0;
+#endif
+  long reductionOffset = (system->N * tid);
+  class PairReaxCOMP *pair_reax_ptr;
+  pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+  class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+  pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
+                                    system->pair_ptr->vflag_either,
+                                    system->N, system->pair_ptr->eatom,
+                                    system->pair_ptr->vatom, thr);
+
+#if defined(_OPENMP)
+#pragma omp for schedule(static)
+#endif
+  for (j = 0; j < system->N; ++j) {
+    start_j = Start_Index(j, bonds);
+    end_j = End_Index(j, bonds);
+
+    for (pk = start_j; pk < end_j; ++pk) {
+      bo_jk = &( bonds->select.bond_list[pk].bo_data );
+      for (k = 0; k < nthreads; ++k)
+	bo_jk->CdboReduction[k] = 0.;
+    }
+  }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+  for (j = 0; j < natoms; ++j) {
+    type_j = system->my_atoms[j].type;
+    Delta_j = workspace->Delta_boc[j];
+    start_j = Start_Index(j, bonds);
+    end_j = End_Index(j, bonds);
+
+    for (pk = start_j; pk < end_j; ++pk) {
+      pbond_jk = &( bonds->select.bond_list[pk] );
+      k = pbond_jk->nbr;
+      bo_jk = &( pbond_jk->bo_data );
+      BOA_jk = bo_jk->BO - control->thb_cut;
+
+      /* see if there are any 3-body interactions involving j&k
+         where j is the central atom. Otherwise there is no point in
+         trying to form a 4-body interaction out of this neighborhood */
+      if (system->my_atoms[j].orig_id < system->my_atoms[k].orig_id &&
+          bo_jk->BO > control->thb_cut/*0*/ && Num_Entries(pk, thb_intrs)) {
+        pj = pbond_jk->sym_index; // pj points to j on k's list
+	
+        /* do the same check as above:
+           are there any 3-body interactions involving k&j
+           where k is the central atom */
+        if (Num_Entries(pj, thb_intrs)) {
+          type_k = system->my_atoms[k].type;
+          Delta_k = workspace->Delta_boc[k];
+          r_jk = pbond_jk->d;
+	
+          start_pk = Start_Index(pk, thb_intrs );
+          end_pk = End_Index(pk, thb_intrs );
+          start_pj = Start_Index(pj, thb_intrs );
+          end_pj = End_Index(pj, thb_intrs );
+	
+          exp_tor2_jk = exp( -p_tor2 * BOA_jk );
+          exp_cot2_jk = exp( -p_cot2 * SQR(BOA_jk - 1.5) );
+          exp_tor3_DjDk = exp( -p_tor3 * (Delta_j + Delta_k) );
+          exp_tor4_DjDk = exp( p_tor4  * (Delta_j + Delta_k) );
+          exp_tor34_inv = 1.0 / (1.0 + exp_tor3_DjDk + exp_tor4_DjDk);
+          f11_DjDk = (2.0 + exp_tor3_DjDk) * exp_tor34_inv;
+	
+	
+          /* pick i up from j-k interaction where j is the central atom */
+          for (pi = start_pk; pi < end_pk; ++pi) {
+            p_ijk = &( thb_intrs->select.three_body_list[pi] );
+	    pij = p_ijk->pthb; // pij is pointer to i on j's bond_list
+            pbond_ij = &( bonds->select.bond_list[pij] );
+            bo_ij = &( pbond_ij->bo_data );
+	
+	    if (bo_ij->BO > control->thb_cut/*0*/) {
+              i = p_ijk->thb;
+              type_i = system->my_atoms[i].type;
+              r_ij = pbond_ij->d;
+              BOA_ij = bo_ij->BO - control->thb_cut;
+
+              theta_ijk = p_ijk->theta;
+              sin_ijk = sin( theta_ijk );
+              cos_ijk = cos( theta_ijk );
+              //tan_ijk_i = 1. / tan( theta_ijk );
+              if( sin_ijk >= 0 && sin_ijk <= MIN_SINE )
+                tan_ijk_i = cos_ijk / MIN_SINE;
+              else if( sin_ijk <= 0 && sin_ijk >= -MIN_SINE )
+                tan_ijk_i = cos_ijk / -MIN_SINE;
+              else tan_ijk_i = cos_ijk / sin_ijk;
+
+              exp_tor2_ij = exp( -p_tor2 * BOA_ij );
+              exp_cot2_ij = exp( -p_cot2 * SQR(BOA_ij -1.5) );
+
+
+              /* pick l up from j-k interaction where k is the central atom */
+              for (pl = start_pj; pl < end_pj; ++pl) {
+                p_jkl = &( thb_intrs->select.three_body_list[pl] );
+                l = p_jkl->thb;
+                plk = p_jkl->pthb; //pointer to l on k's bond_list!
+                pbond_kl = &( bonds->select.bond_list[plk] );
+                bo_kl = &( pbond_kl->bo_data );
+                type_l = system->my_atoms[l].type;
+                fbh = &(system->reax_param.fbp[type_i][type_j]
+                        [type_k][type_l]);
+                fbp = &(system->reax_param.fbp[type_i][type_j]
+                        [type_k][type_l].prm[0]);
+
+		if (i != l && fbh->cnt &&
+                    bo_kl->BO > control->thb_cut/*0*/ &&
+                    bo_ij->BO * bo_jk->BO * bo_kl->BO > control->thb_cut/*0*/) {
+                  ++num_frb_intrs;
+                  //fprintf(stderr,
+		  //      "%5d: %6d %6d %6d %6d\n", num_frb_intrs,
+		  //      system->my_atoms[i].orig_id,system->my_atoms[j].orig_id,
+		  //      system->my_atoms[k].orig_id,system->my_atoms[l].orig_id);
+
+                  r_kl = pbond_kl->d;
+                  BOA_kl = bo_kl->BO - control->thb_cut;
+		
+                  theta_jkl = p_jkl->theta;
+                  sin_jkl = sin( theta_jkl );
+                  cos_jkl = cos( theta_jkl );
+                  //tan_jkl_i = 1. / tan( theta_jkl );
+                  if( sin_jkl >= 0 && sin_jkl <= MIN_SINE )
+                    tan_jkl_i = cos_jkl / MIN_SINE;
+                  else if( sin_jkl <= 0 && sin_jkl >= -MIN_SINE )
+                    tan_jkl_i = cos_jkl / -MIN_SINE;
+                  else tan_jkl_i = cos_jkl /sin_jkl;
+		
+                  rvec_ScaledSum( dvec_li, 1., system->my_atoms[i].x,
+                                  -1., system->my_atoms[l].x );
+                  r_li = rvec_Norm( dvec_li );
+		
+		
+                  /* omega and its derivative */
+                  omega = Calculate_Omega( pbond_ij->dvec, r_ij,
+                                           pbond_jk->dvec, r_jk,
+                                           pbond_kl->dvec, r_kl,
+                                           dvec_li, r_li,
+                                           p_ijk, p_jkl,
+                                           dcos_omega_di, dcos_omega_dj,
+                                           dcos_omega_dk, dcos_omega_dl,
+                                           out_control );
+
+                  cos_omega = cos( omega );
+                  cos2omega = cos( 2. * omega );
+                  cos3omega = cos( 3. * omega );
+                  /* end omega calculations */
+		
+                  /* torsion energy */
+                  exp_tor1 = exp( fbp->p_tor1 *
+                                  SQR(2.0 - bo_jk->BO_pi - f11_DjDk) );
+                  exp_tor2_kl = exp( -p_tor2 * BOA_kl );
+                  exp_cot2_kl = exp( -p_cot2 * SQR(BOA_kl - 1.5) );
+                  fn10 = (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jk) *
+                    (1.0 - exp_tor2_kl);
+
+                  CV = 0.5 * ( fbp->V1 * (1.0 + cos_omega) +
+                               fbp->V2 * exp_tor1 * (1.0 - cos2omega) +
+                               fbp->V3 * (1.0 + cos3omega) );
+
+		  total_Etor += e_tor = fn10 * sin_ijk * sin_jkl * CV;
+
+                  dfn11 = (-p_tor3 * exp_tor3_DjDk +
+                           (p_tor3 * exp_tor3_DjDk - p_tor4 * exp_tor4_DjDk) *
+                           (2.0 + exp_tor3_DjDk) * exp_tor34_inv) *
+                    exp_tor34_inv;
+
+                  CEtors1 = sin_ijk * sin_jkl * CV;
+
+                  CEtors2 = -fn10 * 2.0 * fbp->p_tor1 * fbp->V2 * exp_tor1 *
+                    (2.0 - bo_jk->BO_pi - f11_DjDk) * (1.0 - SQR(cos_omega)) *
+                    sin_ijk * sin_jkl;
+                  CEtors3 = CEtors2 * dfn11;
+
+                  CEtors4 = CEtors1 * p_tor2 * exp_tor2_ij *
+                    (1.0 - exp_tor2_jk) * (1.0 - exp_tor2_kl);
+                  CEtors5 = CEtors1 * p_tor2 *
+                    (1.0 - exp_tor2_ij) * exp_tor2_jk * (1.0 - exp_tor2_kl);
+                  CEtors6 = CEtors1 * p_tor2 *
+                    (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jk) * exp_tor2_kl;
+
+                  cmn = -fn10 * CV;
+                  CEtors7 = cmn * sin_jkl * tan_ijk_i;
+                  CEtors8 = cmn * sin_ijk * tan_jkl_i;
+
+                  CEtors9 = fn10 * sin_ijk * sin_jkl *
+                    (0.5 * fbp->V1 - 2.0 * fbp->V2 * exp_tor1 * cos_omega +
+                     1.5 * fbp->V3 * (cos2omega + 2.0 * SQR(cos_omega)));
+                  /* end  of torsion energy */
+
+
+                  /* 4-body conjugation energy */
+                  fn12 = exp_cot2_ij * exp_cot2_jk * exp_cot2_kl;
+                  //data->my_en.e_con += e_con =
+		  total_Econ += e_con =
+                    fbp->p_cot1 * fn12 *
+                    (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jkl);
+
+                  Cconj = -2.0 * fn12 * fbp->p_cot1 * p_cot2 *
+                    (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jkl);
+
+                  CEconj1 = Cconj * (BOA_ij - 1.5e0);
+                  CEconj2 = Cconj * (BOA_jk - 1.5e0);
+                  CEconj3 = Cconj * (BOA_kl - 1.5e0);
+
+                  CEconj4 = -fbp->p_cot1 * fn12 *
+                    (SQR(cos_omega) - 1.0) * sin_jkl * tan_ijk_i;
+                  CEconj5 = -fbp->p_cot1 * fn12 *
+                    (SQR(cos_omega) - 1.0) * sin_ijk * tan_jkl_i;
+                  CEconj6 = 2.0 * fbp->p_cot1 * fn12 *
+                    cos_omega * sin_ijk * sin_jkl;
+                  /* end 4-body conjugation energy */
+
+                  /* FORCES */
+                  bo_jk->Cdbopi += CEtors2;
+                  workspace->CdDelta[j] += CEtors3;
+		  //workspace->CdDelta[k] += CEtors3;
+                  workspace->CdDeltaReduction[reductionOffset+k] += CEtors3;
+                  bo_ij->Cdbo += (CEtors4 + CEconj1);
+                  bo_jk->Cdbo += (CEtors5 + CEconj2);
+                  //bo_kl->Cdbo += (CEtors6 + CEconj3);
+		  bo_kl->CdboReduction[tid] += (CEtors6 + CEconj3);
+
+                  if( control->virial == 0 ) {
+                    /* dcos_theta_ijk */
+                    rvec_ScaledAdd( workspace->f[j],
+                                    CEtors7 + CEconj4, p_ijk->dcos_dj );
+		    rvec_ScaledAdd( workspace->forceReduction[reductionOffset+i],
+                                    CEtors7 + CEconj4, p_ijk->dcos_dk );
+                    rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k],
+                                    CEtors7 + CEconj4, p_ijk->dcos_di );
+
+                    /* dcos_theta_jkl */
+                    rvec_ScaledAdd( workspace->f[j],
+                                    CEtors8 + CEconj5, p_jkl->dcos_di );
+		    rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k],
+                                    CEtors8 + CEconj5, p_jkl->dcos_dj );
+                    rvec_ScaledAdd( workspace->forceReduction[reductionOffset+l],
+                                    CEtors8 + CEconj5, p_jkl->dcos_dk );
+
+                    /* dcos_omega */
+                    rvec_ScaledAdd( workspace->f[j],
+                                    CEtors9 + CEconj6, dcos_omega_dj );
+		    rvec_ScaledAdd( workspace->forceReduction[reductionOffset+i],
+                                    CEtors9 + CEconj6, dcos_omega_di );
+                    rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k],
+                                    CEtors9 + CEconj6, dcos_omega_dk );
+                    rvec_ScaledAdd( workspace->forceReduction[reductionOffset+l],
+                                    CEtors9 + CEconj6, dcos_omega_dl );
+                  }
+                  else {
+                    ivec_Sum(rel_box_jl, pbond_jk->rel_box, pbond_kl->rel_box);
+		
+                    /* dcos_theta_ijk */
+                    rvec_Scale( force, CEtors7 + CEconj4, p_ijk->dcos_dk );
+		    rvec_Add( workspace->forceReduction[reductionOffset+i], force );
+                    rvec_iMultiply( ext_press, pbond_ij->rel_box, force );
+		    rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+		
+                    rvec_ScaledAdd( workspace->f[j],
+                                    CEtors7 + CEconj4, p_ijk->dcos_dj );
+		
+                    rvec_Scale( force, CEtors7 + CEconj4, p_ijk->dcos_di );
+		    rvec_Add( workspace->forceReduction[reductionOffset+k], force );
+                    rvec_iMultiply( ext_press, pbond_jk->rel_box, force );
+		    rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+		
+                    /* dcos_theta_jkl */
+                    rvec_ScaledAdd( workspace->f[j],
+                                    CEtors8 + CEconj5, p_jkl->dcos_di );
+		
+                    rvec_Scale( force, CEtors8 + CEconj5, p_jkl->dcos_dj );
+		    rvec_Add( workspace->forceReduction[reductionOffset+k], force );
+                    rvec_iMultiply( ext_press, pbond_jk->rel_box, force );
+		    rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+		
+                    rvec_Scale( force, CEtors8 + CEconj5, p_jkl->dcos_dk );
+		    rvec_Add( workspace->forceReduction[reductionOffset+l], force );
+                    rvec_iMultiply( ext_press, rel_box_jl, force );
+		    rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+		
+                    /* dcos_omega */
+                    rvec_Scale( force, CEtors9 + CEconj6, dcos_omega_di );
+		    rvec_Add( workspace->forceReduction[reductionOffset+i], force );
+                    rvec_iMultiply( ext_press, pbond_ij->rel_box, force );
+		    rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+
+                    rvec_ScaledAdd( workspace->f[j],
+                                    CEtors9 + CEconj6, dcos_omega_dj );
+
+                    rvec_Scale( force, CEtors9 + CEconj6, dcos_omega_dk );
+		    rvec_Add( workspace->forceReduction[reductionOffset+k], force );
+                    rvec_iMultiply( ext_press, pbond_jk->rel_box, force );
+		    rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+
+                    rvec_Scale( force, CEtors9 + CEconj6, dcos_omega_dl );
+		    rvec_Add( workspace->forceReduction[reductionOffset+i], force );
+                    rvec_iMultiply( ext_press, rel_box_jl, force );
+		    rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+                  }
+
+                  /* tally into per-atom virials */
+                  if( system->pair_ptr->vflag_atom || system->pair_ptr->evflag) {
+		
+                    // acquire vectors
+                    rvec_ScaledSum( delil, 1., system->my_atoms[l].x,
+                                          -1., system->my_atoms[i].x );
+                    rvec_ScaledSum( deljl, 1., system->my_atoms[l].x,
+                                          -1., system->my_atoms[j].x );
+                    rvec_ScaledSum( delkl, 1., system->my_atoms[l].x,
+                                          -1., system->my_atoms[k].x );
+                    // dcos_theta_ijk
+                    rvec_Scale( fi_tmp, CEtors7 + CEconj4, p_ijk->dcos_dk );
+                    rvec_Scale( fj_tmp, CEtors7 + CEconj4, p_ijk->dcos_dj );
+                    rvec_Scale( fk_tmp, CEtors7 + CEconj4, p_ijk->dcos_di );
+		
+                    // dcos_theta_jkl
+                    rvec_ScaledAdd( fj_tmp, CEtors8 + CEconj5, p_jkl->dcos_di );
+                    rvec_ScaledAdd( fk_tmp, CEtors8 + CEconj5, p_jkl->dcos_dj );
+		
+                    // dcos_omega
+                    rvec_ScaledAdd( fi_tmp, CEtors9 + CEconj6, dcos_omega_di );
+                    rvec_ScaledAdd( fj_tmp, CEtors9 + CEconj6, dcos_omega_dj );
+                    rvec_ScaledAdd( fk_tmp, CEtors9 + CEconj6, dcos_omega_dk );
+		
+                    // tally
+                    eng_tmp = e_tor + e_con;
+		
+                    if (system->pair_ptr->evflag)
+		      pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, j, k, system->n, 1,
+						        eng_tmp, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
+
+		    // NEED TO MAKE AN OMP VERSION OF THIS CALL!
+                    if (system->pair_ptr->vflag_atom)
+		      system->pair_ptr->v_tally4(i, j, k, l, fi_tmp, fj_tmp, fk_tmp,
+						 delil, deljl, delkl );
+                  }
+		
+                } // pl check ends
+              } // pl loop ends
+            } // pi check ends
+          } // pi loop ends
+        } // k-j neighbor check ends
+      } // j<k && j-k neighbor check ends
+    } // pk loop ends
+  } // j loop
+
+ } // end omp parallel
+
+  data->my_en.e_tor = total_Etor;
+  data->my_en.e_con = total_Econ;
+
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTETORSIONANGLESBOINDEX] += (endTimeBase-startTimeBase);
+#endif
+}
diff -Naur lammps-19May17/src/USER-OMP/reaxc_torsion_angles_omp.h lammps-20Jun17/src/USER-OMP/reaxc_torsion_angles_omp.h
--- lammps-19May17/src/USER-OMP/reaxc_torsion_angles_omp.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_torsion_angles_omp.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,36 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#ifndef __TORSION_ANGLES_OMP_H_
+#define __TORSION_ANGLES_OMP_H_
+
+#include "reaxc_types.h"
+#include "reaxc_torsion_angles.h"
+
+void Torsion_AnglesOMP( reax_system*, control_params*, simulation_data*,
+			storage*, reax_list**, output_controls* );
+
+#endif
diff -Naur lammps-19May17/src/USER-OMP/reaxc_valence_angles_omp.cpp lammps-20Jun17/src/USER-OMP/reaxc_valence_angles_omp.cpp
--- lammps-19May17/src/USER-OMP/reaxc_valence_angles_omp.cpp	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_valence_angles_omp.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -0,0 +1,623 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+#include "thr_data.h"
+
+#include "reaxc_types.h"
+#include "reaxc_valence_angles.h"
+#include "reaxc_valence_angles_omp.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_list.h"
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+void Calculate_dCos_ThetaOMP( rvec dvec_ji, double d_ji, rvec dvec_jk, double d_jk,
+			      rvec* dcos_theta_di,
+			      rvec* dcos_theta_dj,
+			      rvec* dcos_theta_dk )
+{
+  double sqr_d_ji = SQR(d_ji);
+  double sqr_d_jk = SQR(d_jk);
+  double inv_dists = 1.0 / (d_ji * d_jk);
+  double inv_dists3 = inv_dists * inv_dists * inv_dists;
+  double dot_dvecs = dvec_ji[0]*dvec_jk[0] + dvec_ji[1]*dvec_jk[1] + dvec_ji[2]*dvec_jk[2];
+  double Cdot_inv3 = dot_dvecs * inv_dists3;
+
+  double csqr_jk = Cdot_inv3 * sqr_d_jk;
+  double csqr_ji = Cdot_inv3 * sqr_d_ji;
+
+  // Try to help compiler out by unrolling
+  // x-component
+  double dinv_jk = dvec_jk[0] * inv_dists;
+  double dinv_ji = dvec_ji[0] * inv_dists;
+
+  double cdev_ji = csqr_jk * dvec_ji[0];
+  double cdev_jk = csqr_ji * dvec_jk[0];
+
+  (*dcos_theta_di)[0] =   dinv_jk            - cdev_ji;
+  (*dcos_theta_dj)[0] = -(dinv_jk + dinv_ji) + cdev_ji + cdev_jk;
+  (*dcos_theta_dk)[0] =             dinv_ji            - cdev_jk;
+
+  // y-component
+  dinv_jk = dvec_jk[1] * inv_dists;
+  dinv_ji = dvec_ji[1] * inv_dists;
+
+  cdev_ji = csqr_jk * dvec_ji[1];
+  cdev_jk = csqr_ji * dvec_jk[1];
+
+  (*dcos_theta_di)[1] =   dinv_jk            - cdev_ji;
+  (*dcos_theta_dj)[1] = -(dinv_jk + dinv_ji) + cdev_ji + cdev_jk;
+  (*dcos_theta_dk)[1] =             dinv_ji            - cdev_jk;
+
+  // z-component
+  dinv_jk = dvec_jk[2] * inv_dists;
+  dinv_ji = dvec_ji[2] * inv_dists;
+
+  cdev_ji = csqr_jk * dvec_ji[2];
+  cdev_jk = csqr_ji * dvec_jk[2];
+
+  (*dcos_theta_di)[2] =   dinv_jk            - cdev_ji;
+  (*dcos_theta_dj)[2] = -(dinv_jk + dinv_ji) + cdev_ji + cdev_jk;
+  (*dcos_theta_dk)[2] =             dinv_ji            - cdev_jk;
+}
+
+/* ---------------------------------------------------------------------- */
+
+/* this is a 3-body interaction in which the main role is
+   played by j which sits in the middle of the other two. */
+void Valence_AnglesOMP( reax_system *system, control_params *control,
+                        simulation_data *data, storage *workspace,
+                        reax_list **lists, output_controls *out_control )
+{
+
+#ifdef OMP_TIMING
+  double endTimeBase, startTimeBase;
+  startTimeBase = MPI_Wtime();
+#endif
+
+  reax_list *bonds = (*lists) + BONDS;
+  reax_list *thb_intrs =  (*lists) + THREE_BODIES;
+
+  // Precompute and store valence_angle offsets for OpenMP code.
+  int * _my_offset = workspace->valence_angle_atom_myoffset;
+
+  /* global parameters used in these calculations */
+  double p_val6 = system->reax_param.gp.l[14];
+  double p_val8 = system->reax_param.gp.l[33];
+  double p_val9 = system->reax_param.gp.l[16];
+  double p_val10 = system->reax_param.gp.l[17];
+  double total_Eang = 0;
+  double total_Epen = 0;
+  double total_Ecoa = 0;
+
+  int  nthreads = control->nthreads;
+  int  num_thb_intrs = 0;
+  int  TWICE = 2;
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) reduction(+:total_Eang, total_Epen, total_Ecoa, num_thb_intrs)
+#endif
+  {
+    int i, j, pi, k, pk, t;
+    int type_i, type_j, type_k;
+    int start_j, end_j, start_pk, end_pk;
+    int cnt, my_offset;
+
+    double temp, temp_bo_jt, pBOjt7;
+    double p_val1, p_val2, p_val3, p_val4, p_val5, p_val7;
+    double p_pen1, p_pen2, p_pen3, p_pen4;
+    double p_coa1, p_coa2, p_coa3, p_coa4;
+    double trm8, expval6, expval7, expval2theta, expval12theta, exp3ij, exp3jk;
+    double exp_pen2ij, exp_pen2jk, exp_pen3, exp_pen4, trm_pen34, exp_coa2;
+    double dSBO1, dSBO2, SBO, SBO2, CSBO2, SBOp, prod_SBO, vlpadj;
+    double CEval1, CEval2, CEval3, CEval4, CEval5, CEval6, CEval7, CEval8;
+    double CEpen1, CEpen2, CEpen3;
+    double e_ang, e_coa, e_pen;
+    double CEcoa1, CEcoa2, CEcoa3, CEcoa4, CEcoa5;
+    double Cf7ij, Cf7jk, Cf8j, Cf9j;
+    double f7_ij, f7_jk, f8_Dj, f9_Dj;
+    double Ctheta_0, theta_0, theta_00, theta, cos_theta, sin_theta;
+    double BOA_ij, BOA_jk;
+    rvec force, ext_press;
+    // rtensor temp_rtensor, total_rtensor;
+
+    // Tallying variables
+    double eng_tmp, fi_tmp[3], fj_tmp[3], fk_tmp[3];
+    double delij[3], delkj[3];
+
+    three_body_header *thbh;
+    three_body_parameters *thbp;
+    three_body_interaction_data *p_ijk, *p_kji;
+    bond_data *pbond_ij, *pbond_jk, *pbond_jt;
+    bond_order_data *bo_ij, *bo_jk, *bo_jt;
+
+#if defined(_OPENMP)
+    int tid = omp_get_thread_num();
+#else
+    int tid = 0;
+#endif
+    long reductionOffset = (system->N * tid);
+    class PairReaxCOMP *pair_reax_ptr;
+    pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+    class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+    pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
+                                      system->pair_ptr->vflag_either,
+                                      system->N, system->pair_ptr->eatom,
+                                      system->pair_ptr->vatom, thr);
+
+
+    // Run through a minimal for(j<N) loop once to precompute offsets with safe number of threads
+
+    const int per_thread = thb_intrs->num_intrs / nthreads;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+    for (j = 0; j < system->N; ++j) {
+      type_j = system->my_atoms[j].type;
+      _my_offset[j] = 0;
+      if(type_j < 0) continue;
+
+      start_j = Start_Index(j, bonds);
+      end_j = End_Index(j, bonds);
+
+      // Always point to start of workspace to count angles
+      my_offset = tid * per_thread;
+
+      for (pi = start_j; pi < end_j; ++pi) {
+        Set_Start_Index( pi, my_offset, thb_intrs );
+        pbond_ij = &(bonds->select.bond_list[pi]);
+        bo_ij = &(pbond_ij->bo_data);
+        BOA_ij = bo_ij->BO - control->thb_cut;
+
+        if (BOA_ij > 0.0) {
+          i = pbond_ij->nbr;	
+	
+          /* first copy 3-body intrs from previously computed ones where i>k.
+             in the second for-loop below,
+             we compute only new 3-body intrs where i < k */
+          for (pk = start_j; pk < pi; ++pk) {
+            start_pk = Start_Index( pk, thb_intrs );
+            end_pk = End_Index( pk, thb_intrs );
+	
+            for (t = start_pk; t < end_pk; ++t)
+              if (thb_intrs->select.three_body_list[t].thb == i) {
+
+                p_ijk = &(thb_intrs->select.three_body_list[my_offset] );
+                p_ijk->thb = bonds->select.bond_list[pk].nbr;
+	
+                ++my_offset;
+                break;
+              }
+          } // for(pk)
+
+          /* and this is the second for loop mentioned above */
+          for (pk = pi+1; pk < end_j; ++pk) {
+            pbond_jk = &(bonds->select.bond_list[pk]);
+            k        = pbond_jk->nbr;
+
+            if (j >= system->n && i >= system->n && k >= system->n) continue;
+
+            p_ijk    = &( thb_intrs->select.three_body_list[my_offset] );
+            p_ijk->thb = k;
+	
+            ++my_offset; // add this  to the list of 3-body interactions
+          } // for(pk)
+        } // if()
+
+        Set_End_Index(pi, my_offset, thb_intrs );
+      } // for(pi)
+
+      // Confirm that thb_intrs->num_intrs / nthreads is enough to hold all angles from a single atom
+      if(my_offset >= (tid+1)*per_thread) {
+        int me;
+        MPI_Comm_rank(MPI_COMM_WORLD,&me);
+        fprintf( stderr, "step%d-ran out of space on angle_list on proc %i for atom %i:", data->step, me, j);
+        fprintf( stderr, " nthreads= %d, tid=%d, my_offset=%d, per_thread=%d\n", nthreads, tid, my_offset, per_thread);
+        fprintf( stderr, " num_intrs= %i  N= %i\n",thb_intrs->num_intrs , system->N);
+        MPI_Abort( MPI_COMM_WORLD, INSUFFICIENT_MEMORY );
+      }
+
+      // Number of angles owned by this atom
+      _my_offset[j] = my_offset - tid * per_thread;
+    } // for(j)
+
+    // Wait for all threads to finish counting angles
+#if defined(_OPENMP) && !defined(__NVCC__)
+#pragma omp barrier
+#endif
+    // Master thread uses angle counts to compute offsets
+    // This can be threaded
+#if defined(_OPENMP) && !defined(__NVCC__)
+#pragma omp master
+#endif
+    {
+      int current_count = 0;
+      int m = _my_offset[0];
+      _my_offset[0] = current_count;
+      for(j=1; j<system->N; j++) {
+        current_count+= m;
+        m = _my_offset[j];
+        _my_offset[j] = current_count;
+      }
+      _my_offset[system->N] = current_count + m; // Used to test if last particle has any angles
+    }
+
+    // All threads wait till master thread finished computing offsets
+#if defined(_OPENMP) && !defined(__NVCC__)
+#pragma omp barrier
+#endif
+    // Original loop, but now using precomputed offsets
+    // Safe to use all threads available, regardless of threads tasked above
+    // We also now skip over atoms that have no angles assigned
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)//(dynamic,chunksize)//(guided)
+#endif
+    for (j = 0; j < system->N; ++j) {         // Ray: the first one with system->N
+      type_j = system->my_atoms[j].type;
+      if(type_j < 0) continue;
+
+      // Skip if no angles for this atom
+      if(_my_offset[j] == _my_offset[j+1]) continue;
+
+      start_j = Start_Index(j, bonds);
+      end_j = End_Index(j, bonds);
+
+      type_j = system->my_atoms[j].type;
+
+      my_offset = _my_offset[j];
+
+      p_val3 = system->reax_param.sbp[ type_j ].p_val3;
+      p_val5 = system->reax_param.sbp[ type_j ].p_val5;
+
+      SBOp = 0, prod_SBO = 1;
+      for (t = start_j; t < end_j; ++t) {
+        bo_jt = &(bonds->select.bond_list[t].bo_data);
+        SBOp += (bo_jt->BO_pi + bo_jt->BO_pi2);
+        temp = SQR( bo_jt->BO );
+        temp *= temp;
+        temp *= temp;
+        prod_SBO *= exp( -temp );
+      }
+
+      // modifications to match Adri's code - 09/01/09
+      if( workspace->vlpex[j] >= 0 ){
+        vlpadj = 0;
+        dSBO2 = prod_SBO - 1;
+      }
+      else{
+        vlpadj = workspace->nlp[j];
+        dSBO2 = (prod_SBO - 1) * (1 - p_val8 * workspace->dDelta_lp[j]);
+      }
+
+      SBO = SBOp + (1 - prod_SBO) * (-workspace->Delta_boc[j] - p_val8 * vlpadj);
+      dSBO1 = -8 * prod_SBO * ( workspace->Delta_boc[j] + p_val8 * vlpadj );
+
+      if( SBO <= 0 )
+        SBO2 = 0, CSBO2 = 0;
+      else if( SBO > 0 && SBO <= 1 ) {
+        SBO2 = pow( SBO, p_val9 );
+        CSBO2 = p_val9 * pow( SBO, p_val9 - 1 );
+      }
+      else if( SBO > 1 && SBO < 2 ) {
+        SBO2 = 2 - pow( 2-SBO, p_val9 );
+        CSBO2 = p_val9 * pow( 2 - SBO, p_val9 - 1 );
+      }
+      else
+        SBO2 = 2, CSBO2 = 0;
+
+      expval6 = exp( p_val6 * workspace->Delta_boc[j] );
+
+      for (pi = start_j; pi < end_j; ++pi) {
+        Set_Start_Index( pi, my_offset, thb_intrs );
+        pbond_ij = &(bonds->select.bond_list[pi]);
+        bo_ij = &(pbond_ij->bo_data);
+        BOA_ij = bo_ij->BO - control->thb_cut;
+
+
+        if (BOA_ij > 0.0) {
+          i = pbond_ij->nbr;
+          type_i = system->my_atoms[i].type;
+	
+	
+          /* first copy 3-body intrs from previously computed ones where i>k.
+             in the second for-loop below,
+             we compute only new 3-body intrs where i < k */
+          for (pk = start_j; pk < pi; ++pk) {
+            start_pk = Start_Index( pk, thb_intrs );
+            end_pk = End_Index( pk, thb_intrs );
+	
+            for (t = start_pk; t < end_pk; ++t)
+              if (thb_intrs->select.three_body_list[t].thb == i) {
+                p_ijk = &(thb_intrs->select.three_body_list[my_offset] );
+                p_kji = &(thb_intrs->select.three_body_list[t]);
+	
+                p_ijk->thb = bonds->select.bond_list[pk].nbr;
+                p_ijk->pthb  = pk;
+                p_ijk->theta = p_kji->theta;
+                rvec_Copy( p_ijk->dcos_di, p_kji->dcos_dk );
+                rvec_Copy( p_ijk->dcos_dj, p_kji->dcos_dj );
+                rvec_Copy( p_ijk->dcos_dk, p_kji->dcos_di );
+	
+                ++my_offset;
+                ++num_thb_intrs;
+                break;
+              }
+          } // for(pk)
+	
+	
+          /* and this is the second for loop mentioned above */
+          for (pk = pi+1; pk < end_j; ++pk) {
+            pbond_jk = &(bonds->select.bond_list[pk]);
+            bo_jk    = &(pbond_jk->bo_data);
+            BOA_jk   = bo_jk->BO - control->thb_cut;
+            k        = pbond_jk->nbr;
+            type_k   = system->my_atoms[k].type;
+            p_ijk    = &( thb_intrs->select.three_body_list[my_offset] );
+	
+            // Fix by Sudhir
+            // if (BOA_jk <= 0) continue;
+            if (j >= system->n && i >= system->n && k >= system->n) continue;
+	
+            Calculate_Theta( pbond_ij->dvec, pbond_ij->d,
+                             pbond_jk->dvec, pbond_jk->d,
+                             &theta, &cos_theta );
+	
+            Calculate_dCos_ThetaOMP( pbond_ij->dvec, pbond_ij->d,
+                                     pbond_jk->dvec, pbond_jk->d,
+                                     &(p_ijk->dcos_di), &(p_ijk->dcos_dj),
+                                     &(p_ijk->dcos_dk) );
+            p_ijk->thb = k;
+            p_ijk->pthb = pk;
+            p_ijk->theta = theta;
+	
+            sin_theta = sin( theta );
+            if( sin_theta < 1.0e-5 )
+              sin_theta = 1.0e-5;
+	
+            ++my_offset; // add this  to the list of 3-body interactions
+            ++num_thb_intrs;
+	
+            if ((j < system->n) && (BOA_jk > 0.0) &&
+                (bo_ij->BO > control->thb_cut) &&
+                (bo_jk->BO > control->thb_cut) &&
+                (bo_ij->BO * bo_jk->BO > control->thb_cutsq)) {
+              thbh = &( system->reax_param.thbp[ type_i ][ type_j ][ type_k ] );
+	   	
+              for (cnt = 0; cnt < thbh->cnt; ++cnt) {
+	
+                if( fabs(thbh->prm[cnt].p_val1) > 0.001 ) {
+                  thbp = &( thbh->prm[cnt] );
+		
+                  /* ANGLE ENERGY */
+                  p_val1 = thbp->p_val1;
+                  p_val2 = thbp->p_val2;
+                  p_val4 = thbp->p_val4;
+                  p_val7 = thbp->p_val7;
+                  theta_00 = thbp->theta_00;
+		
+                  exp3ij = exp( -p_val3 * pow( BOA_ij, p_val4 ) );
+                  f7_ij = 1.0 - exp3ij;
+                  Cf7ij = p_val3 * p_val4 * pow( BOA_ij, p_val4 - 1.0 ) * exp3ij;
+		
+                  exp3jk = exp( -p_val3 * pow( BOA_jk, p_val4 ) );
+                  f7_jk = 1.0 - exp3jk;
+                  Cf7jk = p_val3 * p_val4 * pow( BOA_jk, p_val4 - 1.0 ) * exp3jk;
+		
+                  expval7 = exp( -p_val7 * workspace->Delta_boc[j] );
+                  trm8 = 1.0 + expval6 + expval7;
+                  f8_Dj = p_val5 - ( (p_val5 - 1.0) * (2.0 + expval6) / trm8 );
+                  Cf8j = ( (1.0 - p_val5) / SQR(trm8) ) *
+                    ( p_val6 * expval6 * trm8 -
+                      (2.0 + expval6) * ( p_val6*expval6 - p_val7*expval7 ) );
+		
+                  theta_0 = 180.0 - theta_00 * (1.0 -
+                                                exp(-p_val10 * (2.0 - SBO2)));
+                  theta_0 = DEG2RAD( theta_0 );
+		
+                  expval2theta  = exp( -p_val2 * SQR(theta_0 - theta) );
+                  if (p_val1 >= 0)
+                    expval12theta = p_val1 * (1.0 - expval2theta);
+                  else // To avoid linear Me-H-Me angles (6/6/06)
+                    expval12theta = p_val1 * -expval2theta;
+		
+                  CEval1 = Cf7ij * f7_jk * f8_Dj * expval12theta;
+                  CEval2 = Cf7jk * f7_ij * f8_Dj * expval12theta;
+                  CEval3 = Cf8j  * f7_ij * f7_jk * expval12theta;
+                  CEval4 = -2.0 * p_val1 * p_val2 * f7_ij * f7_jk * f8_Dj *
+                    expval2theta * (theta_0 - theta);
+		
+                  Ctheta_0 = p_val10 * DEG2RAD(theta_00) *
+                    exp( -p_val10 * (2.0 - SBO2) );
+		
+                  CEval5 = -CEval4 * Ctheta_0 * CSBO2;
+                  CEval6 = CEval5 * dSBO1;
+                  CEval7 = CEval5 * dSBO2;
+                  CEval8 = -CEval4 / sin_theta;
+
+                  total_Eang += e_ang =
+                    f7_ij * f7_jk * f8_Dj * expval12theta;
+                  /* END ANGLE ENERGY*/
+		
+		
+                  /* PENALTY ENERGY */
+                  p_pen1 = thbp->p_pen1;
+                  p_pen2 = system->reax_param.gp.l[19];
+                  p_pen3 = system->reax_param.gp.l[20];
+                  p_pen4 = system->reax_param.gp.l[21];
+
+                  exp_pen2ij = exp( -p_pen2 * SQR( BOA_ij - 2.0 ) );
+                  exp_pen2jk = exp( -p_pen2 * SQR( BOA_jk - 2.0 ) );
+                  exp_pen3 = exp( -p_pen3 * workspace->Delta[j] );
+                  exp_pen4 = exp(  p_pen4 * workspace->Delta[j] );
+                  trm_pen34 = 1.0 + exp_pen3 + exp_pen4;
+                  f9_Dj = ( 2.0 + exp_pen3 ) / trm_pen34;
+                  Cf9j = ( -p_pen3 * exp_pen3 * trm_pen34 -
+                           (2.0 + exp_pen3) * ( -p_pen3 * exp_pen3 +
+                                                p_pen4 * exp_pen4 ) ) /
+                    SQR( trm_pen34 );
+
+                  total_Epen += e_pen =
+                    p_pen1 * f9_Dj * exp_pen2ij * exp_pen2jk;
+		
+                  CEpen1 = e_pen * Cf9j / f9_Dj;
+                  temp   = -2.0 * p_pen2 * e_pen;
+                  CEpen2 = temp * (BOA_ij - 2.0);
+                  CEpen3 = temp * (BOA_jk - 2.0);
+                  /* END PENALTY ENERGY */
+		
+		
+                  /* COALITION ENERGY */
+                  p_coa1 = thbp->p_coa1;
+                  p_coa2 = system->reax_param.gp.l[2];
+                  p_coa3 = system->reax_param.gp.l[38];
+                  p_coa4 = system->reax_param.gp.l[30];
+		
+                  exp_coa2 = exp( p_coa2 * workspace->Delta_val[j] );
+                  total_Ecoa += e_coa =
+                    p_coa1 / (1. + exp_coa2) *
+                    exp( -p_coa3 * SQR(workspace->total_bond_order[i]-BOA_ij) ) *
+                    exp( -p_coa3 * SQR(workspace->total_bond_order[k]-BOA_jk) ) *
+                    exp( -p_coa4 * SQR(BOA_ij - 1.5) ) *
+                    exp( -p_coa4 * SQR(BOA_jk - 1.5) );
+		
+                  CEcoa1 = -2 * p_coa4 * (BOA_ij - 1.5) * e_coa;
+                  CEcoa2 = -2 * p_coa4 * (BOA_jk - 1.5) * e_coa;
+                  CEcoa3 = -p_coa2 * exp_coa2 * e_coa / (1 + exp_coa2);
+                  CEcoa4 = -2 * p_coa3 *
+                    (workspace->total_bond_order[i]-BOA_ij) * e_coa;
+                  CEcoa5 = -2 * p_coa3 *
+                    (workspace->total_bond_order[k]-BOA_jk) * e_coa;
+                  /* END COALITION ENERGY */
+		
+		
+                  /* FORCES */
+                  bo_ij->Cdbo += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4));
+                  bo_jk->Cdbo += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5));
+                  workspace->CdDelta[j] += ((CEval3 + CEval7) + CEpen1 + CEcoa3);
+                  workspace->CdDeltaReduction[reductionOffset+i] += CEcoa4;
+                  workspace->CdDeltaReduction[reductionOffset+k] += CEcoa5;
+		
+                  for (t = start_j; t < end_j; ++t) {
+                    pbond_jt = &( bonds->select.bond_list[t] );
+                    bo_jt = &(pbond_jt->bo_data);
+                    temp_bo_jt = bo_jt->BO;
+                    temp = CUBE( temp_bo_jt );
+                    pBOjt7 = temp * temp * temp_bo_jt;
+
+                    bo_jt->Cdbo += (CEval6 * pBOjt7);
+                    bo_jt->Cdbopi += CEval5;
+                    bo_jt->Cdbopi2 += CEval5;
+                  }
+		
+                  if( control->virial == 0 ) {
+                    rvec_ScaledAdd( workspace->f[j], CEval8, p_ijk->dcos_dj );
+                    rvec_ScaledAdd( workspace->forceReduction[reductionOffset+i],
+                                    CEval8, p_ijk->dcos_di );
+                    rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k],
+                                    CEval8, p_ijk->dcos_dk );
+                  }
+                  else {
+                    /* terms not related to bond order derivatives are
+                       added directly into forces and pressure vector/tensor */
+                    rvec_Scale( force, CEval8, p_ijk->dcos_di );
+                    rvec_Add( workspace->forceReduction[reductionOffset+i], force );
+		
+                    rvec_iMultiply( ext_press, pbond_ij->rel_box, force );
+                    rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+		
+                    rvec_ScaledAdd( workspace->f[j], CEval8, p_ijk->dcos_dj );
+		
+                    rvec_Scale( force, CEval8, p_ijk->dcos_dk );
+                    rvec_Add( workspace->forceReduction[reductionOffset+k], force );
+
+                    rvec_iMultiply( ext_press, pbond_jk->rel_box, force );
+                    rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+                  }
+		
+                  /* tally into per-atom virials */
+                  if( system->pair_ptr->vflag_atom || system->pair_ptr->evflag) {
+		
+                    /* Acquire vectors */
+                    rvec_ScaledSum( delij, 1., system->my_atoms[i].x,
+                                    -1., system->my_atoms[j].x );
+                    rvec_ScaledSum( delkj, 1., system->my_atoms[k].x,
+                                    -1., system->my_atoms[j].x );
+		
+                    rvec_Scale( fi_tmp, -CEval8, p_ijk->dcos_di );
+                    rvec_Scale( fj_tmp, -CEval8, p_ijk->dcos_dj );
+                    rvec_Scale( fk_tmp, -CEval8, p_ijk->dcos_dk );
+		
+                    eng_tmp = e_ang + e_pen + e_coa;
+		
+                    if( system->pair_ptr->evflag)
+                      pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, j, j, system->N, 1,
+                                                        eng_tmp, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
+                    if( system->pair_ptr->vflag_atom)
+                      // NEED TO MAKE AN OMP VERSION OF THIS CALL!
+                      system->pair_ptr->v_tally3( i, j, k, fi_tmp, fk_tmp, delij, delkj);
+                  }
+
+                } // if(p_val1>0.001)
+              } // for(cnt)
+            } // if(j<n && BOA_jk>0)
+          } // for(pk)
+        } // if(BOA_ij>0)
+
+        Set_End_Index(pi, my_offset, thb_intrs );
+      } // for(pi)
+    } // for(j)
+
+    pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either,
+                                    system->pair_ptr->vflag_either, thr);
+  } // end omp parallel
+
+  data->my_en.e_ang = total_Eang;
+  data->my_en.e_pen = total_Epen;
+  data->my_en.e_coa = total_Ecoa;
+
+  if( num_thb_intrs >= thb_intrs->num_intrs * DANGER_ZONE ) {
+    workspace->realloc.num_3body = num_thb_intrs * TWICE;
+    if( num_thb_intrs > thb_intrs->num_intrs ) {
+      fprintf( stderr, "step%d-ran out of space on angle_list: top=%d, max=%d",
+               data->step, num_thb_intrs, thb_intrs->num_intrs );
+      MPI_Abort( MPI_COMM_WORLD, INSUFFICIENT_MEMORY );
+    }
+  }
+
+#ifdef OMP_TIMING
+  endTimeBase = MPI_Wtime();
+  ompTimingData[COMPUTEVALENCEANGLESBOINDEX] += (endTimeBase-startTimeBase);
+#endif
+}
diff -Naur lammps-19May17/src/USER-OMP/reaxc_valence_angles_omp.h lammps-20Jun17/src/USER-OMP/reaxc_valence_angles_omp.h
--- lammps-19May17/src/USER-OMP/reaxc_valence_angles_omp.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/USER-OMP/reaxc_valence_angles_omp.h	2017-06-15 09:50:15.051966000 -0600
@@ -0,0 +1,37 @@
+/*----------------------------------------------------------------------
+  PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+  Copyright (2010) Purdue University
+  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  Joseph Fogarty, jcfogart@mail.usf.edu
+  Sagar Pandit, pandit@usf.edu
+  Ananth Y Grama, ayg@cs.purdue.edu
+
+  Please cite the related publication:
+  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+  "Parallel Reactive Molecular Dynamics: Numerical Methods and
+  Algorithmic Techniques", Parallel Computing, in press.
+
+  This program is free software; you can redistribute it and/or
+  modify it under the terms of the GNU General Public License as
+  published by the Free Software Foundation; either version 2 of
+  the License, or (at your option) any later version.
+
+  This program is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+  See the GNU General Public License for more details:
+  <http://www.gnu.org/licenses/>.
+  ----------------------------------------------------------------------*/
+
+#ifndef __VALENCE_ANGLES_OMP_H_
+#define __VALENCE_ANGLES_OMP_H_
+
+#include "reaxc_types.h"
+
+void Valence_AnglesOMP( reax_system*, control_params*, simulation_data*,
+                     storage*, reax_list**, output_controls* );
+
+void Calculate_dCos_ThetaOMP( rvec, double, rvec, double, rvec*, rvec*, rvec* );
+
+#endif
diff -Naur lammps-19May17/src/USER-REAXC/compute_spec_atom.cpp lammps-20Jun17/src/USER-REAXC/compute_spec_atom.cpp
--- lammps-19May17/src/USER-REAXC/compute_spec_atom.cpp	2017-05-03 09:10:15.000000000 -0600
+++ lammps-20Jun17/src/USER-REAXC/compute_spec_atom.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -43,9 +43,7 @@
   else size_peratom_cols = nvalues;
 
   // Initiate reaxc
-  reaxc = (PairReaxC *) force->pair_match("reax/c",1);
-  if (reaxc == NULL)
-    reaxc = (PairReaxC *) force->pair_match("reax/c/kk",1);
+  reaxc = (PairReaxC *) force->pair_match("reax/c",0);
 
   pack_choice = new FnPtrPack[nvalues];
 
diff -Naur lammps-19May17/src/USER-REAXC/fix_qeq_reax.cpp lammps-20Jun17/src/USER-REAXC/fix_qeq_reax.cpp
--- lammps-19May17/src/USER-REAXC/fix_qeq_reax.cpp	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/USER-REAXC/fix_qeq_reax.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -64,11 +64,11 @@
 /* ---------------------------------------------------------------------- */
 
 FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg)
+  Fix(lmp, narg, arg), pertype_option(NULL)
 {
   if (lmp->citeme) lmp->citeme->add(cite_fix_qeq_reax);
 
-  if (narg != 8) error->all(FLERR,"Illegal fix qeq/reax command");
+  if (narg<8 || narg>9) error->all(FLERR,"Illegal fix qeq/reax command");
 
   nevery = force->inumeric(FLERR,arg[3]);
   if (nevery <= 0) error->all(FLERR,"Illegal fix qeq/reax command");
@@ -76,8 +76,17 @@
   swa = force->numeric(FLERR,arg[4]);
   swb = force->numeric(FLERR,arg[5]);
   tolerance = force->numeric(FLERR,arg[6]);
-  pertype_parameters(arg[7]);
-
+  int len = strlen(arg[7]) + 1;
+  pertype_option = new char[len];
+  strcpy(pertype_option,arg[7]);
+
+  // dual CG support only available for USER-OMP variant
+  // check for compatibility is in Fix::post_constructor()
+  dual_enabled = 0;
+  if (narg == 9) {
+    if (strcmp(arg[8],"dual") == 0) dual_enabled = 1;
+    else error->all(FLERR,"Illegal fix qeq/reax command");
+  }
   shld = NULL;
 
   n = n_cap = 0;
@@ -106,31 +115,37 @@
   H.jlist = NULL;
   H.val = NULL;
 
-  comm_forward = comm_reverse = 1;
+  // dual CG support
+  // Update comm sizes for this fix
+  if (dual_enabled) comm_forward = comm_reverse = 2;
+  else comm_forward = comm_reverse = 1;
 
   // perform initial allocation of atom-based arrays
   // register with Atom class
 
-  s_hist = t_hist = NULL;
-  grow_arrays(atom->nmax);
-  atom->add_callback(0);
-  for( int i = 0; i < atom->nmax; i++ )
-    for (int j = 0; j < nprev; ++j )
-      s_hist[i][j] = t_hist[i][j] = 0;
-
   reaxc = NULL;
-  reaxc = (PairReaxC *) force->pair_match("reax/c",1);
+  reaxc = (PairReaxC *) force->pair_match("reax/c",0);
 
+  if (reaxc) {
+    s_hist = t_hist = NULL;
+    grow_arrays(atom->nmax);
+    atom->add_callback(0);
+    for (int i = 0; i < atom->nmax; i++)
+      for (int j = 0; j < nprev; ++j)
+        s_hist[i][j] = t_hist[i][j] = 0;
+  }
 }
 
 /* ---------------------------------------------------------------------- */
 
 FixQEqReax::~FixQEqReax()
 {
-  // unregister callbacks to this fix from Atom class
-
   if (copymode) return;
 
+  delete[] pertype_option;
+
+  // unregister callbacks to this fix from Atom class
+
   atom->delete_callback(id,0);
 
   memory->destroy(s_hist);
@@ -150,6 +165,15 @@
 
 /* ---------------------------------------------------------------------- */
 
+void FixQEqReax::post_constructor()
+{
+  pertype_parameters(pertype_option);
+  if (dual_enabled)
+    error->all(FLERR,"Dual keyword only supported with fix qeq/reax/omp");
+}
+
+/* ---------------------------------------------------------------------- */
+
 int FixQEqReax::setmask()
 {
   int mask = 0;
@@ -165,11 +189,9 @@
 {
   if (strcmp(arg,"reax/c") == 0) {
     reaxflag = 1;
-    Pair *pair = force->pair_match("reax/c",1);
-    if (pair == NULL)
-      pair = force->pair_match("reax/c/kk",1);
-
+    Pair *pair = force->pair_match("reax/c",0);
     if (pair == NULL) error->all(FLERR,"No pair reax/c for fix qeq/reax");
+
     int tmp;
     chi = (double *) pair->extract("chi",tmp);
     eta = (double *) pair->extract("eta",tmp);
@@ -227,10 +249,14 @@
   memory->create(b_prc,nmax,"qeq:b_prc");
   memory->create(b_prm,nmax,"qeq:b_prm");
 
-  memory->create(p,nmax,"qeq:p");
-  memory->create(q,nmax,"qeq:q");
-  memory->create(r,nmax,"qeq:r");
-  memory->create(d,nmax,"qeq:d");
+  // dual CG support
+  int size = nmax;
+  if (dual_enabled) size*= 2;
+
+  memory->create(p,size,"qeq:p");
+  memory->create(q,size,"qeq:q");
+  memory->create(r,size,"qeq:r");
+  memory->create(d,size,"qeq:d");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -271,7 +297,7 @@
   int mincap;
   double safezone;
 
-  if( reaxflag ) {
+  if (reaxflag) {
     mincap = reaxc->system->mincap;
     safezone = reaxc->system->safezone;
   } else {
@@ -280,7 +306,7 @@
   }
 
   n = atom->nlocal;
-  n_cap = MAX( (int)(n * safezone), mincap );
+  n_cap = MAX( (int)(n * safezone), mincap);
 
   // determine the total space for the H matrix
 
@@ -295,11 +321,11 @@
   }
 
   m = 0;
-  for( ii = 0; ii < inum; ii++ ) {
+  for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     m += numneigh[i];
   }
-  m_cap = MAX( (int)(m * safezone), mincap * MIN_NBRS );
+  m_cap = MAX( (int)(m * safezone), mincap * MIN_NBRS);
 
   H.n = n_cap;
   H.m = m_cap;
@@ -331,18 +357,12 @@
 
 void FixQEqReax::init()
 {
-  if (!atom->q_flag) error->all(FLERR,"Fix qeq/reax requires atom attribute q");
+  if (!atom->q_flag)
+    error->all(FLERR,"Fix qeq/reax requires atom attribute q");
 
   ngroup = group->count(igroup);
   if (ngroup == 0) error->all(FLERR,"Fix qeq/reax group has no atoms");
 
-  /*
-  if (reaxc)
-    if (ngroup != reaxc->ngroup)
-      error->all(FLERR,"Fix qeq/reax group and pair reax/c have "
-		       "different numbers of atoms");
-  */
-
   // need a half neighbor list w/ Newton off and ghost neighbors
   // built whenever re-neighboring occurs
 
@@ -377,9 +397,9 @@
   if (shld == NULL)
     memory->create(shld,ntypes+1,ntypes+1,"qeq:shielding");
 
-  for( i = 1; i <= ntypes; ++i )
-    for( j = 1; j <= ntypes; ++j )
-      shld[i][j] = pow( gamma[i] * gamma[j], -1.5 );
+  for (i = 1; i <= ntypes; ++i)
+    for (j = 1; j <= ntypes; ++j)
+      shld[i][j] = pow( gamma[i] * gamma[j], -1.5);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -395,21 +415,21 @@
   else if (swb < 5 && comm->me == 0)
     error->warning(FLERR,"Fix qeq/reax has very low Taper radius cutoff");
 
-  d7 = pow( swb - swa, 7 );
-  swa2 = SQR( swa );
-  swa3 = CUBE( swa );
-  swb2 = SQR( swb );
-  swb3 = CUBE( swb );
+  d7 = pow( swb - swa, 7);
+  swa2 = SQR( swa);
+  swa3 = CUBE( swa);
+  swb2 = SQR( swb);
+  swb3 = CUBE( swb);
 
   Tap[7] =  20.0 / d7;
   Tap[6] = -70.0 * (swa + swb) / d7;
   Tap[5] =  84.0 * (swa2 + 3.0*swa*swb + swb2) / d7;
-  Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3 ) / d7;
-  Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7;
+  Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3) / d7;
+  Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3) / d7;
   Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7;
   Tap[1] = 140.0 * swa3 * swb3 / d7;
   Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 +
-            7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7;
+            7.0*swa*swb3*swb3 + swb3*swb3*swb) / d7;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -437,6 +457,13 @@
 
 /* ---------------------------------------------------------------------- */
 
+void FixQEqReax::min_setup_pre_force(int vflag)
+{
+  setup_pre_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixQEqReax::init_storage()
 {
   int NN;
@@ -446,7 +473,7 @@
   else
     NN = list->inum + list->gnum;
 
-  for( int i = 0; i < NN; i++ ) {
+  for (int i = 0; i < NN; i++) {
     Hdia_inv[i] = 1. / eta[atom->type[i]];
     b_s[i] = -chi[atom->type[i]];
     b_t[i] = -1.0;
@@ -463,7 +490,7 @@
   double t_start, t_end;
 
   if (update->ntimestep % nevery) return;
-  if( comm->me == 0 ) t_start = MPI_Wtime();
+  if (comm->me == 0) t_start = MPI_Wtime();
 
   n = atom->nlocal;
   N = atom->nlocal + atom->nghost;
@@ -471,16 +498,19 @@
   // grow arrays if necessary
   // need to be atom->nmax in length
 
-  if( atom->nmax > nmax ) reallocate_storage();
-  if( n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE )
+  if (atom->nmax > nmax) reallocate_storage();
+  if (n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE)
     reallocate_matrix();
 
   init_matvec();
-  matvecs = CG(b_s, s);    	// CG on s - parallel
-  matvecs += CG(b_t, t); 	// CG on t - parallel
+
+  matvecs_s = CG(b_s, s);    	// CG on s - parallel
+  matvecs_t = CG(b_t, t);       // CG on t - parallel
+  matvecs = matvecs_s + matvecs_t;
+
   calculate_Q();
 
-  if( comm->me == 0 ) {
+  if (comm->me == 0) {
     t_end = MPI_Wtime();
     qeq_time = t_end - t_start;
   }
@@ -518,7 +548,7 @@
     ilist = list->ilist;
   }
 
-  for( ii = 0; ii < nn; ++ii ) {
+  for (ii = 0; ii < nn; ++ii) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit) {
 
@@ -533,7 +563,7 @@
 
       /* quadratic extrapolation for s & t from previous solutions */
       //s[i] = s_hist[i][2] + 3 * ( s_hist[i][0] - s_hist[i][1] );
-      t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1] );
+      t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1]);
 
       /* cubic extrapolation for s & t from previous solutions */
       s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]);
@@ -553,12 +583,12 @@
 {
   int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh;
   int i, j, ii, jj, flag;
-  double **x, SMALL = 0.0001;
   double dx, dy, dz, r_sqr;
+  const double SMALL = 0.0001;
 
   int *type = atom->type;
   tagint *tag = atom->tag;
-  x = atom->x;
+  double **x = atom->x;
   int *mask = atom->mask;
 
   if (reaxc) {
@@ -576,14 +606,14 @@
   // fill in the H matrix
   m_fill = 0;
   r_sqr = 0;
-  for( ii = 0; ii < inum; ii++ ) {
+  for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     if (mask[i] & groupbit) {
       jlist = firstneigh[i];
       jnum = numneigh[i];
       H.firstnbr[i] = m_fill;
 
-      for( jj = 0; jj < jnum; jj++ ) {
+      for (jj = 0; jj < jnum; jj++) {
         j = jlist[jj];
 
         dx = x[j][0] - x[i][0];
@@ -605,9 +635,9 @@
 	  }
 	}
 
-        if( flag ) {
+        if (flag) {
           H.jlist[m_fill] = j;
-          H.val[m_fill] = calculate_H( sqrt(r_sqr), shld[type[i]][type[j]] );
+          H.val[m_fill] = calculate_H( sqrt(r_sqr), shld[type[i]][type[j]]);
           m_fill++;
         }
       }
@@ -618,7 +648,7 @@
   if (m_fill >= H.m) {
     char str[128];
     sprintf(str,"H matrix size has been exceeded: m_fill=%d H.m=%d\n",
-             m_fill, H.m );
+             m_fill, H.m);
     error->warning(FLERR,str);
     error->all(FLERR,"Fix qeq/reax has insufficient QEq matrix size");
   }
@@ -626,7 +656,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-double FixQEqReax::calculate_H( double r, double gamma )
+double FixQEqReax::calculate_H( double r, double gamma)
 {
   double Taper, denom;
 
@@ -646,7 +676,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-int FixQEqReax::CG( double *b, double *x )
+int FixQEqReax::CG( double *b, double *x)
 {
   int  i, j, imax;
   double tmp, alpha, beta, b_norm;
@@ -665,21 +695,21 @@
   imax = 200;
 
   pack_flag = 1;
-  sparse_matvec( &H, x, q );
-  comm->reverse_comm_fix( this ); //Coll_Vector( q );
+  sparse_matvec( &H, x, q);
+  comm->reverse_comm_fix(this); //Coll_Vector( q );
 
-  vector_sum( r , 1.,  b, -1., q, nn );
+  vector_sum( r , 1.,  b, -1., q, nn);
 
-  for( jj = 0; jj < nn; ++jj ) {
+  for (jj = 0; jj < nn; ++jj) {
     j = ilist[jj];
     if (atom->mask[j] & groupbit)
       d[j] = r[j] * Hdia_inv[j]; //pre-condition
   }
 
-  b_norm = parallel_norm( b, nn );
+  b_norm = parallel_norm( b, nn);
   sig_new = parallel_dot( r, d, nn);
 
-  for( i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i ) {
+  for (i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i) {
     comm->forward_comm_fix(this); //Dist_vector( d );
     sparse_matvec( &H, d, q );
     comm->reverse_comm_fix(this); //Coll_vector( q );
@@ -691,7 +721,7 @@
     vector_add( r, -alpha, q, nn );
 
     // pre-conditioning
-    for( jj = 0; jj < nn; ++jj ) {
+    for (jj = 0; jj < nn; ++jj) {
       j = ilist[jj];
       if (atom->mask[j] & groupbit)
         p[j] = r[j] * Hdia_inv[j];
@@ -702,7 +732,6 @@
 
     beta = sig_new / sig_old;
     vector_sum( d, 1., p, beta, d, nn );
-
   }
 
   if (i >= imax && comm->me == 0) {
@@ -718,7 +747,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-void FixQEqReax::sparse_matvec( sparse_matrix *A, double *x, double *b )
+void FixQEqReax::sparse_matvec( sparse_matrix *A, double *x, double *b)
 {
   int i, j, itr_j;
   int nn, NN, ii;
@@ -734,22 +763,22 @@
     ilist = list->ilist;
   }
 
-  for( ii = 0; ii < nn; ++ii ) {
+  for (ii = 0; ii < nn; ++ii) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit)
       b[i] = eta[ atom->type[i] ] * x[i];
   }
 
-  for( ii = nn; ii < NN; ++ii ) {
+  for (ii = nn; ii < NN; ++ii) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit)
       b[i] = 0;
   }
 
-  for( ii = 0; ii < nn; ++ii ) {
+  for (ii = 0; ii < nn; ++ii) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit) {
-      for( itr_j=A->firstnbr[i]; itr_j<A->firstnbr[i]+A->numnbrs[i]; itr_j++) {
+      for (itr_j=A->firstnbr[i]; itr_j<A->firstnbr[i]+A->numnbrs[i]; itr_j++) {
         j = A->jlist[itr_j];
         b[i] += A->val[itr_j] * x[j];
         b[j] += A->val[itr_j] * x[i];
@@ -778,17 +807,17 @@
     ilist = list->ilist;
   }
 
-  s_sum = parallel_vector_acc( s, nn );
+  s_sum = parallel_vector_acc( s, nn);
   t_sum = parallel_vector_acc( t, nn);
   u = s_sum / t_sum;
 
-  for( ii = 0; ii < nn; ++ii ) {
+  for (ii = 0; ii < nn; ++ii) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit) {
       q[i] = s[i] - u * t[i];
 
       /* backup s & t */
-      for( k = 4; k > 0; --k ) {
+      for (k = 4; k > 0; --k) {
         s_hist[i][k] = s_hist[i][k-1];
         t_hist[i][k] = t_hist[i][k-1];
       }
@@ -798,7 +827,7 @@
   }
 
   pack_flag = 4;
-  comm->forward_comm_fix( this ); //Dist_vector( atom->q );
+  comm->forward_comm_fix(this); //Dist_vector( atom->q );
 }
 
 /* ---------------------------------------------------------------------- */
@@ -808,15 +837,23 @@
 {
   int m;
 
-  if( pack_flag == 1)
+  if (pack_flag == 1)
     for(m = 0; m < n; m++) buf[m] = d[list[m]];
-  else if( pack_flag == 2 )
+  else if (pack_flag == 2)
     for(m = 0; m < n; m++) buf[m] = s[list[m]];
-  else if( pack_flag == 3 )
+  else if (pack_flag == 3)
     for(m = 0; m < n; m++) buf[m] = t[list[m]];
-  else if( pack_flag == 4 )
+  else if (pack_flag == 4)
     for(m = 0; m < n; m++) buf[m] = atom->q[list[m]];
-
+  else if (pack_flag == 5) {
+    m = 0;
+    for(int i = 0; i < n; i++) {
+      int j = 2 * list[i];
+      buf[m++] = d[j  ];
+      buf[m++] = d[j+1];
+    }
+    return m;
+  }
   return n;
 }
 
@@ -826,14 +863,23 @@
 {
   int i, m;
 
-  if( pack_flag == 1)
+  if (pack_flag == 1)
     for(m = 0, i = first; m < n; m++, i++) d[i] = buf[m];
-  else if( pack_flag == 2)
+  else if (pack_flag == 2)
     for(m = 0, i = first; m < n; m++, i++) s[i] = buf[m];
-  else if( pack_flag == 3)
+  else if (pack_flag == 3)
     for(m = 0, i = first; m < n; m++, i++) t[i] = buf[m];
-  else if( pack_flag == 4)
+  else if (pack_flag == 4)
     for(m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m];
+  else if (pack_flag == 5) {
+    int last = first + n;
+    m = 0;
+    for(i = first; i < last; i++) {
+      int j = 2 * i;
+      d[j  ] = buf[m++];
+      d[j+1] = buf[m++];
+    }
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -841,15 +887,35 @@
 int FixQEqReax::pack_reverse_comm(int n, int first, double *buf)
 {
   int i, m;
-  for(m = 0, i = first; m < n; m++, i++) buf[m] = q[i];
-  return n;
+  if (pack_flag == 5) {
+    m = 0;
+    int last = first + n;
+    for(i = first; i < last; i++) {
+      int indxI = 2 * i;
+      buf[m++] = q[indxI  ];
+      buf[m++] = q[indxI+1];
+    }
+    return m;
+  } else {
+    for (m = 0, i = first; m < n; m++, i++) buf[m] = q[i];
+    return n;
+  }
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixQEqReax::unpack_reverse_comm(int n, int *list, double *buf)
 {
-  for(int m = 0; m < n; m++) q[list[m]] += buf[m];
+  if (pack_flag == 5) {
+    int m = 0;
+    for(int i = 0; i < n; i++) {
+      int indxI = 2 * list[i];
+      q[indxI  ] += buf[m++];
+      q[indxI+1] += buf[m++];
+    }
+  } else {
+    for (int m = 0; m < n; m++) q[list[m]] += buf[m];
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -866,6 +932,9 @@
   bytes += m_cap * sizeof(int);
   bytes += m_cap * sizeof(double);
 
+  if (dual_enabled)
+    bytes += atom->nmax*4 * sizeof(double); // double size for q, d, r, and p
+
   return bytes;
 }
 
@@ -915,7 +984,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-double FixQEqReax::parallel_norm( double *v, int n )
+double FixQEqReax::parallel_norm( double *v, int n)
 {
   int  i;
   double my_sum, norm_sqr;
@@ -930,15 +999,15 @@
 
   my_sum = 0.0;
   norm_sqr = 0.0;
-  for( ii = 0; ii < n; ++ii ) {
+  for (ii = 0; ii < n; ++ii) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit)
-      my_sum += SQR( v[i] );
+      my_sum += SQR( v[i]);
   }
 
-  MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
+  MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world);
 
-  return sqrt( norm_sqr );
+  return sqrt( norm_sqr);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -958,20 +1027,20 @@
 
   my_dot = 0.0;
   res = 0.0;
-  for( ii = 0; ii < n; ++ii ) {
+  for (ii = 0; ii < n; ++ii) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit)
       my_dot += v1[i] * v2[i];
   }
 
-  MPI_Allreduce( &my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world );
+  MPI_Allreduce( &my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world);
 
   return res;
 }
 
 /* ---------------------------------------------------------------------- */
 
-double FixQEqReax::parallel_vector_acc( double *v, int n )
+double FixQEqReax::parallel_vector_acc( double *v, int n)
 {
   int  i;
   double my_acc, res;
@@ -986,13 +1055,13 @@
 
   my_acc = 0.0;
   res = 0.0;
-  for( ii = 0; ii < n; ++ii ) {
+  for (ii = 0; ii < n; ++ii) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit)
       my_acc += v[i];
   }
 
-  MPI_Allreduce( &my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world );
+  MPI_Allreduce( &my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world);
 
   return res;
 }
@@ -1000,7 +1069,7 @@
 /* ---------------------------------------------------------------------- */
 
 void FixQEqReax::vector_sum( double* dest, double c, double* v,
-                                double d, double* y, int k )
+                                double d, double* y, int k)
 {
   int kk;
   int *ilist;
@@ -1010,7 +1079,7 @@
   else
     ilist = list->ilist;
 
-  for( --k; k>=0; --k ) {
+  for (--k; k>=0; --k) {
     kk = ilist[k];
     if (atom->mask[kk] & groupbit)
       dest[kk] = c * v[kk] + d * y[kk];
@@ -1019,7 +1088,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-void FixQEqReax::vector_add( double* dest, double c, double* v, int k )
+void FixQEqReax::vector_add( double* dest, double c, double* v, int k)
 {
   int kk;
   int *ilist;
@@ -1029,10 +1098,9 @@
   else
     ilist = list->ilist;
 
-  for( --k; k>=0; --k ) {
+  for (--k; k>=0; --k) {
     kk = ilist[k];
     if (atom->mask[kk] & groupbit)
       dest[kk] += c * v[kk];
   }
-
 }
diff -Naur lammps-19May17/src/USER-REAXC/fix_qeq_reax.h lammps-20Jun17/src/USER-REAXC/fix_qeq_reax.h
--- lammps-19May17/src/USER-REAXC/fix_qeq_reax.h	2017-01-05 12:56:46.000000000 -0700
+++ lammps-20Jun17/src/USER-REAXC/fix_qeq_reax.h	2017-06-15 09:50:15.051966000 -0600
@@ -39,15 +39,17 @@
   FixQEqReax(class LAMMPS *, int, char **);
   ~FixQEqReax();
   int setmask();
-  void init();
+  virtual void post_constructor();
+  virtual void init();
   void init_list(int,class NeighList *);
-  void init_storage();
+  virtual void init_storage();
   void setup_pre_force(int);
-  void pre_force(int);
+  virtual void pre_force(int);
 
   void setup_pre_force_respa(int, int);
   void pre_force_respa(int, int, int);
 
+  void min_setup_pre_force(int);
   void min_pre_force(int);
 
   int matvecs;
@@ -99,25 +101,26 @@
   //double **h;
   //double *hc, *hs;
 
-  void pertype_parameters(char*);
+  char *pertype_option;  // argument to determine how per-type info is obtained
+  virtual void pertype_parameters(char*);
   void init_shielding();
   void init_taper();
-  void allocate_storage();
-  void deallocate_storage();
+  virtual void allocate_storage();
+  virtual void deallocate_storage();
   void reallocate_storage();
-  void allocate_matrix();
+  virtual void allocate_matrix();
   void deallocate_matrix();
   void reallocate_matrix();
 
-  void init_matvec();
+  virtual void init_matvec();
   void init_H();
-  void compute_H();
+  virtual void compute_H();
   double calculate_H(double,double);
-  void calculate_Q();
+  virtual void calculate_Q();
 
-  int CG(double*,double*);
+  virtual int CG(double*,double*);
   //int GMRES(double*,double*);
-  void sparse_matvec(sparse_matrix*,double*,double*);
+  virtual void sparse_matvec(sparse_matrix*,double*,double*);
 
   int pack_forward_comm(int, int *, double *, int, int *);
   void unpack_forward_comm(int, int, double *);
@@ -129,12 +132,16 @@
   int pack_exchange(int, double *);
   int unpack_exchange(int, double *);
 
-  double parallel_norm( double*, int );
-  double parallel_dot( double*, double*, int );
-  double parallel_vector_acc( double*, int );
-
-  void vector_sum(double*,double,double*,double,double*,int);
-  void vector_add(double*, double, double*,int);
+  virtual double parallel_norm( double*, int );
+  virtual double parallel_dot( double*, double*, int );
+  virtual double parallel_vector_acc( double*, int );
+
+  virtual void vector_sum(double*,double,double*,double,double*,int);
+  virtual void vector_add(double*, double, double*,int);
+
+  // dual CG support
+  int dual_enabled;  // 0: Original, separate s & t optimization; 1: dual optimization
+  int matvecs_s, matvecs_t; // Iteration count for each system
 };
 
 }
diff -Naur lammps-19May17/src/USER-REAXC/fix_reaxc.h lammps-20Jun17/src/USER-REAXC/fix_reaxc.h
--- lammps-19May17/src/USER-REAXC/fix_reaxc.h	2017-05-03 09:00:05.000000000 -0600
+++ lammps-20Jun17/src/USER-REAXC/fix_reaxc.h	2017-06-15 09:50:15.051966000 -0600
@@ -36,6 +36,7 @@
 
 class FixReaxC : public Fix {
   friend class PairReaxC;
+  friend class PairReaxCOMP;
 
  public:
   FixReaxC(class LAMMPS *,int, char **);
diff -Naur lammps-19May17/src/USER-REAXC/fix_reaxc_bonds.cpp lammps-20Jun17/src/USER-REAXC/fix_reaxc_bonds.cpp
--- lammps-19May17/src/USER-REAXC/fix_reaxc_bonds.cpp	2017-05-11 09:27:36.000000000 -0600
+++ lammps-20Jun17/src/USER-REAXC/fix_reaxc_bonds.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -121,12 +121,9 @@
 
 void FixReaxCBonds::init()
 {
-  reaxc = (PairReaxC *) force->pair_match("reax/c",1);
-  if (reaxc == NULL)
-    reaxc = (PairReaxC *) force->pair_match("reax/c/kk",1);
-
+  reaxc = (PairReaxC *) force->pair_match("reax/c",0);
   if (reaxc == NULL) error->all(FLERR,"Cannot use fix reax/c/bonds without "
-                  "pair_style reax/c");
+                                "pair_style reax/c, reax/c/kk, or reax/c/omp");
 
 }
 
diff -Naur lammps-19May17/src/USER-REAXC/fix_reaxc_species.cpp lammps-20Jun17/src/USER-REAXC/fix_reaxc_species.cpp
--- lammps-19May17/src/USER-REAXC/fix_reaxc_species.cpp	2017-05-12 11:10:16.000000000 -0600
+++ lammps-20Jun17/src/USER-REAXC/fix_reaxc_species.cpp	2017-06-20 07:46:34.290563000 -0600
@@ -13,7 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing authors: Ray Shan (Sandia, tnshan@sandia.gov)
-   			 Oleg Sergeev (VNIIA, sergeev@vniia.ru)
+                         Oleg Sergeev (VNIIA, sergeev@vniia.ru)
 ------------------------------------------------------------------------- */
 
 #include <stdlib.h>
@@ -68,7 +68,7 @@
   nrepeat = atoi(arg[4]);
   global_freq = nfreq = atoi(arg[5]);
 
-  comm_forward = 5;
+  comm_forward = 4;
 
   if (nevery <= 0 || nrepeat <= 0 || nfreq <= 0)
     error->all(FLERR,"Illegal fix reax/c/species command");
@@ -133,12 +133,10 @@
   }
 
   x0 = NULL;
-  PBCconnected = NULL;
   clusterID = NULL;
 
   int ntmp = 1;
   memory->create(x0,ntmp,"reax/c/species:x0");
-  memory->create(PBCconnected,ntmp,"reax/c/species:PBCconnected");
   memory->create(clusterID,ntmp,"reax/c/species:clusterID");
   vector_atom = clusterID;
 
@@ -182,35 +180,35 @@
       jtype = atoi(arg[iarg+2]);
       bo_cut = atof(arg[iarg+3]);
       if (itype > ntypes || jtype > ntypes)
-      	error->all(FLERR,"Illegal fix reax/c/species command");
+        error->all(FLERR,"Illegal fix reax/c/species command");
       if (itype <= 0 || jtype <= 0)
-      	error->all(FLERR,"Illegal fix reax/c/species command");
+        error->all(FLERR,"Illegal fix reax/c/species command");
       if (bo_cut > 1.0 || bo_cut < 0.0)
-      	error->all(FLERR,"Illegal fix reax/c/species command");
+        error->all(FLERR,"Illegal fix reax/c/species command");
 
       BOCut[itype][jtype] = bo_cut;
       BOCut[jtype][itype] = bo_cut;
       iarg += 4;
 
-    // modify element type names
+      // modify element type names
     } else if (strcmp(arg[iarg],"element") == 0) {
       if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal fix reax/c/species command");
 
       eletype = (char**) malloc(ntypes*sizeof(char*));
       for (int i = 0; i < ntypes; i ++) {
         eletype[i] = (char*) malloc(2*sizeof(char));
-      	strcpy(eletype[i],arg[iarg+1+i]);
+        strcpy(eletype[i],arg[iarg+1+i]);
       }
       eleflag = 1;
       iarg += ntypes + 1;
 
-    // position of molecules
+      // position of molecules
     } else if (strcmp(arg[iarg],"position") == 0) {
       if (iarg+3 > narg) error->all(FLERR,"Illegal fix reax/c/species command");
       posflag = 1;
       posfreq = atoi(arg[iarg+1]);
       if (posfreq < nfreq || (posfreq%nfreq != 0))
-	error->all(FLERR,"Illegal fix reax/c/species command");
+        error->all(FLERR,"Illegal fix reax/c/species command");
 
       filepos = new char[255];
       strcpy(filepos,arg[iarg+2]);
@@ -221,8 +219,8 @@
           pos = fopen(filepos, "w");
           if (pos == NULL) error->one(FLERR,"Cannot open fix reax/c/species position file");
         }
-      	singlepos_opened = 1;
-      	multipos = 0;
+        singlepos_opened = 1;
+        multipos = 0;
       }
       iarg += 3;
     } else error->all(FLERR,"Illegal fix reax/c/species command");
@@ -251,7 +249,6 @@
   memory->destroy(ele);
   memory->destroy(BOCut);
   memory->destroy(clusterID);
-  memory->destroy(PBCconnected);
   memory->destroy(x0);
 
   memory->destroy(nd);
@@ -298,12 +295,9 @@
   if (atom->tag_enable == 0)
     error->all(FLERR,"Cannot use fix reax/c/species unless atoms have IDs");
 
-  reaxc = (PairReaxC *) force->pair_match("reax/c",1);
-  if (reaxc == NULL)
-    reaxc = (PairReaxC *) force->pair_match("reax/c/kk",1);
-
+  reaxc = (PairReaxC *) force->pair_match("reax/c",0);
   if (reaxc == NULL) error->all(FLERR,"Cannot use fix reax/c/species without "
-		  "pair_style reax/c");
+                                "pair_style reax/c, reax/c/kk, or reax/c/omp");
 
   reaxc->fixspecies_flag = 1;
 
@@ -392,14 +386,14 @@
   args[3]  = tmparg[0];
   args[4]  = tmparg[1];
   args[5]  = tmparg[2];
-  args[6]  = (char *) "c_SPECATOM[1]";	 // q, array_atoms[i][0]
-  args[7]  = (char *) "c_SPECATOM[2]";	 // x, 1
-  args[8]  = (char *) "c_SPECATOM[3]";	 // y, 2
-  args[9]  = (char *) "c_SPECATOM[4]";	 // z, 3
-  args[10] = (char *) "c_SPECATOM[5]";	 // vx, 4
-  args[11] = (char *) "c_SPECATOM[6]";	 // vy, 5
-  args[12] = (char *) "c_SPECATOM[7]";	 // vz, 6
-  args[13] = (char *) "c_SPECATOM[8]";	 // abo01, 7
+  args[6]  = (char *) "c_SPECATOM[1]";   // q, array_atoms[i][0]
+  args[7]  = (char *) "c_SPECATOM[2]";   // x, 1
+  args[8]  = (char *) "c_SPECATOM[3]";   // y, 2
+  args[9]  = (char *) "c_SPECATOM[4]";   // z, 3
+  args[10] = (char *) "c_SPECATOM[5]";   // vx, 4
+  args[11] = (char *) "c_SPECATOM[6]";   // vy, 5
+  args[12] = (char *) "c_SPECATOM[7]";   // vz, 6
+  args[13] = (char *) "c_SPECATOM[8]";   // abo01, 7
   args[14] = (char *) "c_SPECATOM[9]";
   args[15] = (char *) "c_SPECATOM[10]";
   args[16] = (char *) "c_SPECATOM[11]";
@@ -461,16 +455,13 @@
   if (atom->nmax > nmax) {
     nmax = atom->nmax;
     memory->destroy(x0);
-    memory->destroy(PBCconnected);
     memory->destroy(clusterID);
     memory->create(x0,nmax,"reax/c/species:x0");
-    memory->create(PBCconnected,nmax,"reax/c/species:PBCconnected");
     memory->create(clusterID,nmax,"reax/c/species:clusterID");
     vector_atom = clusterID;
   }
 
   for (int i = 0; i < nmax; i++) {
-    PBCconnected[i] = 0;
     x0[i].x = x0[i].y = x0[i].z = 0.0;
   }
 
@@ -500,8 +491,16 @@
 
 AtomCoord FixReaxCSpecies::chAnchor(AtomCoord in1, AtomCoord in2)
 {
-  if (in1.x <= in2.x)
+  if (in1.x < in2.x)
     return in1;
+  else if (in1.x == in2.x) {
+    if (in1.y < in2.y)
+      return in1;
+    else if (in1.y == in2.y) {
+      if (in1.z < in2.z)
+        return in1;
+    }
+  }
   return in2;
 }
 
@@ -515,6 +514,8 @@
   int *ilist;
   double bo_tmp,bo_cut;
   double **spec_atom = f_SPECBOND->array_atom;
+  const double * const * const x = atom->x;
+  const int nlocal = atom->nlocal;
 
   inum = reaxc->list->inum;
   ilist = reaxc->list->ilist;
@@ -540,35 +541,32 @@
       done = 1;
 
       for (ii = 0; ii < inum; ii++) {
-      	i = ilist[ii];
-      	if (!(mask[i] & groupbit)) continue;
+        i = ilist[ii];
+        if (!(mask[i] & groupbit)) continue;
 
-      	itype = atom->type[i];
+        itype = atom->type[i];
 
         for (jj = 0; jj < MAXSPECBOND; jj++) {
-      	  j = reaxc->tmpid[i][jj];
+          j = reaxc->tmpid[i][jj];
 
-      	  if (j < i) continue;
-      	  if (!(mask[j] & groupbit)) continue;
+          if ((j == 0) || (j < i)) continue;
+          if (!(mask[j] & groupbit)) continue;
 
-      	  if (clusterID[i] == clusterID[j] && PBCconnected[i] == PBCconnected[j]
-	    && x0[i].x == x0[j].x && x0[i].y == x0[j].y && x0[i].z == x0[j].z) continue;
+          if (clusterID[i] == clusterID[j]
+              && x0[i].x == x0[j].x
+              && x0[i].y == x0[j].y
+              && x0[i].z == x0[j].z) continue;
 
           jtype = atom->type[j];
-      	  bo_cut = BOCut[itype][jtype];
-      	  bo_tmp = spec_atom[i][jj+7];
+          bo_cut = BOCut[itype][jtype];
+          bo_tmp = spec_atom[i][jj+7];
 
-      	  if (bo_tmp > bo_cut) {
+          if (bo_tmp > bo_cut) {
             clusterID[i] = clusterID[j] = MIN(clusterID[i], clusterID[j]);
-            PBCconnected[i] = PBCconnected[j] = MAX(PBCconnected[i], PBCconnected[j]);
             x0[i] = x0[j] = chAnchor(x0[i], x0[j]);
-            if ((fabs(spec_atom[i][1] - spec_atom[j][1]) > reaxc->control->bond_cut)
-             || (fabs(spec_atom[i][2] - spec_atom[j][2]) > reaxc->control->bond_cut)
-             || (fabs(spec_atom[i][3] - spec_atom[j][3]) > reaxc->control->bond_cut))
-              PBCconnected[i] = PBCconnected[j] = 1;
-      	    done = 0;
-      	  }
-      	}
+            done = 0;
+          }
+        }
       }
       if (!done) change = 1;
       if (done) break;
@@ -604,13 +602,13 @@
   MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
   if (flagall && me == 0)
     error->warning(FLERR,"Atom with cluster ID = 0 included in "
-		    "fix reax/c/species group");
+                   "fix reax/c/species group");
   MPI_Allreduce(&lo,&idlo,1,MPI_INT,MPI_MIN,world);
   MPI_Allreduce(&hi,&idhi,1,MPI_INT,MPI_MAX,world);
   if (idlo == ntotal)
     if (me == 0)
       error->warning(FLERR,"Atom with cluster ID = maxmol "
-		    "included in fix reax/c/species group");
+                     "included in fix reax/c/species group");
 
   int nlen = idhi - idlo + 1;
   memory->create(molmap,nlen,"reax/c/species:molmap");
@@ -790,7 +788,7 @@
   *ptr = '\0';
   if (padflag == 0)
     sprintf(filecurrent,"%s" BIGINT_FORMAT "%s",
-	filepos,ntimestep,ptr+1);
+            filepos,ntimestep,ptr+1);
   else {
     char bif[8],pad[16];
     strcpy(bif,BIGINT_FORMAT);
@@ -830,11 +828,11 @@
 
   if (me == 0) {
     fprintf(pos,"Timestep " BIGINT_FORMAT " NMole %d  NSpec %d  xlo %f  "
-		"xhi %f  ylo %f  yhi %f  zlo %f  zhi %f\n",
-	        update->ntimestep,Nmole, Nspec,
-		domain->boxlo[0],domain->boxhi[0],
-		domain->boxlo[1],domain->boxhi[1],
-		domain->boxlo[2],domain->boxhi[2]);
+            "xhi %f  ylo %f  yhi %f  zlo %f  zhi %f\n",
+            update->ntimestep,Nmole, Nspec,
+            domain->boxlo[0],domain->boxhi[0],
+            domain->boxlo[1],domain->boxhi[1],
+            domain->boxlo[2],domain->boxhi[2]);
 
     fprintf(pos,"ID\tAtom_Count\tType\tAve_q\t\tCoM_x\t\tCoM_y\t\tCoM_z\n");
   }
@@ -857,22 +855,20 @@
       if (cid == m) {
         itype = atom->type[i]-1;
         Name[itype] ++;
-      	count ++;
-      	avq += spec_atom[i][0];
-        if (PBCconnected[i]) {
-          if ((x0[i].x - spec_atom[i][1]) > halfbox[0])
-            spec_atom[i][1] += box[0];
-          if ((spec_atom[i][1] - x0[i].x) > halfbox[0])
-             spec_atom[i][1] -= box[0];
-          if ((x0[i].y - spec_atom[i][2]) > halfbox[1])
-              spec_atom[i][2] += box[1];
-          if ((spec_atom[i][2] - x0[i].y) > halfbox[1])
-             spec_atom[i][2] -= box[1];
-          if ((x0[i].z - spec_atom[i][3]) > halfbox[2])
-            spec_atom[i][3] += box[2];
-          if ((spec_atom[i][3] - x0[i].z) > halfbox[2])
-           spec_atom[i][3] -= box[2];
-        }
+        count ++;
+        avq += spec_atom[i][0];
+        if ((x0[i].x - spec_atom[i][1]) > halfbox[0])
+          spec_atom[i][1] += box[0];
+        if ((spec_atom[i][1] - x0[i].x) > halfbox[0])
+          spec_atom[i][1] -= box[0];
+        if ((x0[i].y - spec_atom[i][2]) > halfbox[1])
+          spec_atom[i][2] += box[1];
+        if ((spec_atom[i][2] - x0[i].y) > halfbox[1])
+          spec_atom[i][2] -= box[1];
+        if ((x0[i].z - spec_atom[i][3]) > halfbox[2])
+          spec_atom[i][3] += box[2];
+        if ((spec_atom[i][3] - x0[i].z) > halfbox[2])
+          spec_atom[i][3] -= box[2];
         for (n = 0; n < 3; n++)
           avx[n] += spec_atom[i][n+1];
       }
@@ -906,17 +902,17 @@
       if (count > 0) {
         avq /= count;
         for (k = 0; k < 3; k++) {
-      	  avx[k] /= count;
+          avx[k] /= count;
           if (avx[k] >= domain->boxhi[k])
             avx[k] -= box[k];
           if (avx[k] < domain->boxlo[k])
             avx[k] += box[k];
 
-      	  avx[k] -= domain->boxlo[k];
-      	  avx[k] /= box[k];
+          avx[k] -= domain->boxlo[k];
+          avx[k] /= box[k];
         }
         fprintf(pos,"\t%.8f \t%.8f \t%.8f \t%.8f",
-		    avq,avx[0],avx[1],avx[2]);
+                avq,avx[0],avx[1],avx[2]);
       }
       fprintf(pos,"\n");
     }
@@ -958,11 +954,10 @@
   for (i = 0; i < n; i++) {
     j = list[i];
     buf[m] = clusterID[j];
-    buf[m+1] = (double)PBCconnected[j];
-    buf[m+2] = x0[j].x;
-    buf[m+3] = x0[j].y;
-    buf[m+4] = x0[j].z;
-    m += 5;
+    buf[m+1] = x0[j].x;
+    buf[m+2] = x0[j].y;
+    buf[m+3] = x0[j].z;
+    m += 4;
   }
   return m;
 }
@@ -977,11 +972,10 @@
   last = first + n;
   for (i = first; i < last; i++) {
     clusterID[i] = buf[m];
-    PBCconnected[i] = (int)buf[m+1];
-    x0[i].x = buf[m+2];
-    x0[i].y = buf[m+3];
-    x0[i].z = buf[m+4];
-    m += 5;
+    x0[i].x = buf[m+1];
+    x0[i].y = buf[m+2];
+    x0[i].z = buf[m+3];
+    m += 4;
   }
 }
 
@@ -991,7 +985,7 @@
 {
   double bytes;
 
-  bytes = 5*nmax*sizeof(double);  // clusterID + PBCconnected + x0
+  bytes = 4*nmax*sizeof(double);  // clusterID + x0
 
   return bytes;
 }
diff -Naur lammps-19May17/src/USER-REAXC/fix_reaxc_species.h lammps-20Jun17/src/USER-REAXC/fix_reaxc_species.h
--- lammps-19May17/src/USER-REAXC/fix_reaxc_species.h	2017-05-03 09:10:15.000000000 -0600
+++ lammps-20Jun17/src/USER-REAXC/fix_reaxc_species.h	2017-06-20 07:46:34.290563000 -0600
@@ -52,7 +52,6 @@
   int Nmoltype, vector_nmole, vector_nspec;
   int *Name, *MolName, *NMol, *nd, *MolType, *molmap;
   double *clusterID;
-  int *PBCconnected;
   AtomCoord *x0;
 
   double bg_cut;
diff -Naur lammps-19May17/src/USER-REAXC/pair_reaxc.cpp lammps-20Jun17/src/USER-REAXC/pair_reaxc.cpp
--- lammps-19May17/src/USER-REAXC/pair_reaxc.cpp	2017-05-03 09:00:05.000000000 -0600
+++ lammps-20Jun17/src/USER-REAXC/pair_reaxc.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -211,6 +211,9 @@
     control->thb_cutsq = 0.00001;
     control->bg_cut = 0.3;
 
+    // Initialize for when omp style included
+    control->nthreads = 1;
+
     out_control->write_steps = 0;
     out_control->traj_method = 0;
     strcpy( out_control->traj_title, "default_title" );
@@ -227,7 +230,7 @@
   system->mincap = MIN_CAP;
   system->safezone = SAFE_ZONE;
   system->saferzone = SAFER_ZONE;
-  
+
   // process optional keywords
 
   int iarg = 1;
@@ -256,7 +259,7 @@
       system->safezone = force->numeric(FLERR,arg[iarg+1]);
       if (system->safezone < 0.0)
 	error->all(FLERR,"Illegal pair_style reax/c safezone command");
-      system->saferzone = system->safezone*1.2;
+      system->saferzone = system->safezone*1.2 + 0.2;
       iarg += 2;
     } else if (strcmp(arg[iarg],"mincap") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command");
@@ -457,6 +460,9 @@
 
     ReAllocate( system, control, data, workspace, &lists, mpi_data );
   }
+
+  bigint local_ngroup = list->inum;
+  MPI_Allreduce( &local_ngroup, &ngroup, 1, MPI_LMP_BIGINT, MPI_SUM, world );
 }
 
 /* ---------------------------------------------------------------------- */
diff -Naur lammps-19May17/src/USER-REAXC/pair_reaxc.h lammps-20Jun17/src/USER-REAXC/pair_reaxc.h
--- lammps-19May17/src/USER-REAXC/pair_reaxc.h	2017-05-03 08:58:57.000000000 -0600
+++ lammps-20Jun17/src/USER-REAXC/pair_reaxc.h	2017-06-15 09:50:15.051966000 -0600
@@ -37,12 +37,18 @@
 
 class PairReaxC : public Pair {
  public:
+  PairReaxC(class LAMMPS *);
+  ~PairReaxC();
+  void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  virtual void init_style();
+  double init_one(int, int);
+  void *extract(const char *, int &);
   int fixbond_flag, fixspecies_flag;
   int **tmpid;
   double **tmpbo,**tmpr;
-  double *chi,*eta,*gamma;
 
-  int *map;
   control_params *control;
   reax_system *system;
   output_controls *out_control;
@@ -51,21 +57,16 @@
   reax_list *lists;
   mpi_datatypes *mpi_data;
 
-  PairReaxC(class LAMMPS *);
-  ~PairReaxC();
-  void compute(int, int);
-  void settings(int, char **);
-  void coeff(int, char **);
-  void init_style();
-  double init_one(int, int);
-  void *extract(const char *, int &);
+  bigint ngroup;
 
  protected:
   double cutmax;
   int nelements;                // # of unique elements
   char **elements;              // names of unique elements
+  int *map;
   class FixReaxC *fix_reax;
 
+  double *chi,*eta,*gamma;
   int qeqflag;
   int setup_flag;
   int firstwarn;
diff -Naur lammps-19May17/src/USER-REAXC/reaxc_allocate.cpp lammps-20Jun17/src/USER-REAXC/reaxc_allocate.cpp
--- lammps-19May17/src/USER-REAXC/reaxc_allocate.cpp	2017-05-03 09:10:15.000000000 -0600
+++ lammps-20Jun17/src/USER-REAXC/reaxc_allocate.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -31,6 +31,10 @@
 #include "reaxc_tool_box.h"
 #include "reaxc_vector.h"
 
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
 /* allocate space for my_atoms
    important: we cannot know the exact number of atoms that will fall into a
    process's box throughout the whole simulation. therefore
@@ -49,6 +53,15 @@
   system->my_atoms = (reax_atom*)
     scalloc( system->total_cap, sizeof(reax_atom), "my_atoms", comm );
 
+  // Nullify some arrays only used in omp styles
+  // Should be safe to do here since called in pair->setup();
+#ifdef LMP_USER_OMP
+  workspace->CdDeltaReduction = NULL;
+  workspace->forceReduction = NULL;
+  workspace->valence_angle_atom_myoffset = NULL;
+  workspace->my_ext_pressReduction = NULL;
+#endif
+
   return SUCCESS;
 }
 
@@ -174,13 +187,21 @@
   sfree( workspace->q2, "q2" );
   sfree( workspace->p2, "p2" );
 
-  /* integrator */
+  /* integrator storage */
   sfree( workspace->v_const, "v_const" );
 
   /* force related storage */
   sfree( workspace->f, "f" );
   sfree( workspace->CdDelta, "CdDelta" );
 
+  /* reductions */
+#ifdef LMP_USER_OMP
+  if(workspace->CdDeltaReduction) sfree( workspace->CdDeltaReduction, "cddelta_reduce" );
+  if(workspace->forceReduction) sfree( workspace->forceReduction, "f_reduce" );
+  if(workspace->valence_angle_atom_myoffset) sfree( workspace->valence_angle_atom_myoffset, "valence_angle_atom_myoffset");
+
+  if (control->virial && workspace->my_ext_pressReduction) sfree( workspace->my_ext_pressReduction, "ext_press_reduce");
+#endif
 }
 
 
@@ -272,11 +293,25 @@
   /* integrator storage */
   workspace->v_const = (rvec*) smalloc( local_rvec, "v_const", comm );
 
-  // /* force related storage */
+  /* force related storage */
   workspace->f = (rvec*) scalloc( total_cap, sizeof(rvec), "f", comm );
   workspace->CdDelta = (double*)
     scalloc( total_cap, sizeof(double), "CdDelta", comm );
 
+  // storage for reductions with multiple threads
+#ifdef LMP_USER_OMP
+  workspace->CdDeltaReduction = (double *) scalloc(sizeof(double), total_cap*control->nthreads,
+						 "cddelta_reduce", comm);
+
+  workspace->forceReduction = (rvec *) scalloc(sizeof(rvec), total_cap*control->nthreads,
+					       "forceReduction", comm);
+
+  workspace->valence_angle_atom_myoffset = (int *) scalloc(sizeof(int), total_cap, "valence_angle_atom_myoffset", comm);
+
+  if (control->virial)
+    workspace->my_ext_pressReduction = (rvec *) calloc(sizeof(rvec), control->nthreads);
+#endif
+
   return SUCCESS;
 }
 
@@ -334,12 +369,29 @@
   }
   *total_bonds = (int)(MAX( *total_bonds * safezone, mincap*MIN_BONDS ));
 
+#ifdef LMP_USER_OMP
+  for (i = 0; i < bonds->num_intrs; ++i)
+    sfree(bonds->select.bond_list[i].bo_data.CdboReduction, "CdboReduction");
+#endif
+
   Delete_List( bonds, comm );
   if(!Make_List(system->total_cap, *total_bonds, TYP_BOND, bonds, comm)) {
     fprintf( stderr, "not enough space for bonds list. terminating!\n" );
     MPI_Abort( comm, INSUFFICIENT_MEMORY );
   }
 
+#ifdef LMP_USER_OMP
+#if defined(_OPENMP)
+  int nthreads = omp_get_num_threads();
+#else
+  int nthreads = 1;
+#endif
+
+  for (i = 0; i < bonds->num_intrs; ++i)
+    bonds->select.bond_list[i].bo_data.CdboReduction =
+      (double*) smalloc(sizeof(double)*nthreads, "CdboReduction", comm);
+#endif
+
   return SUCCESS;
 }
 
@@ -438,7 +490,7 @@
     Reallocate_Bonds_List( system, (*lists)+BONDS, &num_bonds,
                            &est_3body, comm );
     realloc->bonds = 0;
-    realloc->num_3body = MAX( realloc->num_3body, est_3body );
+    realloc->num_3body = MAX( realloc->num_3body, est_3body ) * 2;
   }
 
   /* 3-body list */
diff -Naur lammps-19May17/src/USER-REAXC/reaxc_control.cpp lammps-20Jun17/src/USER-REAXC/reaxc_control.cpp
--- lammps-19May17/src/USER-REAXC/reaxc_control.cpp	2017-05-03 09:10:15.000000000 -0600
+++ lammps-20Jun17/src/USER-REAXC/reaxc_control.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -48,6 +48,7 @@
   control->nsteps          = 0;
   control->dt              = 0.25;
   control->nprocs          = 1;
+  control->nthreads        = 1;
   control->procs_by_dim[0] = 1;
   control->procs_by_dim[1] = 1;
   control->procs_by_dim[2] = 1;
diff -Naur lammps-19May17/src/USER-REAXC/reaxc_types.h lammps-20Jun17/src/USER-REAXC/reaxc_types.h
--- lammps-19May17/src/USER-REAXC/reaxc_types.h	2017-05-03 09:10:15.000000000 -0600
+++ lammps-20Jun17/src/USER-REAXC/reaxc_types.h	2017-06-15 09:50:15.051966000 -0600
@@ -38,6 +38,40 @@
 #include "sys/time.h"
 #include <time.h>
 
+#if defined LMP_USER_OMP
+#define OMP_TIMING 1
+
+#ifdef OMP_TIMING
+// pkcoff timing fields
+enum {
+	COMPUTEINDEX=0,
+	COMPUTEWLINDEX,
+	COMPUTEBFINDEX,
+	COMPUTEQEQINDEX,
+	COMPUTENBFINDEX,
+	COMPUTEIFINDEX,
+	COMPUTETFINDEX,
+	COMPUTEBOINDEX,
+	COMPUTEBONDSINDEX,
+	COMPUTEATOMENERGYINDEX,
+	COMPUTEVALENCEANGLESBOINDEX,
+	COMPUTETORSIONANGLESBOINDEX,
+	COMPUTEHBONDSINDEX,
+	COMPUTECG1INDEX,
+	COMPUTECG2INDEX,
+	COMPUTECGCOMPUTEINDEX,
+	COMPUTECALCQINDEX,
+	COMPUTEINITMVINDEX,
+	COMPUTEMVCOMPINDEX,
+	LASTTIMINGINDEX
+};
+
+extern double ompTimingData[LASTTIMINGINDEX];
+extern int ompTimingCount[LASTTIMINGINDEX];
+extern int ompTimingCGCount[LASTTIMINGINDEX];
+#endif
+#endif
+
 /************* SOME DEFS - crucial for reax_types.h *********/
 
 #define LAMMPS_REAX
@@ -391,6 +425,7 @@
 {
   char sim_name[REAX_MAX_STR];
   int  nprocs;
+  int  nthreads;
   ivec procs_by_dim;
   /* ensemble values:
      0 : NVE
@@ -451,7 +486,7 @@
 
   int lgflag;
   int enobondsflag;
-  
+
 } control_params;
 
 
@@ -616,6 +651,7 @@
   double C1dbopi, C2dbopi, C3dbopi, C4dbopi;
   double C1dbopi2, C2dbopi2, C3dbopi2, C4dbopi2;
   rvec dBOp, dln_BOp_s, dln_BOp_pi, dln_BOp_pi2;
+  double *CdboReduction;
 } bond_order_data;
 
 typedef struct {
@@ -702,6 +738,13 @@
   double *CdDelta;  // coefficient of dDelta
   rvec *f;
 
+  /* omp */
+  rvec *forceReduction;
+  rvec *my_ext_pressReduction;
+  double *CdDeltaReduction;
+  int *valence_angle_atom_myoffset;
+
+
   reallocate_data realloc;
 } storage;
 
diff -Naur lammps-19May17/src/USER-TALLY/compute_force_tally.cpp lammps-20Jun17/src/USER-TALLY/compute_force_tally.cpp
--- lammps-19May17/src/USER-TALLY/compute_force_tally.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/src/USER-TALLY/compute_force_tally.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,8 +44,7 @@
   extscalar = 1;
   peflag = 1;                   // we need Pair::ev_tally() to be run
 
-  did_compute = 0;
-  invoked_peratom = invoked_scalar = -1;
+  did_setup = invoked_peratom = invoked_scalar = -1;
   nmax = -1;
   fatom = NULL;
   vector = new double[size_peratom_cols];
@@ -69,55 +68,50 @@
   else
     force->pair->add_tally_callback(this);
 
-  if (force->pair->single_enable == 0 || force->pair->manybody_flag)
-    error->warning(FLERR,"Compute force/tally used with incompatible pair style");
-
-  if ((comm->me == 0) && (force->bond || force->angle || force->dihedral
-                          || force->improper || force->kspace))
-    error->warning(FLERR,"Compute force/tally only called from pair style");
-
-  did_compute = -1;
+  if (comm->me == 0) {
+    if (force->pair->single_enable == 0 || force->pair->manybody_flag)
+      error->warning(FLERR,"Compute force/tally used with incompatible pair style");
+
+    if (force->bond || force->angle || force->dihedral
+                    || force->improper || force->kspace)
+      error->warning(FLERR,"Compute force/tally only called from pair style");
+  }
+  did_setup = -1;
 }
 
-
 /* ---------------------------------------------------------------------- */
-void ComputeForceTally::pair_tally_callback(int i, int j, int nlocal, int newton,
-                                            double, double, double fpair,
-                                            double dx, double dy, double dz)
+
+void ComputeForceTally::pair_setup_callback(int, int)
 {
   const int ntotal = atom->nlocal + atom->nghost;
-  const int * const mask = atom->mask;
 
-  // do setup work that needs to be done only once per timestep
+  // grow per-atom storage, if needed
 
-  if (did_compute != update->ntimestep) {
-    did_compute = update->ntimestep;
+  if (atom->nmax > nmax) {
+    memory->destroy(fatom);
+    nmax = atom->nmax;
+    memory->create(fatom,nmax,size_peratom_cols,"force/tally:fatom");
+    array_atom = fatom;
+  }
 
-    // grow local force array if necessary
-    // needs to be atom->nmax in length
+  // clear storage
 
-    if (atom->nmax > nmax) {
-      memory->destroy(fatom);
-      nmax = atom->nmax;
-      memory->create(fatom,nmax,size_peratom_cols,"force/tally:fatom");
-      array_atom = fatom;
-    }
+  for (int i=0; i < ntotal; ++i)
+    for (int j=0; j < size_peratom_cols; ++j)
+      fatom[i][j] = 0.0;
 
-    // clear storage as needed
+  for (int i=0; i < size_peratom_cols; ++i)
+    vector[i] = ftotal[i] = 0.0;
 
-    if (newton) {
-      for (int i=0; i < ntotal; ++i)
-        for (int j=0; j < size_peratom_cols; ++j)
-          fatom[i][j] = 0.0;
-    } else {
-      for (int i=0; i < atom->nlocal; ++i)
-        for (int j=0; j < size_peratom_cols; ++j)
-          fatom[i][j] = 0.0;
-    }
+  did_setup = update->ntimestep;
+}
 
-    for (int i=0; i < size_peratom_cols; ++i)
-      vector[i] = ftotal[i] = 0.0;
-  }
+/* ---------------------------------------------------------------------- */
+void ComputeForceTally::pair_tally_callback(int i, int j, int nlocal, int newton,
+                                            double, double, double fpair,
+                                            double dx, double dy, double dz)
+{
+  const int * const mask = atom->mask;
 
   if ( ((mask[i] & groupbit) && (mask[j] & groupbit2))
        || ((mask[i] & groupbit2) && (mask[j] & groupbit)) ) {
@@ -181,7 +175,8 @@
 double ComputeForceTally::compute_scalar()
 {
   invoked_scalar = update->ntimestep;
-  if ((did_compute != invoked_scalar) || (update->eflag_global != invoked_scalar))
+  if ((did_setup != invoked_scalar)
+      || (update->eflag_global != invoked_scalar))
     error->all(FLERR,"Energy was not tallied on needed timestep");
 
   // sum accumulated forces across procs
@@ -197,7 +192,8 @@
 void ComputeForceTally::compute_peratom()
 {
   invoked_peratom = update->ntimestep;
-  if ((did_compute != invoked_peratom) || (update->eflag_global != invoked_peratom))
+  if ((did_setup != invoked_peratom)
+      || (update->eflag_global != invoked_peratom))
     error->all(FLERR,"Energy was not tallied on needed timestep");
 
   // collect contributions from ghost atoms
@@ -205,6 +201,7 @@
   if (force->newton_pair) {
     comm->reverse_comm_compute(this);
 
+    // clear out ghost atom data after it has been collected to local atoms
     const int nall = atom->nlocal + atom->nghost;
     for (int i = atom->nlocal; i < nall; ++i)
       for (int j = 0; j < size_peratom_cols; ++j)
diff -Naur lammps-19May17/src/USER-TALLY/compute_force_tally.h lammps-20Jun17/src/USER-TALLY/compute_force_tally.h
--- lammps-19May17/src/USER-TALLY/compute_force_tally.h	2015-10-30 14:04:06.000000000 -0600
+++ lammps-20Jun17/src/USER-TALLY/compute_force_tally.h	2017-06-15 09:50:15.051966000 -0600
@@ -39,12 +39,12 @@
   void unpack_reverse_comm(int, int *, double *);
   double memory_usage();
 
+  void pair_setup_callback(int, int);
   void pair_tally_callback(int, int, int, int,
                            double, double, double,
                            double, double, double);
-
  private:
-  bigint did_compute;
+  bigint did_setup;
   int nmax,igroup2,groupbit2;
   double **fatom;
   double ftotal[3];
diff -Naur lammps-19May17/src/USER-TALLY/compute_heat_flux_tally.cpp lammps-20Jun17/src/USER-TALLY/compute_heat_flux_tally.cpp
--- lammps-19May17/src/USER-TALLY/compute_heat_flux_tally.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/src/USER-TALLY/compute_heat_flux_tally.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -43,12 +43,13 @@
   size_vector = 6;
   peflag = 1;                   // we need Pair::ev_tally() to be run
 
-  did_compute = 0;
+  did_setup = 0;
   invoked_peratom = invoked_scalar = -1;
   nmax = -1;
   stress = NULL;
   eatom = NULL;
   vector = new double[size_vector];
+  heatj = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */
@@ -56,6 +57,9 @@
 ComputeHeatFluxTally::~ComputeHeatFluxTally()
 {
   if (force && force->pair) force->pair->del_tally_callback(this);
+  memory->destroy(stress);
+  memory->destroy(eatom);
+  delete[] heatj;
   delete[] vector;
 }
 
@@ -68,70 +72,56 @@
   else
     force->pair->add_tally_callback(this);
 
-  if (force->pair->single_enable == 0 || force->pair->manybody_flag)
-    error->warning(FLERR,"Compute heat/flux/tally used with incompatible pair style");
+  if (comm->me == 0) {
+    if (force->pair->single_enable == 0 || force->pair->manybody_flag)
+      error->warning(FLERR,"Compute heat/flux/tally used with incompatible pair style");
 
-  if ((comm->me == 0) && (force->bond || force->angle || force->dihedral
-                          || force->improper || force->kspace))
-    error->warning(FLERR,"Compute heat/flux/tally only called from pair style");
-
-  did_compute = -1;
+    if (force->bond || force->angle || force->dihedral
+                    || force->improper || force->kspace)
+      error->warning(FLERR,"Compute heat/flux/tally only called from pair style");
+  }
+  did_setup = -1;
 }
 
-
 /* ---------------------------------------------------------------------- */
-void ComputeHeatFluxTally::pair_tally_callback(int i, int j, int nlocal, int newton,
-                                             double evdwl, double ecoul, double fpair,
-                                             double dx, double dy, double dz)
+void ComputeHeatFluxTally::pair_setup_callback(int, int)
 {
   const int ntotal = atom->nlocal + atom->nghost;
-  const int * const mask = atom->mask;
 
-  // do setup work that needs to be done only once per timestep
+  // grow per-atom storage, if needed
 
-  if (did_compute != update->ntimestep) {
-    did_compute = update->ntimestep;
+  if (atom->nmax > nmax) {
+    memory->destroy(stress);
+    memory->destroy(eatom);
+    nmax = atom->nmax;
+    memory->create(stress,nmax,6,"heat/flux/tally:stress");
+    memory->create(eatom,nmax,"heat/flux/tally:eatom");
+  }
 
-    // grow local stress and eatom arrays if necessary
-    // needs to be atom->nmax in length
+  // clear storage
 
-    if (atom->nmax > nmax) {
-      memory->destroy(stress);
-      nmax = atom->nmax;
-      memory->create(stress,nmax,6,"heat/flux/tally:stress");
-
-      memory->destroy(eatom);
-      nmax = atom->nmax;
-      memory->create(eatom,nmax,"heat/flux/tally:eatom");
-    }
+  for (int i=0; i < ntotal; ++i) {
+    eatom[i] = 0.0;
+    stress[i][0] = 0.0;
+    stress[i][1] = 0.0;
+    stress[i][2] = 0.0;
+    stress[i][3] = 0.0;
+    stress[i][4] = 0.0;
+    stress[i][5] = 0.0;
+  }
 
-    // clear storage as needed
+  for (int i=0; i < size_vector; ++i)
+    vector[i] = heatj[i] = 0.0;
 
-    if (newton) {
-      for (int i=0; i < ntotal; ++i) {
-        eatom[i] = 0.0;
-        stress[i][0] = 0.0;
-        stress[i][1] = 0.0;
-        stress[i][2] = 0.0;
-        stress[i][3] = 0.0;
-        stress[i][4] = 0.0;
-        stress[i][5] = 0.0;
-      }
-    } else {
-      for (int i=0; i < atom->nlocal; ++i) {
-        eatom[i] = 0.0;
-        stress[i][0] = 0.0;
-        stress[i][1] = 0.0;
-        stress[i][2] = 0.0;
-        stress[i][3] = 0.0;
-        stress[i][4] = 0.0;
-        stress[i][5] = 0.0;
-      }
-    }
+  did_setup = update->ntimestep;
+}
 
-    for (int i=0; i < size_vector; ++i)
-      vector[i] = heatj[i] = 0.0;
-  }
+/* ---------------------------------------------------------------------- */
+void ComputeHeatFluxTally::pair_tally_callback(int i, int j, int nlocal, int newton,
+                                             double evdwl, double ecoul, double fpair,
+                                             double dx, double dy, double dz)
+{
+  const int * const mask = atom->mask;
 
   if ( ((mask[i] & groupbit) && (mask[j] & groupbit2))
        || ((mask[i] & groupbit2) && (mask[j] & groupbit)) ) {
@@ -210,7 +200,7 @@
 void ComputeHeatFluxTally::compute_vector()
 {
   invoked_vector = update->ntimestep;
-  if ((did_compute != invoked_vector) || (update->eflag_global != invoked_vector))
+  if ((did_setup != invoked_vector) || (update->eflag_global != invoked_vector))
     error->all(FLERR,"Energy was not tallied on needed timestep");
 
   // collect contributions from ghost atoms
@@ -243,6 +233,7 @@
   const double pfactor = 0.5 * force->mvv2e;
   double **v = atom->v;
   double *mass = atom->mass;
+  double *rmass = atom->rmass;
   int *type = atom->type;
 
   double jc[3] = {0.0,0.0,0.0};
@@ -250,17 +241,21 @@
 
   for (int i = 0; i < nlocal; i++) {
     if (mask[i] & groupbit) {
-      double ke_i = pfactor * mass[type[i]] *
-                  (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
-      jc[0] += (ke_i + eatom[i]) * v[i][0];
-      jc[1] += (ke_i + eatom[i]) * v[i][1];
-      jc[2] += (ke_i + eatom[i]) * v[i][2];
-      jv[0] += stress[i][0]*v[i][0] + stress[i][3]*v[i][1] +
-                stress[i][4]*v[i][2];
-      jv[1] += stress[i][3]*v[i][0] + stress[i][1]*v[i][1] +
-                stress[i][5]*v[i][2];
-      jv[2] += stress[i][4]*v[i][0] + stress[i][5]*v[i][1] +
-                stress[i][2]*v[i][2];
+      const double * const vi = v[i];
+      const double * const si = stress[i];
+      double ke_i;
+
+      if (rmass) ke_i = pfactor * rmass[i];
+      else ke_i *= pfactor * mass[type[i]];
+      ke_i *= (vi[0]*vi[0] + vi[1]*vi[1] + vi[2]*vi[2]);
+      ke_i += eatom[i];
+
+      jc[0] += ke_i*vi[0];
+      jc[1] += ke_i*vi[1];
+      jc[2] += ke_i*vi[2];
+      jv[0] += si[0]*vi[0] + si[3]*vi[1] + si[4]*vi[2];
+      jv[1] += si[3]*vi[0] + si[1]*vi[1] + si[5]*vi[2];
+      jv[2] += si[4]*vi[0] + si[5]*vi[1] + si[2]*vi[2];
     }
   }
 
diff -Naur lammps-19May17/src/USER-TALLY/compute_heat_flux_tally.h lammps-20Jun17/src/USER-TALLY/compute_heat_flux_tally.h
--- lammps-19May17/src/USER-TALLY/compute_heat_flux_tally.h	2015-10-30 14:04:06.000000000 -0600
+++ lammps-20Jun17/src/USER-TALLY/compute_heat_flux_tally.h	2017-06-15 09:50:15.051966000 -0600
@@ -38,15 +38,16 @@
   void unpack_reverse_comm(int, int *, double *);
   double memory_usage();
 
+  void pair_setup_callback(int, int);
   void pair_tally_callback(int, int, int, int,
                            double, double, double,
                            double, double, double);
 
  private:
-  bigint did_compute;
+  bigint did_setup;
   int nmax,igroup2,groupbit2;
   double **stress,*eatom;
-  double heatj[6];
+  double *heatj;
 };
 
 }
diff -Naur lammps-19May17/src/USER-TALLY/compute_pe_mol_tally.cpp lammps-20Jun17/src/USER-TALLY/compute_pe_mol_tally.cpp
--- lammps-19May17/src/USER-TALLY/compute_pe_mol_tally.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/src/USER-TALLY/compute_pe_mol_tally.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -42,7 +42,7 @@
   extvector = 1;
   peflag = 1;                   // we need Pair::ev_tally() to be run
 
-  did_compute = invoked_vector = -1;
+  did_setup = invoked_vector = -1;
   vector = new double[size_vector];
 }
 
@@ -66,17 +66,25 @@
   if (atom->molecule_flag == 0)
     error->all(FLERR,"Compute pe/mol/tally requires molecule IDs");
 
-  if (force->pair->single_enable == 0 || force->pair->manybody_flag)
-    error->warning(FLERR,"Compute pe/mol/tally used with incompatible pair style");
+  if (comm->me == 0) {
+    if (force->pair->single_enable == 0 || force->pair->manybody_flag)
+      error->warning(FLERR,"Compute pe/mol/tally used with incompatible pair style");
+
+    if (force->bond || force->angle || force->dihedral
+                    || force->improper || force->kspace)
+      error->warning(FLERR,"Compute pe/mol/tally only called from pair style");
+  }
+  did_setup = -1;
+}
 
-  if ((comm->me == 0) && (force->bond || force->angle || force->dihedral
-                          || force->improper || force->kspace))
-    error->warning(FLERR,"Compute pe/mol/tally only called from pair style");
+/* ---------------------------------------------------------------------- */
 
-  did_compute = -1;
+void ComputePEMolTally::pair_setup_callback(int, int)
+{
+  etotal[0] = etotal[1] = etotal[2] = etotal[3] = 0.0;
+  did_setup = update->ntimestep;
 }
 
-
 /* ---------------------------------------------------------------------- */
 void ComputePEMolTally::pair_tally_callback(int i, int j, int nlocal, int newton,
                                          double evdwl, double ecoul, double,
@@ -85,14 +93,6 @@
   const int * const mask = atom->mask;
   const tagint * const molid = atom->molecule;
 
-  // do setup work that needs to be done only once per timestep
-
-  if (did_compute != update->ntimestep) {
-    did_compute = update->ntimestep;
-
-    etotal[0] = etotal[1] = etotal[2] = etotal[3] = 0.0;
-  }
-
   if ( ((mask[i] & groupbit) && (mask[j] & groupbit2))
      || ((mask[i] & groupbit2) && (mask[j] & groupbit)) ){
 
@@ -119,7 +119,7 @@
 void ComputePEMolTally::compute_vector()
 {
   invoked_vector = update->ntimestep;
-  if ((did_compute != invoked_vector) || (update->eflag_global != invoked_vector))
+  if ((did_setup != invoked_vector) || (update->eflag_global != invoked_vector))
     error->all(FLERR,"Energy was not tallied on needed timestep");
 
   // sum accumulated energies across procs
diff -Naur lammps-19May17/src/USER-TALLY/compute_pe_mol_tally.h lammps-20Jun17/src/USER-TALLY/compute_pe_mol_tally.h
--- lammps-19May17/src/USER-TALLY/compute_pe_mol_tally.h	2016-03-22 07:44:36.000000000 -0600
+++ lammps-20Jun17/src/USER-TALLY/compute_pe_mol_tally.h	2017-06-15 09:50:15.051966000 -0600
@@ -33,12 +33,13 @@
   void init();
   void compute_vector();
 
+  void pair_setup_callback(int, int);
   void pair_tally_callback(int, int, int, int,
                            double, double, double,
                            double, double, double);
 
  private:
-  bigint did_compute;
+  bigint did_setup;
   int igroup2,groupbit2;
   double etotal[4];
 };
diff -Naur lammps-19May17/src/USER-TALLY/compute_pe_tally.cpp lammps-20Jun17/src/USER-TALLY/compute_pe_tally.cpp
--- lammps-19May17/src/USER-TALLY/compute_pe_tally.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/src/USER-TALLY/compute_pe_tally.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,7 +44,7 @@
   extscalar = 1;
   peflag = 1;                   // we need Pair::ev_tally() to be run
 
-  did_compute = invoked_peratom = invoked_scalar = -1;
+  did_setup = invoked_peratom = invoked_scalar = -1;
   nmax = -1;
   eatom = NULL;
   vector = new double[size_peratom_cols];
@@ -68,55 +68,51 @@
   else
     force->pair->add_tally_callback(this);
 
-  if (force->pair->single_enable == 0 || force->pair->manybody_flag)
-    error->warning(FLERR,"Compute pe/tally used with incompatible pair style");
-
-  if ((comm->me == 0) && (force->bond || force->angle || force->dihedral
-                          || force->improper || force->kspace))
-    error->warning(FLERR,"Compute pe/tally only called from pair style");
-
-  did_compute = -1;
+  if (comm->me == 0) {
+    if (force->pair->single_enable == 0 || force->pair->manybody_flag)
+      error->warning(FLERR,"Compute pe/tally used with incompatible pair style");
+
+    if (force->bond || force->angle || force->dihedral
+                    || force->improper || force->kspace)
+      error->warning(FLERR,"Compute pe/tally only called from pair style");
+  }
+  did_setup = -1;
 }
 
-
 /* ---------------------------------------------------------------------- */
-void ComputePETally::pair_tally_callback(int i, int j, int nlocal, int newton,
-                                         double evdwl, double ecoul, double,
-                                         double, double, double)
+
+void ComputePETally::pair_setup_callback(int, int)
 {
   const int ntotal = atom->nlocal + atom->nghost;
-  const int * const mask = atom->mask;
 
-  // do setup work that needs to be done only once per timestep
+  // grow per-atom storage, if needed
 
-  if (did_compute != update->ntimestep) {
-    did_compute = update->ntimestep;
+  if (atom->nmax > nmax) {
+    memory->destroy(eatom);
+    nmax = atom->nmax;
+    memory->create(eatom,nmax,size_peratom_cols,"pe/tally:eatom");
+    array_atom = eatom;
+  }
 
-    // grow local eatom array if necessary
-    // needs to be atom->nmax in length
+  // clear storage
 
-    if (atom->nmax > nmax) {
-      memory->destroy(eatom);
-      nmax = atom->nmax;
-      memory->create(eatom,nmax,size_peratom_cols,"pe/tally:eatom");
-      array_atom = eatom;
-    }
+  for (int i=0; i < ntotal; ++i)
+    eatom[i][0] = eatom[i][1] = 0.0;
 
-    // clear storage as needed
+  vector[0] = etotal[0] = vector[1] = etotal[1] = 0.0;
 
-    if (newton) {
-      for (int i=0; i < ntotal; ++i)
-        eatom[i][0] = eatom[i][1] = 0.0;
-    } else {
-      for (int i=0; i < atom->nlocal; ++i)
-        eatom[i][0] = eatom[i][1] = 0.0;
-    }
+  did_setup = update->ntimestep;
+}
 
-    vector[0] = etotal[0] = vector[1] = etotal[1] = 0.0;
-  }
+/* ---------------------------------------------------------------------- */
+void ComputePETally::pair_tally_callback(int i, int j, int nlocal, int newton,
+                                         double evdwl, double ecoul, double,
+                                         double, double, double)
+{
+  const int * const mask = atom->mask;
 
   if ( ((mask[i] & groupbit) && (mask[j] & groupbit2))
-     || ((mask[i] & groupbit2) && (mask[j] & groupbit)) ){
+       || ((mask[i] & groupbit2) && (mask[j] & groupbit)) ) {
 
     evdwl *= 0.5; ecoul *= 0.5;
     if (newton || i < nlocal) {
@@ -164,7 +160,8 @@
 double ComputePETally::compute_scalar()
 {
   invoked_scalar = update->ntimestep;
-  if ((did_compute != invoked_scalar) || (update->eflag_global != invoked_scalar))
+  if ((did_setup != invoked_scalar)
+      || (update->eflag_global != invoked_scalar))
     error->all(FLERR,"Energy was not tallied on needed timestep");
 
   // sum accumulated energies across procs
@@ -180,13 +177,16 @@
 void ComputePETally::compute_peratom()
 {
   invoked_peratom = update->ntimestep;
-  if ((did_compute != invoked_peratom) || (update->eflag_global != invoked_peratom))
+  if ((did_setup != invoked_peratom)
+      || (update->eflag_global != invoked_peratom))
     error->all(FLERR,"Energy was not tallied on needed timestep");
 
   // collect contributions from ghost atoms
 
   if (force->newton_pair) {
     comm->reverse_comm_compute(this);
+
+    // clear out ghost atom data after it has been collected to local atoms
     const int nall = atom->nlocal + atom->nghost;
     for (int i = atom->nlocal; i < nall; ++i)
       eatom[i][0] = eatom[i][1] = 0.0;
diff -Naur lammps-19May17/src/USER-TALLY/compute_pe_tally.h lammps-20Jun17/src/USER-TALLY/compute_pe_tally.h
--- lammps-19May17/src/USER-TALLY/compute_pe_tally.h	2015-10-30 14:04:06.000000000 -0600
+++ lammps-20Jun17/src/USER-TALLY/compute_pe_tally.h	2017-06-15 09:50:15.051966000 -0600
@@ -39,12 +39,13 @@
   void unpack_reverse_comm(int, int *, double *);
   double memory_usage();
 
+  void pair_setup_callback(int, int);
   void pair_tally_callback(int, int, int, int,
                            double, double, double,
                            double, double, double);
 
  private:
-  bigint did_compute;
+  bigint did_setup;
   int nmax,igroup2,groupbit2;
   double **eatom;
   double etotal[2];
diff -Naur lammps-19May17/src/USER-TALLY/compute_stress_tally.cpp lammps-20Jun17/src/USER-TALLY/compute_stress_tally.cpp
--- lammps-19May17/src/USER-TALLY/compute_stress_tally.cpp	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/src/USER-TALLY/compute_stress_tally.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -44,11 +44,11 @@
   extscalar = 0;
   peflag = 1;                   // we need Pair::ev_tally() to be run
 
-  did_compute = 0;
-  invoked_peratom = invoked_scalar = -1;
+  did_setup = invoked_peratom = invoked_scalar = -1;
   nmax = -1;
   stress = NULL;
   vector = new double[size_peratom_cols];
+  virial = new double[size_peratom_cols];
 }
 
 /* ---------------------------------------------------------------------- */
@@ -57,6 +57,7 @@
 {
   if (force && force->pair) force->pair->del_tally_callback(this);
   memory->destroy(stress);
+  delete[] virial;
   delete[] vector;
 }
 
@@ -69,55 +70,50 @@
   else
     force->pair->add_tally_callback(this);
 
-  if (force->pair->single_enable == 0 || force->pair->manybody_flag)
-    error->warning(FLERR,"Compute stress/tally used with incompatible pair style");
+  if (comm->me == 0) {
+    if (force->pair->single_enable == 0 || force->pair->manybody_flag)
+      error->warning(FLERR,"Compute stress/tally used with incompatible pair style");
 
-  if ((comm->me == 0) && (force->bond || force->angle || force->dihedral
-                          || force->improper || force->kspace))
-    error->warning(FLERR,"Compute stress/tally only called from pair style");
-
-  did_compute = -1;
+    if (force->bond || force->angle || force->dihedral
+                    || force->improper || force->kspace)
+      error->warning(FLERR,"Compute stress/tally only called from pair style");
+  }
+  did_setup = -1;
 }
 
-
 /* ---------------------------------------------------------------------- */
-void ComputeStressTally::pair_tally_callback(int i, int j, int nlocal, int newton,
-                                             double, double, double fpair,
-                                             double dx, double dy, double dz)
+
+void ComputeStressTally::pair_setup_callback(int, int)
 {
   const int ntotal = atom->nlocal + atom->nghost;
-  const int * const mask = atom->mask;
 
-  // do setup work that needs to be done only once per timestep
+  // grow per-atom storage, if needed
 
-  if (did_compute != update->ntimestep) {
-    did_compute = update->ntimestep;
+  if (atom->nmax > nmax) {
+    memory->destroy(stress);
+    nmax = atom->nmax;
+    memory->create(stress,nmax,size_peratom_cols,"stress/tally:stress");
+    array_atom = stress;
+  }
 
-    // grow local stress array if necessary
-    // needs to be atom->nmax in length
+  // clear storage
 
-    if (atom->nmax > nmax) {
-      memory->destroy(stress);
-      nmax = atom->nmax;
-      memory->create(stress,nmax,size_peratom_cols,"stress/tally:stress");
-      array_atom = stress;
-    }
+  for (int i=0; i < ntotal; ++i)
+    for (int j=0; j < size_peratom_cols; ++j)
+      stress[i][j] = 0.0;
 
-    // clear storage as needed
+  for (int i=0; i < size_peratom_cols; ++i)
+    vector[i] = virial[i] = 0.0;
 
-    if (newton) {
-      for (int i=0; i < ntotal; ++i)
-        for (int j=0; j < size_peratom_cols; ++j)
-          stress[i][j] = 0.0;
-    } else {
-      for (int i=0; i < atom->nlocal; ++i)
-        for (int j=0; j < size_peratom_cols; ++j)
-          stress[i][j] = 0.0;
-    }
+  did_setup = update->ntimestep;
+}
 
-    for (int i=0; i < size_peratom_cols; ++i)
-      vector[i] = virial[i] = 0.0;
-  }
+/* ---------------------------------------------------------------------- */
+void ComputeStressTally::pair_tally_callback(int i, int j, int nlocal, int newton,
+                                             double, double, double fpair,
+                                             double dx, double dy, double dz)
+{
+  const int * const mask = atom->mask;
 
   if ( ((mask[i] & groupbit) && (mask[j] & groupbit2))
        || ((mask[i] & groupbit2) && (mask[j] & groupbit)) ) {
@@ -191,7 +187,8 @@
 double ComputeStressTally::compute_scalar()
 {
   invoked_scalar = update->ntimestep;
-  if ((did_compute != invoked_scalar) || (update->eflag_global != invoked_scalar))
+  if ((did_setup != invoked_scalar)
+      || (update->eflag_global != invoked_scalar))
     error->all(FLERR,"Energy was not tallied on needed timestep");
 
   // sum accumulated forces across procs
@@ -211,7 +208,8 @@
 void ComputeStressTally::compute_peratom()
 {
   invoked_peratom = update->ntimestep;
-  if ((did_compute != invoked_peratom) || (update->eflag_global != invoked_peratom))
+  if ((did_setup != invoked_peratom)
+      || (update->eflag_global != invoked_peratom))
     error->all(FLERR,"Energy was not tallied on needed timestep");
 
   // collect contributions from ghost atoms
diff -Naur lammps-19May17/src/USER-TALLY/compute_stress_tally.h lammps-20Jun17/src/USER-TALLY/compute_stress_tally.h
--- lammps-19May17/src/USER-TALLY/compute_stress_tally.h	2015-10-30 14:04:06.000000000 -0600
+++ lammps-20Jun17/src/USER-TALLY/compute_stress_tally.h	2017-06-15 09:50:15.051966000 -0600
@@ -39,15 +39,16 @@
   void unpack_reverse_comm(int, int *, double *);
   double memory_usage();
 
+  void pair_setup_callback(int, int);
   void pair_tally_callback(int, int, int, int,
                            double, double, double,
                            double, double, double);
 
  private:
-  bigint did_compute;
+  bigint did_setup;
   int nmax,igroup2,groupbit2;
   double **stress;
-  double virial[6];
+  double *virial;
 };
 
 }
diff -Naur lammps-19May17/src/atom.cpp lammps-20Jun17/src/atom.cpp
--- lammps-19May17/src/atom.cpp	2017-03-20 13:35:00.000000000 -0600
+++ lammps-20Jun17/src/atom.cpp	2017-06-16 16:53:02.640552000 -0600
@@ -40,6 +40,10 @@
 #include "memory.h"
 #include "error.h"
 
+#ifdef LMP_USER_INTEL
+#include "neigh_request.h"
+#endif
+
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -1882,6 +1886,53 @@
   bininvy = nbiny / (bboxhi[1]-bboxlo[1]);
   bininvz = nbinz / (bboxhi[2]-bboxlo[2]);
 
+  #ifdef LMP_USER_INTEL
+  int intel_neigh = 0;
+  if (neighbor->nrequest) {
+    if (neighbor->requests[0]->intel) intel_neigh = 1;
+  } else if (neighbor->old_nrequest)
+    if (neighbor->old_requests[0]->intel) intel_neigh = 1;
+  if (intel_neigh && userbinsize == 0.0) {
+    if (neighbor->binsizeflag) bininv = 1.0/neighbor->binsize_user;
+
+    double nx_low = neighbor->bboxlo[0];
+    double ny_low = neighbor->bboxlo[1];
+    double nz_low = neighbor->bboxlo[2];
+    double nxbbox = neighbor->bboxhi[0] - nx_low;
+    double nybbox = neighbor->bboxhi[1] - ny_low;
+    double nzbbox = neighbor->bboxhi[2] - nz_low;
+    int nnbinx = static_cast<int> (nxbbox * bininv);
+    int nnbiny = static_cast<int> (nybbox * bininv);
+    int nnbinz = static_cast<int> (nzbbox * bininv);
+    if (domain->dimension == 2) nnbinz = 1;
+
+    if (nnbinx == 0) nnbinx = 1;
+    if (nnbiny == 0) nnbiny = 1;
+    if (nnbinz == 0) nnbinz = 1;
+
+    double binsizex = nxbbox/nnbinx;
+    double binsizey = nybbox/nnbiny;
+    double binsizez = nzbbox/nnbinz;
+
+    bininvx = 1.0 / binsizex;
+    bininvy = 1.0 / binsizey;
+    bininvz = 1.0 / binsizez;
+
+    int lxo = (bboxlo[0] - nx_low) * bininvx;
+    int lyo = (bboxlo[1] - ny_low) * bininvy;
+    int lzo = (bboxlo[2] - nz_low) * bininvz;
+    bboxlo[0] = nx_low + static_cast<double>(lxo) / bininvx;
+    bboxlo[1] = ny_low + static_cast<double>(lyo) / bininvy;
+    bboxlo[2] = nz_low + static_cast<double>(lzo) / bininvz;
+    nbinx = static_cast<int>((bboxhi[0] - bboxlo[0]) * bininvx) + 1;
+    nbiny = static_cast<int>((bboxhi[1] - bboxlo[1]) * bininvy) + 1;
+    nbinz = static_cast<int>((bboxhi[2] - bboxlo[2]) * bininvz) + 1;
+    bboxhi[0] = bboxlo[0] + static_cast<double>(nbinx) / bininvx;
+    bboxhi[1] = bboxlo[1] + static_cast<double>(nbiny) / bininvy;
+    bboxhi[2] = bboxlo[2] + static_cast<double>(nbinz) / bininvz;
+  }
+  #endif
+
   if (1.0*nbinx*nbiny*nbinz > INT_MAX)
     error->one(FLERR,"Too many atom sorting bins");
 
diff -Naur lammps-19May17/src/change_box.cpp lammps-20Jun17/src/change_box.cpp
--- lammps-19May17/src/change_box.cpp	2015-10-30 14:04:06.000000000 -0600
+++ lammps-20Jun17/src/change_box.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -316,6 +316,9 @@
 
     } else if (ops[m].style == REMAP) {
 
+      if (modify->check_rigid_group_overlap(groupbit))
+        error->warning(FLERR,"Attempting to remap atoms in rigid bodies");
+
       // convert atoms to lamda coords, using last box state
       // convert atoms back to box coords, using current box state
       // save current box state
diff -Naur lammps-19May17/src/comm.cpp lammps-20Jun17/src/comm.cpp
--- lammps-19May17/src/comm.cpp	2017-03-22 11:18:20.000000000 -0600
+++ lammps-20Jun17/src/comm.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -678,10 +678,12 @@
      using original inbuf, which may have been updated
    for non-NULL outbuf, final updated inbuf is copied to it
      ok to specify outbuf = inbuf
+   the ptr argument is a pointer to the instance of calling class
 ------------------------------------------------------------------------- */
 
 void Comm::ring(int n, int nper, void *inbuf, int messtag,
-                void (*callback)(int, char *), void *outbuf, int self)
+                void (*callback)(int, char *, void *),
+                void *outbuf, void *ptr, int self)
 {
   MPI_Request request;
   MPI_Status status;
@@ -712,7 +714,7 @@
       MPI_Get_count(&status,MPI_CHAR,&nbytes);
       memcpy(buf,bufcopy,nbytes);
     }
-    if (self || loop < nprocs-1) callback(nbytes/nper,buf);
+    if (self || loop < nprocs-1) callback(nbytes/nper,buf,ptr);
   }
 
   if (outbuf) memcpy(outbuf,buf,nbytes);
diff -Naur lammps-19May17/src/comm.h lammps-20Jun17/src/comm.h
--- lammps-19May17/src/comm.h	2016-06-17 11:39:55.000000000 -0600
+++ lammps-20Jun17/src/comm.h	2017-06-15 11:13:46.229555000 -0600
@@ -105,8 +105,8 @@
 
   // non-virtual functions common to all Comm styles
 
-  void ring(int, int, void *, int, void (*)(int, char *),
-            void *, int self = 1);
+  void ring(int, int, void *, int, void (*)(int, char *, void *),
+            void *, void *, int self = 1);
   int read_lines_from_file(FILE *, int, int, char *);
   int read_lines_from_file_universe(FILE *, int, int, char *);
 
diff -Naur lammps-19May17/src/compute.h lammps-20Jun17/src/compute.h
--- lammps-19May17/src/compute.h	2017-05-18 09:16:05.000000000 -0600
+++ lammps-20Jun17/src/compute.h	2017-06-15 11:13:46.229555000 -0600
@@ -135,6 +135,7 @@
 
   virtual double memory_usage() {return 0.0;}
 
+  virtual void pair_setup_callback(int, int) {}
   virtual void pair_tally_callback(int, int, int, int,
                                    double, double, double,
                                    double, double, double) {}
@@ -152,7 +153,7 @@
   double **vbiasall;           // stored velocity bias for all atoms
   int maxbias;                 // size of vbiasall array
 
-  inline int sbmask(int j) {
+  inline int sbmask(int j) const {
     return j >> SBBITS & 3;
   }
 
diff -Naur lammps-19May17/src/compute_chunk_atom.cpp lammps-20Jun17/src/compute_chunk_atom.cpp
--- lammps-19May17/src/compute_chunk_atom.cpp	2017-03-07 09:56:32.000000000 -0700
+++ lammps-20Jun17/src/compute_chunk_atom.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -49,10 +49,6 @@
 #define IDMAX 1024*1024
 #define INVOKED_PERATOM 8
 
-// allocate space for static class variable
-
-ComputeChunkAtom *ComputeChunkAtom::cptr;
-
 /* ---------------------------------------------------------------------- */
 
 ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
@@ -1088,8 +1084,7 @@
     memory->destroy(listall);
 
   } else {
-    cptr = this;
-    comm->ring(n,sizeof(int),list,1,idring,NULL,0);
+    comm->ring(n,sizeof(int),list,1,idring,NULL,(void *)this,0);
   }
 
   memory->destroy(list);
@@ -1121,8 +1116,9 @@
    hash ends up storing all unique IDs across all procs
 ------------------------------------------------------------------------- */
 
-void ComputeChunkAtom::idring(int n, char *cbuf)
+void ComputeChunkAtom::idring(int n, char *cbuf, void *ptr)
 {
+  ComputeChunkAtom *cptr = (ComputeChunkAtom *)ptr;
   tagint *list = (tagint *) cbuf;
   std::map<tagint,int> *hash = cptr->hash;
   for (int i = 0; i < n; i++) (*hash)[list[i]] = 0;
diff -Naur lammps-19May17/src/compute_chunk_atom.h lammps-20Jun17/src/compute_chunk_atom.h
--- lammps-19May17/src/compute_chunk_atom.h	2017-03-07 09:48:20.000000000 -0700
+++ lammps-20Jun17/src/compute_chunk_atom.h	2017-06-15 11:13:46.229555000 -0600
@@ -107,11 +107,9 @@
   int *exclude;              // 1 if atom is not assigned to any chunk
   std::map<tagint,int> *hash;   // store original chunks IDs before compression
 
-  // static variable for ring communication callback to access class data
-  // callback functions for ring communication
+  // callback function for ring communication
 
-  static ComputeChunkAtom *cptr;
-  static void idring(int, char *);
+  static void idring(int, char *, void *);
 
   void assign_chunk_ids();
   void compress_chunk_ids();
diff -Naur lammps-19May17/src/compute_hexorder_atom.cpp lammps-20Jun17/src/compute_hexorder_atom.cpp
--- lammps-19May17/src/compute_hexorder_atom.cpp	2016-08-29 16:52:03.000000000 -0600
+++ lammps-20Jun17/src/compute_hexorder_atom.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -248,7 +248,7 @@
   double x = delx*rinv;
   double y = dely*rinv;
   std::complex<double> z(x, y);
-  std::complex<double> zn = pow(z, nnn);
+  std::complex<double> zn = pow(z, ndegree);
   u = real(zn);
   v = imag(zn);
 }
@@ -259,9 +259,9 @@
 inline void ComputeHexOrderAtom::calc_qn_trig(double delx, double dely, double &u, double &v) {
   double ntheta;
   if(fabs(delx) <= MY_EPSILON) {
-    if(dely > 0.0) ntheta = nnn * MY_PI / 2.0;
-    else ntheta = nnn * 3.0 * MY_PI / 2.0;
-  } else ntheta = nnn * atan(dely / delx);
+    if(dely > 0.0) ntheta = ndegree * MY_PI / 2.0;
+    else ntheta = ndegree * 3.0 * MY_PI / 2.0;
+  } else ntheta = ndegree * atan(dely / delx);
   u = cos(ntheta);
   v = sin(ntheta);
 }
diff -Naur lammps-19May17/src/compute_orientorder_atom.cpp lammps-20Jun17/src/compute_orientorder_atom.cpp
--- lammps-19May17/src/compute_orientorder_atom.cpp	2017-01-19 08:50:30.000000000 -0700
+++ lammps-20Jun17/src/compute_orientorder_atom.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -102,23 +102,22 @@
         if (qlist[iw] > qmax) qmax = qlist[iw];
       }
       iarg += nqlist;
-      if (strcmp(arg[iarg],"components") == 0) {
-        qlcompflag = 1;
-        if (iarg+2 > narg)
-          error->all(FLERR,"Illegal compute orientorder/atom command");
-        qlcomp = force->numeric(FLERR,arg[iarg+1]);
-        if (qlcomp <= 0)
-          error->all(FLERR,"Illegal compute orientorder/atom command");
-        iqlcomp = -1;
-        for (int iw = 0; iw < nqlist; iw++)
-          if (qlcomp == qlist[iw]) {
-            iqlcomp = iw;
-            break;
-          }
-        if (iqlcomp < 0)
-          error->all(FLERR,"Illegal compute orientorder/atom command");
-        iarg += 2;
-      }
+    } else if (strcmp(arg[iarg],"components") == 0) {
+      qlcompflag = 1;
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute orientorder/atom command");
+      qlcomp = force->numeric(FLERR,arg[iarg+1]);
+      if (qlcomp <= 0)
+        error->all(FLERR,"Illegal compute orientorder/atom command");
+      iqlcomp = -1;
+      for (int iw = 0; iw < nqlist; iw++)
+        if (qlcomp == qlist[iw]) {
+          iqlcomp = iw;
+          break;
+        }
+      if (iqlcomp < 0)
+        error->all(FLERR,"Illegal compute orientorder/atom command");
+      iarg += 2;
     } else if (strcmp(arg[iarg],"cutoff") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute orientorder/atom command");
diff -Naur lammps-19May17/src/create_bonds.h lammps-20Jun17/src/create_bonds.h
--- lammps-19May17/src/create_bonds.h	2015-03-23 17:30:50.000000000 -0600
+++ lammps-20Jun17/src/create_bonds.h	2017-06-15 11:13:46.229555000 -0600
@@ -30,7 +30,7 @@
   void command(int, char **);
 
  private:
-  inline int sbmask(int j) {
+  inline int sbmask(int j) const {
     return j >> SBBITS & 3;
   }
 };
diff -Naur lammps-19May17/src/delete_atoms.cpp lammps-20Jun17/src/delete_atoms.cpp
--- lammps-19May17/src/delete_atoms.cpp	2016-10-25 13:26:35.000000000 -0600
+++ lammps-20Jun17/src/delete_atoms.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -33,10 +33,6 @@
 
 using namespace LAMMPS_NS;
 
-// allocate space for static class variable
-
-DeleteAtoms *DeleteAtoms::cptr;
-
 /* ---------------------------------------------------------------------- */
 
 DeleteAtoms::DeleteAtoms(LAMMPS *lmp) : Pointers(lmp) {}
@@ -69,6 +65,15 @@
   else if (strcmp(arg[0],"porosity") == 0) delete_porosity(narg,arg);
   else error->all(FLERR,"Illegal delete_atoms command");
 
+  if (allflag) {
+    int igroup = group->find("all");
+    if ((igroup >= 0) && modify->check_rigid_group_overlap(group->bitmask[igroup]))
+      error->warning(FLERR,"Attempting to delete atoms in rigid bodies");
+  } else {
+    if (modify->check_rigid_list_overlap(dlist))
+      error->warning(FLERR,"Attempting to delete atoms in rigid bodies");
+  }
+
   // if allflag = 1, just reset atom->nlocal
   // else delete atoms one by one
 
@@ -89,16 +94,16 @@
     int i = 0;
     while (i < nlocal) {
       if (dlist[i]) {
-	avec->copy(nlocal-1,i,1);
-	dlist[i] = dlist[nlocal-1];
-	nlocal--;
+        avec->copy(nlocal-1,i,1);
+        dlist[i] = dlist[nlocal-1];
+        nlocal--;
       } else i++;
     }
-    
+
     atom->nlocal = nlocal;
     memory->destroy(dlist);
   }
-  
+
   // if non-molecular system and compress flag set,
   // reset atom tags to be contiguous
   // set all atom IDs to 0, call tag_extend()
@@ -201,7 +206,7 @@
     allflag = 1;
     return;
   }
-  
+
   // allocate and initialize deletion list
 
   int nlocal = atom->nlocal;
@@ -464,8 +469,7 @@
   for (int i = 0; i < nlocal; i++)
     if (dlist[i]) list[n++] = tag[i];
 
-  cptr = this;
-  comm->ring(n,sizeof(tagint),list,1,bondring,NULL);
+  comm->ring(n,sizeof(tagint),list,1,bondring,NULL,(void *)this);
 
   delete hash;
   memory->destroy(list);
@@ -503,8 +507,7 @@
   std::map<tagint,int>::iterator pos;
   for (pos = hash->begin(); pos != hash->end(); ++pos) list[n++] = pos->first;
 
-  cptr = this;
-  comm->ring(n,sizeof(tagint),list,1,molring,NULL);
+  comm->ring(n,sizeof(tagint),list,1,molring,NULL,(void *)this);
 
   delete hash;
   memory->destroy(list);
@@ -576,37 +579,38 @@
    callback from comm->ring() in delete_bond()
 ------------------------------------------------------------------------- */
 
-void DeleteAtoms::bondring(int nbuf, char *cbuf)
+void DeleteAtoms::bondring(int nbuf, char *cbuf, void *ptr)
 {
+  DeleteAtoms *daptr = (DeleteAtoms *) ptr;
   tagint *list = (tagint *) cbuf;
-  std::map<tagint,int> *hash = cptr->hash;
+  std::map<tagint,int> *hash = daptr->hash;
 
-  int *num_bond = cptr->atom->num_bond;
-  int *num_angle = cptr->atom->num_angle;
-  int *num_dihedral = cptr->atom->num_dihedral;
-  int *num_improper = cptr->atom->num_improper;
-
-  int **bond_type = cptr->atom->bond_type;
-  tagint **bond_atom = cptr->atom->bond_atom;
-
-  int **angle_type = cptr->atom->angle_type;
-  tagint **angle_atom1 = cptr->atom->angle_atom1;
-  tagint **angle_atom2 = cptr->atom->angle_atom2;
-  tagint **angle_atom3 = cptr->atom->angle_atom3;
-
-  int **dihedral_type = cptr->atom->dihedral_type;
-  tagint **dihedral_atom1 = cptr->atom->dihedral_atom1;
-  tagint **dihedral_atom2 = cptr->atom->dihedral_atom2;
-  tagint **dihedral_atom3 = cptr->atom->dihedral_atom3;
-  tagint **dihedral_atom4 = cptr->atom->dihedral_atom4;
-
-  int **improper_type = cptr->atom->improper_type;
-  tagint **improper_atom1 = cptr->atom->improper_atom1;
-  tagint **improper_atom2 = cptr->atom->improper_atom2;
-  tagint **improper_atom3 = cptr->atom->improper_atom3;
-  tagint **improper_atom4 = cptr->atom->improper_atom4;
+  int *num_bond = daptr->atom->num_bond;
+  int *num_angle = daptr->atom->num_angle;
+  int *num_dihedral = daptr->atom->num_dihedral;
+  int *num_improper = daptr->atom->num_improper;
+
+  int **bond_type = daptr->atom->bond_type;
+  tagint **bond_atom = daptr->atom->bond_atom;
+
+  int **angle_type = daptr->atom->angle_type;
+  tagint **angle_atom1 = daptr->atom->angle_atom1;
+  tagint **angle_atom2 = daptr->atom->angle_atom2;
+  tagint **angle_atom3 = daptr->atom->angle_atom3;
+
+  int **dihedral_type = daptr->atom->dihedral_type;
+  tagint **dihedral_atom1 = daptr->atom->dihedral_atom1;
+  tagint **dihedral_atom2 = daptr->atom->dihedral_atom2;
+  tagint **dihedral_atom3 = daptr->atom->dihedral_atom3;
+  tagint **dihedral_atom4 = daptr->atom->dihedral_atom4;
+
+  int **improper_type = daptr->atom->improper_type;
+  tagint **improper_atom1 = daptr->atom->improper_atom1;
+  tagint **improper_atom2 = daptr->atom->improper_atom2;
+  tagint **improper_atom3 = daptr->atom->improper_atom3;
+  tagint **improper_atom4 = daptr->atom->improper_atom4;
 
-  int nlocal = cptr->atom->nlocal;
+  int nlocal = daptr->atom->nlocal;
 
   // cbuf = list of N deleted atom IDs from other proc, put them in hash
 
@@ -692,13 +696,14 @@
    callback from comm->ring() in delete_molecule()
 ------------------------------------------------------------------------- */
 
-void DeleteAtoms::molring(int n, char *cbuf)
+void DeleteAtoms::molring(int n, char *cbuf, void *ptr)
 {
+  DeleteAtoms *daptr = (DeleteAtoms *)ptr;
   tagint *list = (tagint *) cbuf;
-  int *dlist = cptr->dlist;
-  std::map<tagint,int> *hash = cptr->hash;
-  int nlocal = cptr->atom->nlocal;
-  tagint *molecule = cptr->atom->molecule;
+  int *dlist = daptr->dlist;
+  std::map<tagint,int> *hash = daptr->hash;
+  int nlocal = daptr->atom->nlocal;
+  tagint *molecule = daptr->atom->molecule;
 
   // cbuf = list of N molecule IDs from other proc, put them in hash
 
diff -Naur lammps-19May17/src/delete_atoms.h lammps-20Jun17/src/delete_atoms.h
--- lammps-19May17/src/delete_atoms.h	2016-10-25 13:26:35.000000000 -0600
+++ lammps-20Jun17/src/delete_atoms.h	2017-06-15 11:13:46.229555000 -0600
@@ -45,16 +45,14 @@
   void recount_topology();
   void options(int, char **);
 
-  inline int sbmask(int j) {
+  inline int sbmask(int j) const {
     return j >> SBBITS & 3;
   }
 
-  // static variable for ring communication callback to access class data
   // callback functions for ring communication
 
-  static DeleteAtoms *cptr;
-  static void bondring(int, char *);
-  static void molring(int, char *);
+  static void bondring(int, char *, void *);
+  static void molring(int, char *, void *);
 };
 
 }
diff -Naur lammps-19May17/src/displace_atoms.cpp lammps-20Jun17/src/displace_atoms.cpp
--- lammps-19May17/src/displace_atoms.cpp	2016-01-27 13:33:55.000000000 -0700
+++ lammps-20Jun17/src/displace_atoms.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -75,6 +75,9 @@
   if (igroup == -1) error->all(FLERR,"Could not find displace_atoms group ID");
   groupbit = group->bitmask[igroup];
 
+  if (modify->check_rigid_group_overlap(groupbit))
+    error->warning(FLERR,"Attempting to displace atoms in rigid bodies");
+
   int style = -1;
   if (strcmp(arg[1],"move") == 0) style = MOVE;
   else if (strcmp(arg[1],"ramp") == 0) style = RAMP;
@@ -271,9 +274,15 @@
     int *body = atom->body;
     int *mask = atom->mask;
     int nlocal = atom->nlocal;
+    imageint *image = atom->image;
 
     for (i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
+        // unwrap coordinate and reset image flags accordingly
+        domain->unmap(x[i],image[i]);
+        image[i] = ((imageint) IMGMAX << IMG2BITS) |
+          ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+
         d[0] = x[i][0] - point[0];
         d[1] = x[i][1] - point[1];
         d[2] = x[i][2] - point[2];
diff -Naur lammps-19May17/src/domain.cpp lammps-20Jun17/src/domain.cpp
--- lammps-19May17/src/domain.cpp	2017-05-04 11:04:11.000000000 -0600
+++ lammps-20Jun17/src/domain.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -60,6 +60,7 @@
 Domain::Domain(LAMMPS *lmp) : Pointers(lmp)
 {
   box_exist = 0;
+  box_change = 0;
 
   dimension = 3;
   nonperiodic = 0;
@@ -1697,6 +1698,7 @@
 void Domain::set_lattice(int narg, char **arg)
 {
   if (lattice) delete lattice;
+  lattice = NULL;
   lattice = new Lattice(lmp,narg,arg);
 }
 
diff -Naur lammps-19May17/src/dump.cpp lammps-20Jun17/src/dump.cpp
--- lammps-19May17/src/dump.cpp	2016-11-22 13:18:28.000000000 -0700
+++ lammps-20Jun17/src/dump.cpp	2017-06-20 07:56:04.465754000 -0600
@@ -30,9 +30,12 @@
 
 using namespace LAMMPS_NS;
 
+#if defined(LMP_QSORT)
 // allocate space for static class variable
-
 Dump *Dump::dumpptr;
+#else
+#include "mergesort.h"
+#endif
 
 #define BIG 1.0e20
 #define EPSILON 1.0e-6
@@ -82,7 +85,7 @@
   buffer_flag = 0;
   padflag = 0;
   pbcflag = 0;
-  
+
   maxbuf = maxids = maxsort = maxproc = 0;
   buf = bufsort = NULL;
   ids = idsort = NULL;
@@ -168,13 +171,13 @@
   delete irregular;
 
   memory->destroy(sbuf);
-  
+
   if (pbcflag) {
     memory->destroy(xpbc);
     memory->destroy(vpbc);
     memory->destroy(imagepbc);
   }
-  
+
   if (multiproc) MPI_Comm_free(&clustercomm);
 
   // XTC style sets fp to NULL since it closes file in its destructor
@@ -275,7 +278,7 @@
   }
 
   // preallocation for PBC copies if requested
-  
+
   if (pbcflag && atom->nlocal > maxpbc) pbc_allocate();
 }
 
@@ -388,7 +391,7 @@
     atom->image = imagepbc;
     domain->pbc();
   }
-  
+
   // pack my data into buf
   // if sorting on IDs also request ID list from pack()
   // sort buf as needed
@@ -689,6 +692,7 @@
         index[idsort[i]-idlo] = i;
   }
 
+#if defined(LMP_QSORT)
   if (!reorderflag) {
     dumpptr = this;
     for (i = 0; i < nme; i++) index[i] = i;
@@ -696,6 +700,14 @@
     else if (sortorder == ASCEND) qsort(index,nme,sizeof(int),bufcompare);
     else qsort(index,nme,sizeof(int),bufcompare_reverse);
   }
+#else
+  if (!reorderflag) {
+    for (i = 0; i < nme; i++) index[i] = i;
+    if (sortcol == 0) merge_sort(index,nme,(void *)this,idcompare);
+    else if (sortorder == ASCEND) merge_sort(index,nme,(void *)this,bufcompare);
+    else merge_sort(index,nme,(void *)this,bufcompare_reverse);
+  }
+#endif
 
   // reset buf size and maxbuf to largest of any post-sort nme values
   // this insures proc 0 can receive everyone's info
@@ -716,6 +728,8 @@
     memcpy(&buf[i*size_one],&bufsort[index[i]*size_one],nbytes);
 }
 
+#if defined(LMP_QSORT)
+
 /* ----------------------------------------------------------------------
    compare two atom IDs
    called via qsort() in sort() method
@@ -776,6 +790,65 @@
   return 0;
 }
 
+#else
+
+/* ----------------------------------------------------------------------
+   compare two atom IDs
+   called via merge_sort() in sort() method
+------------------------------------------------------------------------- */
+
+int Dump::idcompare(const int i, const int j, void *ptr)
+{
+  tagint *idsort = ((Dump *)ptr)->idsort;
+  if (idsort[i] < idsort[j]) return -1;
+  else if (idsort[i] > idsort[j]) return 1;
+  else return 0;
+}
+
+/* ----------------------------------------------------------------------
+   compare two buffer values with size_one stride
+   called via merge_sort() in sort() method
+   sort in ASCENDing order
+------------------------------------------------------------------------- */
+
+int Dump::bufcompare(const int i, const int j, void *ptr)
+{
+  Dump *dptr = (Dump *) ptr;
+  double *bufsort     = dptr->bufsort;
+  const int size_one  = dptr->size_one;
+  const int sortcolm1 = dptr->sortcolm1;
+
+  const int ii=i*size_one + sortcolm1;
+  const int jj=j*size_one + sortcolm1;
+
+  if (bufsort[ii] < bufsort[jj]) return -1;
+  else if (bufsort[ii] > bufsort[jj]) return 1;
+  else return 0;
+}
+
+/* ----------------------------------------------------------------------
+   compare two buffer values with size_one stride
+   called via merge_sort() in sort() method
+   sort in DESCENDing order
+------------------------------------------------------------------------- */
+
+int Dump::bufcompare_reverse(const int i, const int j, void *ptr)
+{
+  Dump *dptr = (Dump *) ptr;
+  double *bufsort     = dptr->bufsort;
+  const int size_one  = dptr->size_one;
+  const int sortcolm1 = dptr->sortcolm1;
+
+  const int ii=i*size_one + sortcolm1;
+  const int jj=j*size_one + sortcolm1;
+
+  if (bufsort[ii] < bufsort[jj]) return 1;
+  else if (bufsort[ii] > bufsort[jj]) return -1;
+  else return 0;
+}
+
+#endif
+
 /* ----------------------------------------------------------------------
    process params common to all dumps here
    if unknown param, call modify_param specific to the dump
diff -Naur lammps-19May17/src/dump.h lammps-20Jun17/src/dump.h
--- lammps-19May17/src/dump.h	2016-08-23 16:17:44.000000000 -0600
+++ lammps-20Jun17/src/dump.h	2017-06-20 07:46:34.290563000 -0600
@@ -33,9 +33,10 @@
   int comm_forward;          // size of forward communication (0 if none)
   int comm_reverse;          // size of reverse communication (0 if none)
 
+#if defined(LMP_USE_LIBC_QSORT)
   // static variable across all Dump objects
-
   static Dump *dumpptr;         // holds a ptr to Dump currently being used
+#endif
 
   Dump(class LAMMPS *, int, char **);
   virtual ~Dump();
@@ -132,11 +133,17 @@
   virtual int convert_string(int, double *) {return 0;}
   virtual void write_data(int, double *) = 0;
   void pbc_allocate();
-    
+
   void sort();
+#if defined(LMP_USE_LIBC_QSORT)
   static int idcompare(const void *, const void *);
   static int bufcompare(const void *, const void *);
   static int bufcompare_reverse(const void *, const void *);
+#else
+  static int idcompare(const int, const int, void *);
+  static int bufcompare(const int, const int, void *);
+  static int bufcompare_reverse(const int, const int, void *);
+#endif
 };
 
 }
diff -Naur lammps-19May17/src/fix_deform.cpp lammps-20Jun17/src/fix_deform.cpp
--- lammps-19May17/src/fix_deform.cpp	2016-08-29 17:49:20.000000000 -0600
+++ lammps-20Jun17/src/fix_deform.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -37,7 +37,7 @@
 using namespace FixConst;
 using namespace MathConst;
 
-enum{NONE,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE};
+enum{NONE=0,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE};
 enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE};
 
 // same as domain.cpp, fix_nvt_sllod.cpp, compute_temp_deform.cpp
@@ -52,6 +52,7 @@
   if (narg < 4) error->all(FLERR,"Illegal fix deform command");
 
   no_change_box = 1;
+  restart_global = 1;
 
   nevery = force->inumeric(FLERR,arg[3]);
   if (nevery <= 0) error->all(FLERR,"Illegal fix deform command");
@@ -59,12 +60,7 @@
   // set defaults
 
   set = new Set[6];
-  set[0].style = set[1].style = set[2].style =
-    set[3].style = set[4].style = set[5].style = NONE;
-  set[0].hstr = set[1].hstr = set[2].hstr =
-    set[3].hstr = set[4].hstr = set[5].hstr = NULL;
-  set[0].hratestr = set[1].hratestr = set[2].hratestr =
-    set[3].hratestr = set[4].hratestr = set[5].hratestr = NULL;
+  memset(set,0,6*sizeof(Set));
 
   // parse arguments
 
@@ -343,11 +339,9 @@
     set[i].hi_initial = domain->boxhi[i];
     set[i].vol_initial = domain->xprd * domain->yprd * domain->zprd;
   }
-  for (int i = 3; i < 6; i++) {
-    if (i == 5) set[i].tilt_initial = domain->xy;
-    else if (i == 4) set[i].tilt_initial = domain->xz;
-    else if (i == 3) set[i].tilt_initial = domain->yz;
-  }
+  set[3].tilt_initial = domain->yz;
+  set[4].tilt_initial = domain->xz;
+  set[5].tilt_initial = domain->xy;
 
   // reneighboring only forced if flips can occur due to shape changes
 
@@ -955,6 +949,43 @@
   if (kspace_flag) force->kspace->setup();
 }
 
+/* ----------------------------------------------------------------------
+   write Set data to restart file
+------------------------------------------------------------------------- */
+
+void FixDeform::write_restart(FILE *fp)
+{
+  if (comm->me == 0) {
+    int size = 6*sizeof(Set);
+    fwrite(&size,sizeof(int),1,fp);
+    fwrite(set,sizeof(Set),6,fp);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   use selected state info from restart file to restart the Fix
+------------------------------------------------------------------------- */
+
+void FixDeform::restart(char *buf)
+{
+  int samestyle = 1;
+  Set *set_restart = (Set *) buf;
+  for (int i=0; i<6; ++i) {
+    // restore data from initial state
+    set[i].lo_initial = set_restart[i].lo_initial;
+    set[i].hi_initial = set_restart[i].hi_initial;
+    set[i].vol_initial = set_restart[i].vol_initial;
+    set[i].tilt_initial = set_restart[i].tilt_initial;
+    // check if style settings are consitent (should do the whole set?)
+    if (set[i].style != set_restart[i].style)
+      samestyle = 0;
+    if (set[i].substyle != set_restart[i].substyle)
+      samestyle = 0;
+  }
+  if (!samestyle)
+    error->all(FLERR,"Fix deform settings not consistent with restart");
+}
+
 /* ---------------------------------------------------------------------- */
 
 void FixDeform::options(int narg, char **arg)
diff -Naur lammps-19May17/src/fix_deform.h lammps-20Jun17/src/fix_deform.h
--- lammps-19May17/src/fix_deform.h	2017-03-07 09:48:20.000000000 -0700
+++ lammps-20Jun17/src/fix_deform.h	2017-06-15 11:13:46.229555000 -0600
@@ -35,6 +35,8 @@
   void init();
   virtual void pre_exchange();
   virtual void end_of_step();
+  virtual void write_restart(FILE *);
+  virtual void restart(char *buf);
   double memory_usage();
 
  protected:
diff -Naur lammps-19May17/src/fix_heat.cpp lammps-20Jun17/src/fix_heat.cpp
--- lammps-19May17/src/fix_heat.cpp	2016-08-29 17:49:20.000000000 -0600
+++ lammps-20Jun17/src/fix_heat.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -64,7 +64,7 @@
   // optional args
 
   iregion = -1;
-  
+
   int iarg = 5;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"region") == 0) {
@@ -126,6 +126,10 @@
     else error->all(FLERR,"Variable for fix heat is invalid style");
   }
 
+  // check for rigid bodies in region (done here for performance reasons)
+  if (modify->check_rigid_region_overlap(groupbit,domain->regions[iregion]))
+    error->warning(FLERR,"Cannot apply fix heat to atoms in rigid bodies");
+
   // cannot have 0 atoms in group
 
   if (group->count(igroup) == 0)
diff -Naur lammps-19May17/src/fix_lineforce.cpp lammps-20Jun17/src/fix_lineforce.cpp
--- lammps-19May17/src/fix_lineforce.cpp	2015-10-30 14:04:06.000000000 -0600
+++ lammps-20Jun17/src/fix_lineforce.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -29,6 +29,8 @@
 FixLineForce::FixLineForce(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
+  dynamic_group_allow = 1;
+
   if (narg != 6) error->all(FLERR,"Illegal fix lineforce command");
   xdir = force->numeric(FLERR,arg[3]);
   ydir = force->numeric(FLERR,arg[4]);
diff -Naur lammps-19May17/src/fix_planeforce.cpp lammps-20Jun17/src/fix_planeforce.cpp
--- lammps-19May17/src/fix_planeforce.cpp	2015-10-30 14:04:06.000000000 -0600
+++ lammps-20Jun17/src/fix_planeforce.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -29,6 +29,8 @@
 FixPlaneForce::FixPlaneForce(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
+  dynamic_group_allow = 1;
+
   if (narg != 6) error->all(FLERR,"Illegal fix planeforce command");
   xdir = force->numeric(FLERR,arg[3]);
   ydir = force->numeric(FLERR,arg[4]);
diff -Naur lammps-19May17/src/fix_shear_history.cpp lammps-20Jun17/src/fix_shear_history.cpp
--- lammps-19May17/src/fix_shear_history.cpp	2017-03-07 09:48:20.000000000 -0700
+++ lammps-20Jun17/src/fix_shear_history.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -389,7 +389,7 @@
 
   maxtouch = 0;
   for (i = 0; i < nlocal_neigh; i++) maxtouch = MAX(maxtouch,npartner[i]);
-  comm->maxexchange_fix = MAX(comm->maxexchange_fix,4*maxtouch+1);
+  comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxtouch+1);
 
   // zero npartner values from previous nlocal_neigh to current nlocal
 
@@ -590,7 +590,7 @@
   last = first + n;
 
   for (i = first; i < last; i++)
-    m += 1 + 4*npartner[i];
+    m += 1 + (dnum+1)*npartner[i];
 
   return m;
 }
diff -Naur lammps-19May17/src/fix_temp_berendsen.cpp lammps-20Jun17/src/fix_temp_berendsen.cpp
--- lammps-19May17/src/fix_temp_berendsen.cpp	2016-08-29 17:49:20.000000000 -0600
+++ lammps-20Jun17/src/fix_temp_berendsen.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -128,6 +128,9 @@
     error->all(FLERR,"Temperature ID for fix temp/berendsen does not exist");
   temperature = modify->compute[icompute];
 
+  if (modify->check_rigid_group_overlap(groupbit))
+    error->warning(FLERR,"Cannot thermostat atoms in rigid bodies");
+
   if (temperature->tempbias) which = BIAS;
   else which = NOBIAS;
 }
diff -Naur lammps-19May17/src/fix_temp_csld.cpp lammps-20Jun17/src/fix_temp_csld.cpp
--- lammps-19May17/src/fix_temp_csld.cpp	2016-08-29 17:49:20.000000000 -0600
+++ lammps-20Jun17/src/fix_temp_csld.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -155,6 +155,9 @@
     error->all(FLERR,"Temperature ID for fix temp/csld does not exist");
   temperature = modify->compute[icompute];
 
+  if (modify->check_rigid_group_overlap(groupbit))
+    error->warning(FLERR,"Cannot thermostat atoms in rigid bodies");
+
   if (temperature->tempbias) which = BIAS;
   else which = NOBIAS;
 }
diff -Naur lammps-19May17/src/group.cpp lammps-20Jun17/src/group.cpp
--- lammps-19May17/src/group.cpp	2016-09-07 10:12:51.000000000 -0600
+++ lammps-20Jun17/src/group.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -45,10 +45,6 @@
 
 #define BIG 1.0e20
 
-// allocate space for static class variable
-
-Group *Group::cptr;
-
 /* ----------------------------------------------------------------------
    initialize group memory
 ------------------------------------------------------------------------- */
@@ -654,9 +650,8 @@
   std::map<tagint,int>::iterator pos;
   for (pos = hash->begin(); pos != hash->end(); ++pos) list[n++] = pos->first;
 
-  cptr = this;
   molbit = bit;
-  comm->ring(n,sizeof(tagint),list,1,molring,NULL);
+  comm->ring(n,sizeof(tagint),list,1,molring,NULL,(void *)this);
 
   delete hash;
   memory->destroy(list);
@@ -669,14 +664,15 @@
      add atom to group flagged by molbit
 ------------------------------------------------------------------------- */
 
-void Group::molring(int n, char *cbuf)
+void Group::molring(int n, char *cbuf, void *ptr)
 {
+  Group *gptr = (Group *) ptr;
   tagint *list = (tagint *) cbuf;
-  std::map<tagint,int> *hash = cptr->hash;
-  int nlocal = cptr->atom->nlocal;
-  tagint *molecule = cptr->atom->molecule;
-  int *mask = cptr->atom->mask;
-  int molbit = cptr->molbit;
+  std::map<tagint,int> *hash = gptr->hash;
+  int nlocal = gptr->atom->nlocal;
+  tagint *molecule = gptr->atom->molecule;
+  int *mask = gptr->atom->mask;
+  int molbit = gptr->molbit;
 
   hash->clear();
   for (int i = 0; i < n; i++) (*hash)[list[i]] = 1;
diff -Naur lammps-19May17/src/group.h lammps-20Jun17/src/group.h
--- lammps-19May17/src/group.h	2016-02-15 08:26:57.000000000 -0700
+++ lammps-20Jun17/src/group.h	2017-06-15 11:13:46.229555000 -0600
@@ -70,11 +70,9 @@
   int find_unused();
   void add_molecules(int, int);
 
-  // static variable for ring communication callback to access class data
   // callback functions for ring communication
 
-  static Group *cptr;
-  static void molring(int, char *);
+  static void molring(int, char *, void *);
   int molbit;
 };
 
diff -Naur lammps-19May17/src/input.cpp lammps-20Jun17/src/input.cpp
--- lammps-19May17/src/input.cpp	2017-01-17 09:44:40.000000000 -0700
+++ lammps-20Jun17/src/input.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -1478,7 +1478,7 @@
 
 void Input::compute()
 {
-  modify->add_compute(narg,arg,1);
+  modify->add_compute(narg,arg);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1556,7 +1556,7 @@
 
 void Input::fix()
 {
-  modify->add_fix(narg,arg,1);
+  modify->add_fix(narg,arg);
 }
 
 /* ---------------------------------------------------------------------- */
diff -Naur lammps-19May17/src/irregular.cpp lammps-20Jun17/src/irregular.cpp
--- lammps-19May17/src/irregular.cpp	2017-03-17 11:19:47.000000000 -0600
+++ lammps-20Jun17/src/irregular.cpp	2017-06-20 07:56:04.465754000 -0600
@@ -23,11 +23,16 @@
 
 using namespace LAMMPS_NS;
 
+#if defined(LMP_QSORT)
 // allocate space for static class variable
 // prototype for non-class function
-
 int *Irregular::proc_recv_copy;
-int compare_standalone(const void *, const void *);
+static int compare_standalone(const void *, const void *);
+#else
+#include "mergesort.h"
+// prototype for non-class function
+static int compare_standalone(const int, const int, void *);
+#endif
 
 enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED};    // several files
 
@@ -423,8 +428,13 @@
     int *length_recv_ordered = new int[nrecv_proc];
 
     for (i = 0; i < nrecv_proc; i++) order[i] = i;
+
+#if defined(LMP_QSORT)
     proc_recv_copy = proc_recv;
     qsort(order,nrecv_proc,sizeof(int),compare_standalone);
+#else
+    merge_sort(order,nrecv_proc,(void *)proc_recv,compare_standalone);
+#endif
 
     int j;
     for (i = 0; i < nrecv_proc; i++) {
@@ -450,6 +460,8 @@
   return nrecvsize;
 }
 
+#if defined(LMP_QSORT)
+
 /* ----------------------------------------------------------------------
    comparison function invoked by qsort()
    accesses static class member proc_recv_copy, set before call to qsort()
@@ -465,6 +477,23 @@
   return 0;
 }
 
+#else
+
+/* ----------------------------------------------------------------------
+   comparison function invoked by merge_sort()
+   void pointer contains proc_recv list;
+------------------------------------------------------------------------- */
+
+int compare_standalone(const int i, const int j, void *ptr)
+{
+  int *proc_recv = (int *) ptr;
+  if (proc_recv[i] < proc_recv[j]) return -1;
+  if (proc_recv[i] > proc_recv[j]) return 1;
+  return 0;
+}
+
+#endif
+
 /* ----------------------------------------------------------------------
    communicate atoms via PlanAtom
    sendbuf = list of atoms to send
@@ -671,8 +700,13 @@
     int *num_recv_ordered = new int[nrecv_proc];
 
     for (i = 0; i < nrecv_proc; i++) order[i] = i;
+
+#if defined(LMP_QSORT)
     proc_recv_copy = proc_recv;
     qsort(order,nrecv_proc,sizeof(int),compare_standalone);
+#else
+    merge_sort(order,nrecv_proc,(void *)proc_recv,compare_standalone);
+#endif
 
     int j;
     for (i = 0; i < nrecv_proc; i++) {
diff -Naur lammps-19May17/src/irregular.h lammps-20Jun17/src/irregular.h
--- lammps-19May17/src/irregular.h	2015-10-30 14:04:06.000000000 -0600
+++ lammps-20Jun17/src/irregular.h	2017-06-20 07:46:34.290563000 -0600
@@ -21,9 +21,11 @@
 class Irregular : protected Pointers {
  public:
 
+#if defined(LMP_USE_LIBC_QSORT)
   // static variable across all Irregular objects, for qsort callback
 
   static int *proc_recv_copy;
+#endif
 
   Irregular(class LAMMPS *);
   ~Irregular();
diff -Naur lammps-19May17/src/library.cpp lammps-20Jun17/src/library.cpp
--- lammps-19May17/src/library.cpp	2017-03-28 12:53:42.000000000 -0600
+++ lammps-20Jun17/src/library.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -277,12 +277,21 @@
 
   BEGIN_CAPTURE
   {
-    char *ptr = strtok(copy,"\n");
-    if (ptr) concatenate_lines(ptr);
-    while (ptr) {
-      lmp->input->one(ptr);
-      ptr = strtok(NULL,"\n");
-      if (ptr) concatenate_lines(ptr);
+    char *ptr = copy;
+    for (int i=0; i < n-1; ++i) {
+
+      // handle continuation character as last character in line or string
+      if ((copy[i] == '&') && (copy[i+1] == '\n'))
+        copy[i+1] = copy[i] = ' ';
+      else if ((copy[i] == '&') && (copy[i+1] == '\0'))
+        copy[i] = ' ';
+
+      if (copy[i] == '\n') {
+        copy[i] = '\0';
+        lmp->input->one(ptr);
+        ptr = copy + i+1;
+      } else if (copy[i+1] == '\0')
+        lmp->input->one(ptr);
     }
   }
   END_CAPTURE
diff -Naur lammps-19May17/src/mergesort.h lammps-20Jun17/src/mergesort.h
--- lammps-19May17/src/mergesort.h	1969-12-31 17:00:00.000000000 -0700
+++ lammps-20Jun17/src/mergesort.h	2017-06-20 07:46:34.290563000 -0600
@@ -0,0 +1,120 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_MERGESORT
+#define LMP_MERGESORT
+
+#include <string.h>
+
+// custom hybrid upward merge sort implementation with support to pass
+// an opaque pointer to the comparison function, e.g. for access to
+// class members. this avoids having to use global variables.
+// for improved performance, we employ an in-place insertion sort on
+// chunks of up to 64 elements and switch to merge sort from then on.
+
+// part 1. insertion sort for pre-sorting of small chunks
+
+static void insertion_sort(int *index, int num, void *ptr,
+                           int (*comp)(int, int, void*))
+{
+  if (num < 2) return;
+  for (int i=1; i < num; ++i) {
+    int tmp = index[i];
+    for (int j=i-1; j >= 0; --j) {
+      if ((*comp)(index[j],tmp,ptr) > 0) {
+        index[j+1] = index[j];
+      } else {
+        index[j+1] = tmp;
+        break;
+      }
+      if (j == 0) index[0] = tmp;
+    }
+  }
+}
+
+// part 2. merge two sublists
+
+static void do_merge(int *idx, int *buf, int llo, int lhi, int rlo, int rhi,
+                     void *ptr, int (*comp)(int, int, void *))
+{
+  int i = llo;
+  int l = llo;
+  int r = rlo;
+  while ((l < lhi) && (r < rhi)) {
+    if ((*comp)(buf[l],buf[r],ptr) < 0)
+      idx[i++] = buf[l++];
+    else idx[i++] = buf[r++];
+  }
+
+  while (l < lhi) idx[i++] = buf[l++];
+  while (r < rhi) idx[i++] = buf[r++];
+}
+
+// part 3: loop over sublists doubling in size with each iteration.
+//         pre-sort sublists with insertion sort for better performance.
+
+static void merge_sort(int *index, int num, void *ptr,
+                       int (*comp)(int, int, void *))
+{
+  if (num < 2) return;
+
+  int chunk,i,j;
+
+  // do insertion sort on chunks of up to 64 elements
+
+  chunk = 64;
+  for (i=0; i < num; i += chunk) {
+    j = (i+chunk > num) ? num-i : chunk;
+    insertion_sort(index+i,j,ptr,comp);
+  }
+
+  // already done?
+
+  if (chunk >= num) return;
+
+  // continue with merge sort on the pre-sorted chunks.
+  // we need an extra buffer for temporary storage and two
+  // pointers to operate on, so we can swap the pointers
+  // rather than copying to the hold buffer in each pass
+
+  int *buf = new int[num];
+  int *dest = index;
+  int *hold = buf;
+
+  while (chunk < num) {
+    int m;
+
+    // swap hold and destination buffer
+
+    int *tmp = dest; dest = hold; hold = tmp;
+
+    // merge from hold array to destiation array
+
+    for (i=0; i < num-1; i += 2*chunk) {
+      j = i + 2*chunk;
+      if (j > num) j=num;
+      m = i+chunk;
+      if (m > num) m=num;
+      do_merge(dest,hold,i,m,m,j,ptr,comp);
+    }
+    chunk *= 2;
+  }
+
+  // if the final sorted data is in buf, copy back to index
+
+  if (dest == buf) memcpy(index,buf,sizeof(int)*num);
+
+  delete[] buf;
+}
+
+#endif
diff -Naur lammps-19May17/src/modify.cpp lammps-20Jun17/src/modify.cpp
--- lammps-19May17/src/modify.cpp	2017-03-20 13:35:00.000000000 -0600
+++ lammps-20Jun17/src/modify.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -23,6 +23,7 @@
 #include "group.h"
 #include "update.h"
 #include "domain.h"
+#include "region.h"
 #include "input.h"
 #include "variable.h"
 #include "memory.h"
@@ -819,20 +820,26 @@
 
   if (trysuffix && lmp->suffix_enable) {
     if (lmp->suffix) {
-      char estyle[256];
+      int n = strlen(arg[2])+strlen(lmp->suffix)+2;
+      char *estyle = new char[n];
       sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
       if (fix_map->find(estyle) != fix_map->end()) {
         FixCreator fix_creator = (*fix_map)[estyle];
         fix[ifix] = fix_creator(lmp,narg,arg);
-      }
+        delete[] fix[ifix]->style;
+        fix[ifix]->style = estyle;
+      } else delete[] estyle;
     }
     if (fix[ifix] == NULL && lmp->suffix2) {
-      char estyle[256];
+      int n = strlen(arg[2])+strlen(lmp->suffix2)+2;
+      char *estyle = new char[n];
       sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
       if (fix_map->find(estyle) != fix_map->end()) {
         FixCreator fix_creator = (*fix_map)[estyle];
         fix[ifix] = fix_creator(lmp,narg,arg);
-      }
+        delete[] fix[ifix]->style;
+        fix[ifix]->style = estyle;
+      } else delete[] estyle;
     }
   }
 
@@ -989,6 +996,99 @@
   return 1;
 }
 
+
+/* ----------------------------------------------------------------------
+   check if the group indicated by groupbit overlaps with any
+   currently existing rigid fixes. return 1 in this case otherwise 0
+------------------------------------------------------------------------- */
+
+int Modify::check_rigid_group_overlap(int groupbit)
+{
+  const int * const mask = atom->mask;
+  const int nlocal = atom->nlocal;
+  int dim;
+
+  int n = 0;
+  for (int ifix = 0; ifix < nfix; ifix++) {
+    if (strncmp("rigid",fix[ifix]->style,5) == 0) {
+      const int * const body = (const int *)fix[ifix]->extract("body",dim);
+      if ((body == NULL) || (dim != 1)) break;
+
+      for (int i=0; (i < nlocal) && (n == 0); ++i)
+        if ((mask[i] & groupbit) && (body[i] >= 0)) ++n;
+    }
+  }
+
+  int n_all = 0;
+  MPI_Allreduce(&n,&n_all,1,MPI_INT,MPI_SUM,world);
+
+  if (n_all > 0) return 1;
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+   check if the atoms in the group indicated by groupbit _and_ region
+   indicated by regionid overlap with any currently existing rigid fixes.
+   return 1 in this case, otherwise 0
+------------------------------------------------------------------------- */
+
+int Modify::check_rigid_region_overlap(int groupbit, Region *reg)
+{
+  const int * const mask = atom->mask;
+  const double * const * const x = atom->x;
+  const int nlocal = atom->nlocal;
+  int dim;
+
+  int n = 0;
+  reg->prematch();
+  for (int ifix = 0; ifix < nfix; ifix++) {
+    if (strncmp("rigid",fix[ifix]->style,5) == 0) {
+      const int * const body = (const int *)fix[ifix]->extract("body",dim);
+      if ((body == NULL) || (dim != 1)) break;
+
+      for (int i=0; (i < nlocal) && (n == 0); ++i)
+        if ((mask[i] & groupbit) && (body[i] >= 0)
+            && reg->match(x[i][0],x[i][1],x[i][2])) ++n;
+    }
+  }
+
+  int n_all = 0;
+  MPI_Allreduce(&n,&n_all,1,MPI_INT,MPI_SUM,world);
+
+  if (n_all > 0) return 1;
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+   check if the atoms in the selection list (length atom->nlocal,
+   content: 1 if atom is contained, 0 if not) overlap with currently
+   existing rigid fixes. return 1 in this case otherwise 0
+------------------------------------------------------------------------- */
+
+int Modify::check_rigid_list_overlap(int *select)
+{
+  const int * const mask = atom->mask;
+  const int nlocal = atom->nlocal;
+  int dim;
+
+  int n = 0;
+  for (int ifix = 0; ifix < nfix; ifix++) {
+    if (strncmp("rigid",fix[ifix]->style,5) == 0) {
+      const int * const body = (const int *)fix[ifix]->extract("body",dim);
+      if ((body == NULL) || (dim != 1)) break;
+
+      for (int i=0; (i < nlocal) && (n == 0); ++i)
+        if ((body[i] >= 0) && select[i]) ++n;
+    }
+  }
+
+  int n_all = 0;
+  MPI_Allreduce(&n,&n_all,1,MPI_INT,MPI_SUM,world);
+
+  if (n_all > 0) return 1;
+  return 0;
+}
+
 /* ----------------------------------------------------------------------
    add a new compute
 ------------------------------------------------------------------------- */
@@ -1018,20 +1118,26 @@
 
   if (trysuffix && lmp->suffix_enable) {
     if (lmp->suffix) {
-      char estyle[256];
+      int n = strlen(arg[2])+strlen(lmp->suffix)+2;
+      char *estyle = new char[n];
       sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
       if (compute_map->find(estyle) != compute_map->end()) {
         ComputeCreator compute_creator = (*compute_map)[estyle];
         compute[ncompute] = compute_creator(lmp,narg,arg);
-      }
+        delete[] compute[ncompute]->style;
+        compute[ncompute]->style = estyle;
+      } else delete[] estyle;
     }
     if (compute[ncompute] == NULL && lmp->suffix2) {
-      char estyle[256];
+      int n = strlen(arg[2])+strlen(lmp->suffix2)+2;
+      char *estyle = new char[n];
       sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
       if (compute_map->find(estyle) != compute_map->end()) {
         ComputeCreator compute_creator = (*compute_map)[estyle];
         compute[ncompute] = compute_creator(lmp,narg,arg);
-      }
+        delete[] compute[ncompute]->style;
+        compute[ncompute]->style = estyle;
+      } else delete[] estyle;
     }
   }
 
diff -Naur lammps-19May17/src/modify.h lammps-20Jun17/src/modify.h
--- lammps-19May17/src/modify.h	2017-03-20 13:35:00.000000000 -0600
+++ lammps-20Jun17/src/modify.h	2017-06-15 09:50:15.051966000 -0600
@@ -92,14 +92,17 @@
   virtual int min_dof();
   virtual int min_reset_ref();
 
-  void add_fix(int, char **, int trysuffix=0);
+  void add_fix(int, char **, int trysuffix=1);
   void modify_fix(int, char **);
   void delete_fix(const char *);
   int find_fix(const char *);
   int find_fix_by_style(const char *);
   int check_package(const char *);
+  int check_rigid_group_overlap(int);
+  int check_rigid_region_overlap(int, class Region *);
+  int check_rigid_list_overlap(int *);
 
-  void add_compute(int, char **, int trysuffix=0);
+  void add_compute(int, char **, int trysuffix=1);
   void modify_compute(int, char **);
   void delete_compute(const char *);
   int find_compute(const char *);
diff -Naur lammps-19May17/src/neigh_request.cpp lammps-20Jun17/src/neigh_request.cpp
--- lammps-19May17/src/neigh_request.cpp	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/neigh_request.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -228,7 +228,6 @@
 
   dnum = other->dnum;
 
-  iskip = other->iskip;
   iskip = NULL;
   ijskip = NULL;
 
diff -Naur lammps-19May17/src/npair.cpp lammps-20Jun17/src/npair.cpp
--- lammps-19May17/src/npair.cpp	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/npair.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -123,7 +123,7 @@
   mbinxlo = nb->mbinxlo;
   mbinylo = nb->mbinylo;
   mbinzlo = nb->mbinzlo;
- 
+
   bininvx = nb->bininvx;
   bininvy = nb->bininvy;
   bininvz = nb->bininvz;
@@ -183,15 +183,15 @@
   if (nex_mol) {
     for (m = 0; m < nex_mol; m++)
 
-      // intra-chain: exclude i-j pair if in same molecule 
-      // inter-chain: exclude i-j pair if in different molecules 
+      // intra-chain: exclude i-j pair if in same molecule
+      // inter-chain: exclude i-j pair if in different molecules
 
       if (ex_mol_intra[m]) {
         if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
-	    molecule[i] == molecule[j]) return 1;
+            molecule[i] == molecule[j]) return 1;
       } else {
-	if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
-	    molecule[i] != molecule[j]) return 1;
+        if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
+            molecule[i] != molecule[j]) return 1;
       }
   }
 
diff -Naur lammps-19May17/src/npair.h lammps-20Jun17/src/npair.h
--- lammps-19May17/src/npair.h	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/npair.h	2017-06-15 11:13:46.229555000 -0600
@@ -79,7 +79,7 @@
   double bininvx,bininvy,bininvz;
   int *atom2bin,*bins;
   int *binhead;
-  
+
   // data from NStencil class
 
   int nstencil;
diff -Naur lammps-19May17/src/npair_full_bin.h lammps-20Jun17/src/npair_full_bin.h
--- lammps-19May17/src/npair_full_bin.h	2017-02-13 15:01:06.000000000 -0700
+++ lammps-20Jun17/src/npair_full_bin.h	2017-06-15 11:13:46.229555000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(full/bin,
            NPairFullBin,
-           NP_FULL | NP_BIN | NP_MOLONLY | 
+           NP_FULL | NP_BIN | NP_MOLONLY |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/npair_full_bin_atomonly.h lammps-20Jun17/src/npair_full_bin_atomonly.h
--- lammps-19May17/src/npair_full_bin_atomonly.h	2017-02-13 17:40:27.000000000 -0700
+++ lammps-20Jun17/src/npair_full_bin_atomonly.h	2017-06-15 11:13:46.229555000 -0600
@@ -14,9 +14,9 @@
 #ifdef NPAIR_CLASS
 
 NPairStyle(full/bin/atomonly,
-           NPairFullBin,
+           NPairFullBinAtomonly,
            NP_FULL | NP_BIN | NP_ATOMONLY |
-	   NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
+           NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
 
 #else
 
diff -Naur lammps-19May17/src/npair_full_bin_ghost.h lammps-20Jun17/src/npair_full_bin_ghost.h
--- lammps-19May17/src/npair_full_bin_ghost.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/npair_full_bin_ghost.h	2017-06-15 11:13:46.229555000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(full/bin/ghost,
            NPairFullBinGhost,
-           NP_FULL | NP_BIN | NP_GHOST | NP_NEWTON | NP_NEWTOFF | 
+           NP_FULL | NP_BIN | NP_GHOST | NP_NEWTON | NP_NEWTOFF |
            NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/npair_full_nsq_ghost.h lammps-20Jun17/src/npair_full_nsq_ghost.h
--- lammps-19May17/src/npair_full_nsq_ghost.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/npair_full_nsq_ghost.h	2017-06-15 11:13:46.229555000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(full/nsq/ghost,
            NPairFullNsqGhost,
-           NP_FULL | NP_NSQ | NP_GHOST | NP_NEWTON | NP_NEWTOFF | 
+           NP_FULL | NP_NSQ | NP_GHOST | NP_NEWTON | NP_NEWTOFF |
            NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/npair_half_bin_atomonly_newton.cpp lammps-20Jun17/src/npair_half_bin_atomonly_newton.cpp
--- lammps-19May17/src/npair_half_bin_atomonly_newton.cpp	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/npair_half_bin_atomonly_newton.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -25,7 +25,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfBinAtomonlyNewton::NPairHalfBinAtomonlyNewton(LAMMPS *lmp) : 
+NPairHalfBinAtomonlyNewton::NPairHalfBinAtomonlyNewton(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/npair_half_respa_bin_newton_tri.cpp lammps-20Jun17/src/npair_half_respa_bin_newton_tri.cpp
--- lammps-19May17/src/npair_half_respa_bin_newton_tri.cpp	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/npair_half_respa_bin_newton_tri.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -25,7 +25,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfRespaBinNewtonTri::NPairHalfRespaBinNewtonTri(LAMMPS *lmp) : 
+NPairHalfRespaBinNewtonTri::NPairHalfRespaBinNewtonTri(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/npair_half_size_bin_newton.cpp lammps-20Jun17/src/npair_half_size_bin_newton.cpp
--- lammps-19May17/src/npair_half_size_bin_newton.cpp	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/npair_half_size_bin_newton.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -190,7 +190,7 @@
               nn += dnum;
             }
           }
-          
+
           n++;
         }
       }
diff -Naur lammps-19May17/src/npair_half_size_bin_newton_tri.cpp lammps-20Jun17/src/npair_half_size_bin_newton_tri.cpp
--- lammps-19May17/src/npair_half_size_bin_newton_tri.cpp	2017-05-16 11:48:39.000000000 -0600
+++ lammps-20Jun17/src/npair_half_size_bin_newton_tri.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -27,7 +27,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfSizeBinNewtonTri::NPairHalfSizeBinNewtonTri(LAMMPS *lmp) : 
+NPairHalfSizeBinNewtonTri::NPairHalfSizeBinNewtonTri(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/npair_skip_respa.h lammps-20Jun17/src/npair_skip_respa.h
--- lammps-19May17/src/npair_skip_respa.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/npair_skip_respa.h	2017-06-15 11:13:46.229555000 -0600
@@ -15,8 +15,8 @@
 
 NPairStyle(skip/half/respa,
            NPairSkipRespa,
-           NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | 
-           NP_NSQ | NP_BIN | NP_MULTI | 
+           NP_SKIP | NP_RESPA | NP_HALF | NP_FULL |
+           NP_NSQ | NP_BIN | NP_MULTI |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/npair_skip_size.cpp lammps-20Jun17/src/npair_skip_size.cpp
--- lammps-19May17/src/npair_skip_size.cpp	2017-02-13 15:01:06.000000000 -0700
+++ lammps-20Jun17/src/npair_skip_size.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -32,7 +32,7 @@
 /* ----------------------------------------------------------------------
    build skip list for subset of types from parent list
    iskip and ijskip flag which atom types and type pairs to skip
-   if list requests it, preserve shear history via fix shear/history 
+   if list requests it, preserve shear history via fix shear/history
 ------------------------------------------------------------------------- */
 
 void NPairSkipSize::build(NeighList *list)
diff -Naur lammps-19May17/src/npair_skip_size.h lammps-20Jun17/src/npair_skip_size.h
--- lammps-19May17/src/npair_skip_size.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/npair_skip_size.h	2017-06-15 11:13:46.229555000 -0600
@@ -15,7 +15,7 @@
 
 NPairStyle(skip/half/size,
            NPairSkipSize,
-           NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | 
+           NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/npair_skip_size_off2on.cpp lammps-20Jun17/src/npair_skip_size_off2on.cpp
--- lammps-19May17/src/npair_skip_size_off2on.cpp	2017-02-13 15:01:06.000000000 -0700
+++ lammps-20Jun17/src/npair_skip_size_off2on.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -33,7 +33,7 @@
    build skip list for subset of types from parent list
    iskip and ijskip flag which atom types and type pairs to skip
    parent non-skip list used newton off, this skip list is newton on
-   if list requests it, preserve shear history via fix shear/history 
+   if list requests it, preserve shear history via fix shear/history
 ------------------------------------------------------------------------- */
 
 void NPairSkipSizeOff2on::build(NeighList *list)
diff -Naur lammps-19May17/src/npair_skip_size_off2on.h lammps-20Jun17/src/npair_skip_size_off2on.h
--- lammps-19May17/src/npair_skip_size_off2on.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/npair_skip_size_off2on.h	2017-06-15 11:13:46.229555000 -0600
@@ -15,8 +15,8 @@
 
 NPairStyle(skip/size/off2on,
            NPairSkipSizeOff2on,
-           NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | 
-           NP_NSQ | NP_BIN | NP_MULTI | 
+           NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF |
+           NP_NSQ | NP_BIN | NP_MULTI |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/npair_skip_size_off2on_oneside.cpp lammps-20Jun17/src/npair_skip_size_off2on_oneside.cpp
--- lammps-19May17/src/npair_skip_size_off2on_oneside.cpp	2017-02-13 15:01:06.000000000 -0700
+++ lammps-20Jun17/src/npair_skip_size_off2on_oneside.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -27,7 +27,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NPairSkipSizeOff2onOneside::NPairSkipSizeOff2onOneside(LAMMPS *lmp) : 
+NPairSkipSizeOff2onOneside::NPairSkipSizeOff2onOneside(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
@@ -35,7 +35,7 @@
    iskip and ijskip flag which atom types and type pairs to skip
    parent non-skip list used newton off and was not onesided,
      this skip list is newton on and onesided
-   if list requests it, preserve shear history via fix shear/history 
+   if list requests it, preserve shear history via fix shear/history
 ------------------------------------------------------------------------- */
 
 void NPairSkipSizeOff2onOneside::build(NeighList *list)
diff -Naur lammps-19May17/src/npair_skip_size_off2on_oneside.h lammps-20Jun17/src/npair_skip_size_off2on_oneside.h
--- lammps-19May17/src/npair_skip_size_off2on_oneside.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/npair_skip_size_off2on_oneside.h	2017-06-15 11:13:46.229555000 -0600
@@ -15,8 +15,8 @@
 
 NPairStyle(skip/size/off2on/oneside,
            NPairSkipSizeOff2onOneside,
-           NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | 
-           NP_NSQ | NP_BIN | NP_MULTI | NP_NEWTON | NP_NEWTOFF | 
+           NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF |
+           NP_NSQ | NP_BIN | NP_MULTI | NP_NEWTON | NP_NEWTOFF |
            NP_ORTHO | NP_TRI)
 
 #else
diff -Naur lammps-19May17/src/nstencil_full_bin_2d.cpp lammps-20Jun17/src/nstencil_full_bin_2d.cpp
--- lammps-19May17/src/nstencil_full_bin_2d.cpp	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/nstencil_full_bin_2d.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -28,7 +28,7 @@
 void NStencilFullBin2d::create()
 {
   int i,j;
-  
+
   nstencil = 0;
 
   for (j = -sy; j <= sy; j++)
diff -Naur lammps-19May17/src/nstencil_full_bin_2d.h lammps-20Jun17/src/nstencil_full_bin_2d.h
--- lammps-19May17/src/nstencil_full_bin_2d.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/nstencil_full_bin_2d.h	2017-06-15 11:13:46.229555000 -0600
@@ -15,7 +15,7 @@
 
 NStencilStyle(full/bin/2d,
               NStencilFullBin2d,
-              NS_FULL | NS_BIN | NS_2D | 
+              NS_FULL | NS_BIN | NS_2D |
               NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
 
 #else
diff -Naur lammps-19May17/src/nstencil_full_bin_3d.h lammps-20Jun17/src/nstencil_full_bin_3d.h
--- lammps-19May17/src/nstencil_full_bin_3d.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/nstencil_full_bin_3d.h	2017-06-15 11:13:46.229555000 -0600
@@ -15,7 +15,7 @@
 
 NStencilStyle(full/bin/3d,
               NStencilFullBin3d,
-              NS_FULL | NS_BIN | NS_3D | 
+              NS_FULL | NS_BIN | NS_3D |
               NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
 
 #else
diff -Naur lammps-19May17/src/nstencil_full_ghost_bin_2d.h lammps-20Jun17/src/nstencil_full_ghost_bin_2d.h
--- lammps-19May17/src/nstencil_full_ghost_bin_2d.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/nstencil_full_ghost_bin_2d.h	2017-06-15 11:13:46.229555000 -0600
@@ -15,7 +15,7 @@
 
 NStencilStyle(full/ghost/bin/2d,
               NStencilFullGhostBin2d,
-              NS_FULL | NS_GHOST | NS_BIN | NS_2D | 
+              NS_FULL | NS_GHOST | NS_BIN | NS_2D |
               NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
 
 #else
diff -Naur lammps-19May17/src/nstencil_full_ghost_bin_3d.h lammps-20Jun17/src/nstencil_full_ghost_bin_3d.h
--- lammps-19May17/src/nstencil_full_ghost_bin_3d.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/nstencil_full_ghost_bin_3d.h	2017-06-15 11:13:46.229555000 -0600
@@ -15,7 +15,7 @@
 
 NStencilStyle(full/ghost/bin/3d,
               NStencilFullGhostBin3d,
-              NS_FULL | NS_GHOST | NS_BIN | NS_3D | 
+              NS_FULL | NS_GHOST | NS_BIN | NS_3D |
               NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
 
 #else
diff -Naur lammps-19May17/src/nstencil_full_multi_2d.h lammps-20Jun17/src/nstencil_full_multi_2d.h
--- lammps-19May17/src/nstencil_full_multi_2d.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/nstencil_full_multi_2d.h	2017-06-15 11:13:46.229555000 -0600
@@ -15,7 +15,7 @@
 
 NStencilStyle(full/multi/2d,
               NStencilFullMulti2d,
-              NS_FULL | NS_MULTI | NS_2D | 
+              NS_FULL | NS_MULTI | NS_2D |
               NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
 
 #else
diff -Naur lammps-19May17/src/nstencil_half_bin_2d_newtoff.cpp lammps-20Jun17/src/nstencil_half_bin_2d_newtoff.cpp
--- lammps-19May17/src/nstencil_half_bin_2d_newtoff.cpp	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/nstencil_half_bin_2d_newtoff.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -19,7 +19,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfBin2dNewtoff::NStencilHalfBin2dNewtoff(LAMMPS *lmp) : 
+NStencilHalfBin2dNewtoff::NStencilHalfBin2dNewtoff(LAMMPS *lmp) :
   NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/nstencil_half_bin_2d_newton_tri.cpp lammps-20Jun17/src/nstencil_half_bin_2d_newton_tri.cpp
--- lammps-19May17/src/nstencil_half_bin_2d_newton_tri.cpp	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/nstencil_half_bin_2d_newton_tri.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -19,7 +19,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfBin2dNewtonTri::NStencilHalfBin2dNewtonTri(LAMMPS *lmp) : 
+NStencilHalfBin2dNewtonTri::NStencilHalfBin2dNewtonTri(LAMMPS *lmp) :
   NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/nstencil_half_bin_3d_newtoff.cpp lammps-20Jun17/src/nstencil_half_bin_3d_newtoff.cpp
--- lammps-19May17/src/nstencil_half_bin_3d_newtoff.cpp	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/nstencil_half_bin_3d_newtoff.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -19,7 +19,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfBin3dNewtoff::NStencilHalfBin3dNewtoff(LAMMPS *lmp) : 
+NStencilHalfBin3dNewtoff::NStencilHalfBin3dNewtoff(LAMMPS *lmp) :
   NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/nstencil_half_bin_3d_newton_tri.cpp lammps-20Jun17/src/nstencil_half_bin_3d_newton_tri.cpp
--- lammps-19May17/src/nstencil_half_bin_3d_newton_tri.cpp	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/nstencil_half_bin_3d_newton_tri.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -19,7 +19,7 @@
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfBin3dNewtonTri::NStencilHalfBin3dNewtonTri(LAMMPS *lmp) : 
+NStencilHalfBin3dNewtonTri::NStencilHalfBin3dNewtonTri(LAMMPS *lmp) :
   NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/nstencil_half_ghost_bin_2d_newtoff.h lammps-20Jun17/src/nstencil_half_ghost_bin_2d_newtoff.h
--- lammps-19May17/src/nstencil_half_ghost_bin_2d_newtoff.h	2016-12-13 16:27:33.000000000 -0700
+++ lammps-20Jun17/src/nstencil_half_ghost_bin_2d_newtoff.h	2017-06-15 11:13:46.229555000 -0600
@@ -15,7 +15,7 @@
 
 NStencilStyle(half/ghost/bin/2d/newtoff,
               NStencilHalfGhostBin2dNewtoff,
-              NS_HALF | NS_GHOST | NS_BIN | NS_2D | 
+              NS_HALF | NS_GHOST | NS_BIN | NS_2D |
               NS_NEWTOFF | NS_ORTHO | NS_TRI)
 
 #else
diff -Naur lammps-19May17/src/output.cpp lammps-20Jun17/src/output.cpp
--- lammps-19May17/src/output.cpp	2017-04-06 09:03:07.000000000 -0600
+++ lammps-20Jun17/src/output.cpp	2017-05-30 13:33:36.571988000 -0600
@@ -49,18 +49,18 @@
   newarg[0] = (char *) "thermo_temp";
   newarg[1] = (char *) "all";
   newarg[2] = (char *) "temp";
-  modify->add_compute(3,newarg,1);
+  modify->add_compute(3,newarg);
 
   newarg[0] = (char *) "thermo_press";
   newarg[1] = (char *) "all";
   newarg[2] = (char *) "pressure";
   newarg[3] = (char *) "thermo_temp";
-  modify->add_compute(4,newarg,1);
+  modify->add_compute(4,newarg);
 
   newarg[0] = (char *) "thermo_pe";
   newarg[1] = (char *) "all";
   newarg[2] = (char *) "pe";
-  modify->add_compute(3,newarg,1);
+  modify->add_compute(3,newarg);
 
   delete [] newarg;
 
diff -Naur lammps-19May17/src/pair.cpp lammps-20Jun17/src/pair.cpp
--- lammps-19May17/src/pair.cpp	2017-03-10 14:51:50.000000000 -0700
+++ lammps-20Jun17/src/pair.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -814,6 +814,16 @@
     if (vflag_atom == 0) vflag_either = 0;
     if (vflag_either == 0 && eflag_either == 0) evflag = 0;
   } else vflag_fdotr = 0;
+
+
+  // run ev_setup option for USER-TALLY computes
+
+  if (num_tally_compute > 0) {
+    for (int k=0; k < num_tally_compute; ++k) {
+      Compute *c = list_tally_compute[k];
+      c->pair_setup_callback(eflag,vflag);
+    }
+  }
 }
 
 /* ----------------------------------------------------------------------
diff -Naur lammps-19May17/src/pair.h lammps-20Jun17/src/pair.h
--- lammps-19May17/src/pair.h	2017-05-04 11:24:41.000000000 -0600
+++ lammps-20Jun17/src/pair.h	2017-06-15 11:13:46.229555000 -0600
@@ -245,7 +245,7 @@
     ubuf(int arg) : i(arg) {}
   };
 
-  inline int sbmask(int j) {
+  inline int sbmask(int j) const {
     return j >> SBBITS & 3;
   }
 };
diff -Naur lammps-19May17/src/pair_lj_smooth_linear.h lammps-20Jun17/src/pair_lj_smooth_linear.h
--- lammps-19May17/src/pair_lj_smooth_linear.h	2012-06-06 16:47:51.000000000 -0600
+++ lammps-20Jun17/src/pair_lj_smooth_linear.h	2017-06-15 11:13:46.229555000 -0600
@@ -14,6 +14,7 @@
 #ifdef PAIR_CLASS
 
 PairStyle(lj/smooth/linear,PairLJSmoothLinear)
+PairStyle(lj/sf,PairLJSmoothLinear)
 
 #else
 
diff -Naur lammps-19May17/src/set.cpp lammps-20Jun17/src/set.cpp
--- lammps-19May17/src/set.cpp	2017-03-20 10:44:08.000000000 -0600
+++ lammps-20Jun17/src/set.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -327,15 +327,18 @@
       ximageflag = yimageflag = zimageflag = 0;
       if (strcmp(arg[iarg+1],"NULL") != 0) {
         ximageflag = 1;
-        ximage = force->inumeric(FLERR,arg[iarg+1]);
+        if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+        else ximage = force->inumeric(FLERR,arg[iarg+1]);
       }
       if (strcmp(arg[iarg+2],"NULL") != 0) {
         yimageflag = 1;
-        yimage = force->inumeric(FLERR,arg[iarg+2]);
+        if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) varparse(arg[iarg+2],2);
+        else yimage = force->inumeric(FLERR,arg[iarg+2]);
       }
       if (strcmp(arg[iarg+3],"NULL") != 0) {
         zimageflag = 1;
-        zimage = force->inumeric(FLERR,arg[iarg+3]);
+        if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) varparse(arg[iarg+3],3);
+        else zimage = force->inumeric(FLERR,arg[iarg+3]);
       }
       if (ximageflag && ximage && !domain->xperiodic)
         error->all(FLERR,
@@ -585,6 +588,28 @@
     }
   }
 
+  // check if properties of atoms in rigid bodies are updated
+  // that are cached as per-body data.
+  switch (keyword) {
+  case X:
+  case Y:
+  case Z:
+  case MOLECULE:
+  case MASS:
+  case ANGMOM:
+  case SHAPE:
+  case DIAMETER:
+  case DENSITY:
+  case QUAT:
+  case IMAGE:
+    if (modify->check_rigid_list_overlap(select))
+      error->warning(FLERR,"Changing a property of atoms in rigid bodies "
+                     "that has no effect unless rigid bodies are rebuild");
+    break;
+  default: // assume no conflict for all other properties
+    break;
+  }
+
   // loop over selected atoms
 
   AtomVecEllipsoid *avec_ellipsoid =
@@ -789,6 +814,9 @@
       int xbox = (atom->image[i] & IMGMASK) - IMGMAX;
       int ybox = (atom->image[i] >> IMGBITS & IMGMASK) - IMGMAX;
       int zbox = (atom->image[i] >> IMG2BITS) - IMGMAX;
+      if (varflag1) ximage = static_cast<int>(xvalue);
+      if (varflag2) yimage = static_cast<int>(yvalue);
+      if (varflag3) zimage = static_cast<int>(zvalue);
       if (ximageflag) xbox = ximage;
       if (yimageflag) ybox = yimage;
       if (zimageflag) zbox = zimage;
diff -Naur lammps-19May17/src/special.cpp lammps-20Jun17/src/special.cpp
--- lammps-19May17/src/special.cpp	2017-03-22 17:55:50.000000000 -0600
+++ lammps-20Jun17/src/special.cpp	2017-06-15 11:13:46.229555000 -0600
@@ -27,10 +27,6 @@
 
 using namespace LAMMPS_NS;
 
-// allocate space for static class variable
-
-Special *Special::sptr;
-
 /* ---------------------------------------------------------------------- */
 
 Special::Special(LAMMPS *lmp) : Pointers(lmp)
@@ -120,8 +116,7 @@
     // when receive buffer, scan tags for atoms I own
     // when find one, increment nspecial count for that atom
 
-    sptr = this;
-    comm->ring(size,sizeof(tagint),buf,1,ring_one,NULL);
+    comm->ring(size,sizeof(tagint),buf,1,ring_one,NULL,(void *)this);
 
     memory->destroy(buf);
   }
@@ -178,8 +173,7 @@
     // when receive buffer, scan 2nd-atom tags for atoms I own
     // when find one, add 1st-atom tag to onetwo list for 2nd atom
 
-    sptr = this;
-    comm->ring(size,sizeof(tagint),buf,2,ring_two,NULL);
+    comm->ring(size,sizeof(tagint),buf,2,ring_two,NULL,(void *)this);
 
     memory->destroy(buf);
   }
@@ -226,8 +220,7 @@
   // when find one, increment 1-3 count by # of 1-2 neighbors of my atom,
   //   subtracting one since my list will contain original atom
 
-  sptr = this;
-  comm->ring(size,sizeof(tagint),buf,3,ring_three,buf);
+  comm->ring(size,sizeof(tagint),buf,3,ring_three,buf,(void *)this);
 
   // extract count from buffer that has cycled back to me
   // nspecial[i][1] = # of 1-3 neighbors of atom i
@@ -287,8 +280,7 @@
   //   exclude the atom whose tag = original
   //   this process may include duplicates but they will be culled later
 
-  sptr = this;
-  comm->ring(size,sizeof(tagint),buf,4,ring_four,buf);
+  comm->ring(size,sizeof(tagint),buf,4,ring_four,buf,(void *)this);
 
   // fill onethree with buffer values that have been returned to me
   // sanity check: accumulated buf[i+3] count should equal
@@ -343,8 +335,7 @@
   // when find one, increment 1-4 count by # of 1-2 neighbors of my atom
   //   may include duplicates and original atom but they will be culled later
 
-  sptr = this;
-  comm->ring(size,sizeof(tagint),buf,5,ring_five,buf);
+  comm->ring(size,sizeof(tagint),buf,5,ring_five,buf,(void *)this);
 
   // extract count from buffer that has cycled back to me
   // nspecial[i][2] = # of 1-4 neighbors of atom i
@@ -402,8 +393,7 @@
   //   incrementing the count in buf(i+4)
   //   this process may include duplicates but they will be culled later
 
-  sptr = this;
-  comm->ring(size,sizeof(tagint),buf,6,ring_six,buf);
+  comm->ring(size,sizeof(tagint),buf,6,ring_six,buf,(void *)this);
 
   // fill onefour with buffer values that have been returned to me
   // sanity check: accumulated buf[i+2] count should equal
@@ -744,8 +734,7 @@
     // when receive buffer, scan list of 1,3 atoms looking for atoms I own
     // when find one, scan its 1-3 neigh list and mark I,J as in an angle
 
-    sptr = this;
-    comm->ring(size,sizeof(tagint),buf,7,ring_seven,NULL);
+    comm->ring(size,sizeof(tagint),buf,7,ring_seven,NULL,(void *)this);
 
     // delete 1-3 neighbors if they are not flagged in dflag
 
@@ -850,8 +839,7 @@
     // when receive buffer, scan list of 1,4 atoms looking for atoms I own
     // when find one, scan its 1-4 neigh list and mark I,J as in a dihedral
 
-    sptr = this;
-    comm->ring(size,sizeof(tagint),buf,8,ring_eight,NULL);
+    comm->ring(size,sizeof(tagint),buf,8,ring_eight,NULL,(void *)this);
 
     // delete 1-4 neighbors if they are not flagged in dflag
 
@@ -894,8 +882,9 @@
    when find one, increment nspecial count for that atom
 ------------------------------------------------------------------------- */
 
-void Special::ring_one(int ndatum, char *cbuf)
+void Special::ring_one(int ndatum, char *cbuf, void *ptr)
 {
+  Special *sptr = (Special *) ptr;
   Atom *atom = sptr->atom;
   int **nspecial = atom->nspecial;
   int nlocal = atom->nlocal;
@@ -914,8 +903,9 @@
    when find one, add 1st-atom tag to onetwo list for 2nd atom
 ------------------------------------------------------------------------- */
 
-void Special::ring_two(int ndatum, char *cbuf)
+void Special::ring_two(int ndatum, char *cbuf, void *ptr)
 {
+  Special *sptr = (Special *) ptr;
   Atom *atom = sptr->atom;
   int nlocal = atom->nlocal;
 
@@ -937,8 +927,9 @@
      subtracting one since my list will contain original atom
 ------------------------------------------------------------------------- */
 
-void Special::ring_three(int ndatum, char *cbuf)
+void Special::ring_three(int ndatum, char *cbuf, void *ptr)
 {
+  Special *sptr = (Special *) ptr;
   Atom *atom = sptr->atom;
   int **nspecial = atom->nspecial;
   int nlocal = atom->nlocal;
@@ -968,8 +959,9 @@
     this process may include duplicates but they will be culled later
 ------------------------------------------------------------------------- */
 
-void Special::ring_four(int ndatum, char *cbuf)
+void Special::ring_four(int ndatum, char *cbuf, void *ptr)
 {
+  Special *sptr = (Special *) ptr;
   Atom *atom = sptr->atom;
   int **nspecial = atom->nspecial;
   int nlocal = atom->nlocal;
@@ -1004,8 +996,9 @@
      may include duplicates and original atom but they will be culled later
 ------------------------------------------------------------------------- */
 
-void Special::ring_five(int ndatum, char *cbuf)
+void Special::ring_five(int ndatum, char *cbuf, void *ptr)
 {
+  Special *sptr = (Special *) ptr;
   Atom *atom = sptr->atom;
   int **nspecial = atom->nspecial;
   int nlocal = atom->nlocal;
@@ -1033,8 +1026,9 @@
      this process may include duplicates but they will be culled later
 ------------------------------------------------------------------------- */
 
-void Special::ring_six(int ndatum, char *cbuf)
+void Special::ring_six(int ndatum, char *cbuf, void *ptr)
 {
+  Special *sptr = (Special *) ptr;
   Atom *atom = sptr->atom;
   int **nspecial = atom->nspecial;
   int nlocal = atom->nlocal;
@@ -1065,8 +1059,9 @@
    when find one, scan its 1-3 neigh list and mark I,J as in an angle
 ------------------------------------------------------------------------- */
 
-void Special::ring_seven(int ndatum, char *cbuf)
+void Special::ring_seven(int ndatum, char *cbuf, void *ptr)
 {
+  Special *sptr = (Special *) ptr;
   Atom *atom = sptr->atom;
   int **nspecial = atom->nspecial;
   int nlocal = atom->nlocal;
@@ -1105,8 +1100,9 @@
    when find one, scan its 1-4 neigh list and mark I,J as in a dihedral
 ------------------------------------------------------------------------- */
 
-void Special::ring_eight(int ndatum, char *cbuf)
+void Special::ring_eight(int ndatum, char *cbuf, void *ptr)
 {
+  Special *sptr = (Special *) ptr;
   Atom *atom = sptr->atom;
   int **nspecial = atom->nspecial;
   int nlocal = atom->nlocal;
diff -Naur lammps-19May17/src/special.h lammps-20Jun17/src/special.h
--- lammps-19May17/src/special.h	2015-07-24 09:50:34.000000000 -0600
+++ lammps-20Jun17/src/special.h	2017-06-15 11:13:46.229555000 -0600
@@ -39,18 +39,16 @@
   void combine();
   void fix_alteration();
 
-  // static variable for ring communication callback to access class data
   // callback functions for ring communication
 
-  static Special *sptr;
-  static void ring_one(int, char *);
-  static void ring_two(int, char *);
-  static void ring_three(int, char *);
-  static void ring_four(int, char *);
-  static void ring_five(int, char *);
-  static void ring_six(int, char *);
-  static void ring_seven(int, char *);
-  static void ring_eight(int, char *);
+  static void ring_one(int, char *, void *);
+  static void ring_two(int, char *, void *);
+  static void ring_three(int, char *, void *);
+  static void ring_four(int, char *, void *);
+  static void ring_five(int, char *, void *);
+  static void ring_six(int, char *, void *);
+  static void ring_seven(int, char *, void *);
+  static void ring_eight(int, char *, void *);
 };
 
 }
diff -Naur lammps-19May17/src/thermo.cpp lammps-20Jun17/src/thermo.cpp
--- lammps-19May17/src/thermo.cpp	2017-05-18 13:08:56.000000000 -0600
+++ lammps-20Jun17/src/thermo.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -403,6 +403,15 @@
 }
 
 /* ----------------------------------------------------------------------
+   call function to compute property
+------------------------------------------------------------------------- */
+
+void Thermo::call_vfunc(int ifield)
+{
+  (this->*vfunc[ifield])();
+}
+
+/* ----------------------------------------------------------------------
    check for lost atoms, return current number of atoms
 ------------------------------------------------------------------------- */
 
diff -Naur lammps-19May17/src/thermo.h lammps-20Jun17/src/thermo.h
--- lammps-19May17/src/thermo.h	2017-03-07 09:48:20.000000000 -0700
+++ lammps-20Jun17/src/thermo.h	2017-06-15 09:50:15.051966000 -0600
@@ -18,8 +18,13 @@
 
 namespace LAMMPS_NS {
 
+class DumpNetCDF;
+class DumpNetCDFMPIIO;
+
 class Thermo : protected Pointers {
   friend class MinCG;                  // accesses compute_pe
+  friend class DumpNetCDF;             // accesses thermo properties
+  friend class DumpNetCDFMPIIO;        // accesses thermo properties
 
  public:
   char *style;
@@ -112,6 +117,7 @@
   typedef void (Thermo::*FnPtr)();
   void addfield(const char *, FnPtr, int);
   FnPtr *vfunc;                // list of ptrs to functions
+  void call_vfunc(int ifield);
 
   void compute_compute();      // functions that compute a single value
   void compute_fix();          // via calls to  Compute,Fix,Variable classes
diff -Naur lammps-19May17/src/velocity.cpp lammps-20Jun17/src/velocity.cpp
--- lammps-19May17/src/velocity.cpp	2016-11-04 11:01:14.000000000 -0600
+++ lammps-20Jun17/src/velocity.cpp	2017-06-15 09:50:15.051966000 -0600
@@ -68,6 +68,12 @@
   if (igroup == -1) error->all(FLERR,"Could not find velocity group ID");
   groupbit = group->bitmask[igroup];
 
+  // check if velocities of atoms in rigid bodies are updated
+
+  if (modify->check_rigid_group_overlap(groupbit))
+    error->warning(FLERR,"Changing velocities of atoms in rigid bodies. "
+                     "This has no effect unless rigid bodies are rebuild");
+
   // identify style
 
   if (strcmp(arg[1],"create") == 0) style = CREATE;
diff -Naur lammps-19May17/src/version.h lammps-20Jun17/src/version.h
--- lammps-19May17/src/version.h	2017-05-19 07:34:31.000000000 -0600
+++ lammps-20Jun17/src/version.h	2017-06-20 11:46:07.545979000 -0600
@@ -1 +1 @@
-#define LAMMPS_VERSION "19 May 2017"
+#define LAMMPS_VERSION "20 Jun 2017"
diff -Naur lammps-19May17/src/write_restart.cpp lammps-20Jun17/src/write_restart.cpp
--- lammps-19May17/src/write_restart.cpp	2017-06-20 13:59:16.153247421 -0600
+++ lammps-20Jun17/src/write_restart.cpp	2017-06-20 13:59:39.370939414 -0600
@@ -185,7 +185,7 @@
     if (strcmp(arg[iarg],"fileper") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal write_restart command");
       if (!multiproc)
-	error->all(FLERR,"Cannot use write_restart fileper "
+        error->all(FLERR,"Cannot use write_restart fileper "
                    "without % in restart file name");
       int nper = force->inumeric(FLERR,arg[iarg+1]);
       if (nper <= 0) error->all(FLERR,"Illegal write_restart command");
@@ -203,7 +203,7 @@
     } else if (strcmp(arg[iarg],"nfile") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal write_restart command");
       if (!multiproc)
-	error->all(FLERR,"Cannot use write_restart nfile "
+        error->all(FLERR,"Cannot use write_restart nfile "
                    "without % in restart file name");
       int nfile = force->inumeric(FLERR,arg[iarg+1]);
       if (nfile <= 0) error->all(FLERR,"Illegal write_restart command");