diff -Naur lammps-7Sep09/doc/dump.html lammps-14Sep09/doc/dump.html
--- lammps-7Sep09/doc/dump.html 2009-09-02 14:56:46.000000000 -0600
+++ lammps-14Sep09/doc/dump.html 2009-09-14 08:32:20.000000000 -0600
@@ -1,5 +1,5 @@
-LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands
+ LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands
@@ -163,7 +163,7 @@
package. Since the extended CFG format uses a single snapshot of the
system per file, a wild-card "*" must be included in the filename, as
discussed below. The list of atom attributes for style cfg must
-begin with "id tag xs ys zs", since these quantities are needed to
+begin with "id type xs ys zs", since these quantities are needed to
write the CFG files in the appropriate format (though the "id" and
"type" fields do not appear explicitly in the file). Any remaining
attributes will be stored as "auxiliary properties" in the CFG files.
diff -Naur lammps-7Sep09/doc/dump.txt lammps-14Sep09/doc/dump.txt
--- lammps-7Sep09/doc/dump.txt 2009-09-02 14:56:46.000000000 -0600
+++ lammps-14Sep09/doc/dump.txt 2009-09-14 08:32:20.000000000 -0600
@@ -1,4 +1,4 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+ "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
@@ -153,7 +153,7 @@
package. Since the extended CFG format uses a single snapshot of the
system per file, a wild-card "*" must be included in the filename, as
discussed below. The list of atom attributes for style {cfg} must
-begin with "id tag xs ys zs", since these quantities are needed to
+begin with "id type xs ys zs", since these quantities are needed to
write the CFG files in the appropriate format (though the "id" and
"type" fields do not appear explicitly in the file). Any remaining
attributes will be stored as "auxiliary properties" in the CFG files.
diff -Naur lammps-7Sep09/src/Makefile.lib lammps-14Sep09/src/Makefile.lib
--- lammps-7Sep09/src/Makefile.lib 2009-08-04 08:07:20.000000000 -0600
+++ lammps-14Sep09/src/Makefile.lib 2009-09-10 12:54:55.000000000 -0600
@@ -7,9 +7,9 @@
ROOT = lmp
EXE = lib$(ROOT)_$@.a
-SRC = angle.cpp angle_charmm.cpp angle_class2.cpp angle_cosine.cpp angle_cosine_delta.cpp angle_cosine_squared.cpp angle_harmonic.cpp angle_hybrid.cpp atom.cpp atom_vec.cpp atom_vec_angle.cpp atom_vec_atomic.cpp atom_vec_bond.cpp atom_vec_charge.cpp atom_vec_dipole.cpp atom_vec_dpd.cpp atom_vec_ellipsoid.cpp atom_vec_full.cpp atom_vec_granular.cpp atom_vec_hybrid.cpp atom_vec_molecular.cpp atom_vec_peri.cpp bond.cpp bond_class2.cpp bond_fene.cpp bond_fene_expand.cpp bond_harmonic.cpp bond_hybrid.cpp bond_morse.cpp bond_nonlinear.cpp bond_quartic.cpp change_box.cpp comm.cpp compute.cpp compute_centro_atom.cpp compute_cna_atom.cpp compute_coord_atom.cpp compute_damage_atom.cpp compute_displace_atom.cpp compute_erotate_asphere.cpp compute_erotate_sphere.cpp compute_group_group.cpp compute_heat_flux.cpp compute_ke.cpp compute_ke_atom.cpp compute_pe.cpp compute_pe_atom.cpp compute_pressure.cpp compute_reduce.cpp compute_reduce_region.cpp compute_stress_atom.cpp compute_temp.cpp compute_temp_asphere.cpp compute_temp_com.cpp compute_temp_deform.cpp compute_temp_partial.cpp compute_temp_profile.cpp compute_temp_ramp.cpp compute_temp_region.cpp compute_temp_sphere.cpp create_atoms.cpp create_box.cpp delete_atoms.cpp delete_bonds.cpp dihedral.cpp dihedral_charmm.cpp dihedral_class2.cpp dihedral_harmonic.cpp dihedral_helix.cpp dihedral_hybrid.cpp dihedral_multi_harmonic.cpp dihedral_opls.cpp displace_atoms.cpp displace_box.cpp domain.cpp dump.cpp dump_atom.cpp dump_bond.cpp dump_custom.cpp dump_dcd.cpp dump_xtc.cpp dump_xyz.cpp error.cpp ewald.cpp fft3d.cpp fft3d_wrap.cpp finish.cpp fix.cpp fix_add_force.cpp fix_ave_atom.cpp fix_ave_force.cpp fix_ave_spatial.cpp fix_ave_time.cpp fix_bond_break.cpp fix_bond_create.cpp fix_bond_swap.cpp fix_box_relax.cpp fix_com.cpp fix_coord_original.cpp fix_deform.cpp fix_deposit.cpp fix_drag.cpp fix_dt_reset.cpp fix_efield.cpp fix_enforce2d.cpp fix_evaporate.cpp fix_freeze.cpp fix_gravity.cpp fix_gyration.cpp fix_heat.cpp fix_indent.cpp fix_langevin.cpp fix_line_force.cpp fix_minimize.cpp fix_momentum.cpp fix_msd.cpp fix_nph.cpp fix_npt.cpp fix_npt_asphere.cpp fix_npt_sphere.cpp fix_nve.cpp fix_nve_asphere.cpp fix_nve_limit.cpp fix_nve_noforce.cpp fix_nve_sphere.cpp fix_nvt.cpp fix_nvt_asphere.cpp fix_nvt_sllod.cpp fix_nvt_sphere.cpp fix_orient_fcc.cpp fix_peri_neigh.cpp fix_plane_force.cpp fix_pour.cpp fix_press_berendsen.cpp fix_print.cpp fix_rdf.cpp fix_recenter.cpp fix_respa.cpp fix_rigid.cpp fix_set_force.cpp fix_shake.cpp fix_shear_history.cpp fix_spring.cpp fix_spring_rg.cpp fix_spring_self.cpp fix_temp_berendsen.cpp fix_temp_rescale.cpp fix_thermal_conductivity.cpp fix_tmd.cpp fix_ttm.cpp fix_viscosity.cpp fix_viscous.cpp fix_wall_gran.cpp fix_wall_lj126.cpp fix_wall_lj93.cpp fix_wall_reflect.cpp fix_wiggle.cpp force.cpp group.cpp improper.cpp improper_class2.cpp improper_cvff.cpp improper_harmonic.cpp improper_hybrid.cpp input.cpp integrate.cpp kspace.cpp lammps.cpp lattice.cpp library.cpp memory.cpp min.cpp min_cg.cpp min_sd.cpp minimize.cpp modify.cpp neigh_bond.cpp neigh_derive.cpp neigh_full.cpp neigh_gran.cpp neigh_half_bin.cpp neigh_half_multi.cpp neigh_half_nsq.cpp neigh_list.cpp neigh_request.cpp neigh_respa.cpp neigh_stencil.cpp neighbor.cpp output.cpp pack.cpp pair.cpp pair_airebo.cpp pair_born_coul_long.cpp pair_buck.cpp pair_buck_coul_cut.cpp pair_buck_coul_long.cpp pair_colloid.cpp pair_coul_cut.cpp pair_coul_debye.cpp pair_coul_long.cpp pair_dipole_cut.cpp pair_dpd.cpp pair_eam.cpp pair_eam_alloy.cpp pair_eam_alloy_opt.cpp pair_eam_fs.cpp pair_eam_fs_opt.cpp pair_eam_opt.cpp pair_gayberne.cpp pair_gran_hertz_history.cpp pair_gran_hooke.cpp pair_gran_hooke_history.cpp pair_hybrid.cpp pair_hybrid_overlay.cpp pair_lj_charmm_coul_charmm.cpp pair_lj_charmm_coul_charmm_implicit.cpp pair_lj_charmm_coul_long.cpp pair_lj_charmm_coul_long_opt.cpp pair_lj_class2.cpp pair_lj_class2_coul_cut.cpp pair_lj_class2_coul_long.cpp pair_lj_cut.cpp pair_lj_cut_coul_cut.cpp pair_lj_cut_coul_debye.cpp pair_lj_cut_coul_long.cpp pair_lj_cut_coul_long_tip4p.cpp pair_lj_cut_opt.cpp pair_lj_expand.cpp pair_lj_gromacs.cpp pair_lj_gromacs_coul_gromacs.cpp pair_lj_smooth.cpp pair_lubricate.cpp pair_morse.cpp pair_morse_opt.cpp pair_peri_pmb.cpp pair_resquared.cpp pair_soft.cpp pair_sw.cpp pair_table.cpp pair_tersoff.cpp pair_tersoff_zbl.cpp pair_yukawa.cpp pppm.cpp pppm_tip4p.cpp random_mars.cpp random_park.cpp read_data.cpp read_restart.cpp region.cpp region_block.cpp region_cone.cpp region_cylinder.cpp region_intersect.cpp region_prism.cpp region_sphere.cpp region_union.cpp remap.cpp remap_wrap.cpp replicate.cpp respa.cpp run.cpp set.cpp shell.cpp special.cpp temper.cpp thermo.cpp timer.cpp universe.cpp update.cpp variable.cpp velocity.cpp verlet.cpp write_restart.cpp xdr_compat.cpp
+SRC = angle.cpp angle_charmm.cpp angle_class2.cpp angle_cosine.cpp angle_cosine_delta.cpp angle_cosine_squared.cpp angle_harmonic.cpp angle_hybrid.cpp angle_table.cpp atom.cpp atom_vec.cpp atom_vec_angle.cpp atom_vec_atomic.cpp atom_vec_bond.cpp atom_vec_charge.cpp atom_vec_dipole.cpp atom_vec_dpd.cpp atom_vec_ellipsoid.cpp atom_vec_full.cpp atom_vec_granular.cpp atom_vec_hybrid.cpp atom_vec_molecular.cpp atom_vec_peri.cpp bond.cpp bond_class2.cpp bond_fene.cpp bond_fene_expand.cpp bond_harmonic.cpp bond_hybrid.cpp bond_morse.cpp bond_nonlinear.cpp bond_quartic.cpp bond_table.cpp change_box.cpp comm.cpp compute.cpp compute_centro_atom.cpp compute_cna_atom.cpp compute_coord_atom.cpp compute_damage_atom.cpp compute_displace_atom.cpp compute_erotate_asphere.cpp compute_erotate_sphere.cpp compute_group_group.cpp compute_heat_flux.cpp compute_ke.cpp compute_ke_atom.cpp compute_pe.cpp compute_pe_atom.cpp compute_pressure.cpp compute_reduce.cpp compute_reduce_region.cpp compute_stress_atom.cpp compute_temp.cpp compute_temp_asphere.cpp compute_temp_com.cpp compute_temp_deform.cpp compute_temp_partial.cpp compute_temp_profile.cpp compute_temp_ramp.cpp compute_temp_region.cpp compute_temp_sphere.cpp create_atoms.cpp create_box.cpp delete_atoms.cpp delete_bonds.cpp dihedral.cpp dihedral_charmm.cpp dihedral_class2.cpp dihedral_harmonic.cpp dihedral_helix.cpp dihedral_hybrid.cpp dihedral_multi_harmonic.cpp dihedral_opls.cpp displace_atoms.cpp displace_box.cpp domain.cpp dump.cpp dump_atom.cpp dump_bond.cpp dump_cfg.cpp dump_custom.cpp dump_dcd.cpp dump_xtc.cpp dump_xyz.cpp error.cpp ewald.cpp fft3d.cpp fft3d_wrap.cpp finish.cpp fix.cpp fix_add_force.cpp fix_ave_atom.cpp fix_ave_force.cpp fix_ave_spatial.cpp fix_ave_time.cpp fix_bond_break.cpp fix_bond_create.cpp fix_bond_swap.cpp fix_box_relax.cpp fix_com.cpp fix_coord_original.cpp fix_deform.cpp fix_deposit.cpp fix_drag.cpp fix_dt_reset.cpp fix_efield.cpp fix_enforce2d.cpp fix_evaporate.cpp fix_freeze.cpp fix_gravity.cpp fix_gyration.cpp fix_heat.cpp fix_indent.cpp fix_langevin.cpp fix_line_force.cpp fix_minimize.cpp fix_momentum.cpp fix_msd.cpp fix_nph.cpp fix_npt.cpp fix_npt_asphere.cpp fix_npt_sphere.cpp fix_nve.cpp fix_nve_asphere.cpp fix_nve_limit.cpp fix_nve_noforce.cpp fix_nve_sphere.cpp fix_nvt.cpp fix_nvt_asphere.cpp fix_nvt_sllod.cpp fix_nvt_sphere.cpp fix_orient_fcc.cpp fix_peri_neigh.cpp fix_plane_force.cpp fix_poems.cpp fix_pour.cpp fix_press_berendsen.cpp fix_print.cpp fix_rdf.cpp fix_reax_bonds.cpp fix_recenter.cpp fix_respa.cpp fix_rigid.cpp fix_set_force.cpp fix_shake.cpp fix_shear_history.cpp fix_spring.cpp fix_spring_rg.cpp fix_spring_self.cpp fix_temp_berendsen.cpp fix_temp_rescale.cpp fix_thermal_conductivity.cpp fix_tmd.cpp fix_ttm.cpp fix_viscosity.cpp fix_viscous.cpp fix_wall_gran.cpp fix_wall_lj126.cpp fix_wall_lj93.cpp fix_wall_reflect.cpp fix_wiggle.cpp force.cpp group.cpp improper.cpp improper_class2.cpp improper_cvff.cpp improper_harmonic.cpp improper_hybrid.cpp input.cpp integrate.cpp kspace.cpp lammps.cpp lattice.cpp library.cpp memory.cpp min.cpp min_cg.cpp min_linesearch.cpp min_sd.cpp minimize.cpp modify.cpp neigh_bond.cpp neigh_derive.cpp neigh_full.cpp neigh_gran.cpp neigh_half_bin.cpp neigh_half_multi.cpp neigh_half_nsq.cpp neigh_list.cpp neigh_request.cpp neigh_respa.cpp neigh_stencil.cpp neighbor.cpp output.cpp pack.cpp pair.cpp pair_airebo.cpp pair_born_coul_long.cpp pair_buck.cpp pair_buck_coul_cut.cpp pair_buck_coul_long.cpp pair_colloid.cpp pair_coul_cut.cpp pair_coul_debye.cpp pair_coul_long.cpp pair_dipole_cut.cpp pair_dpd.cpp pair_eam.cpp pair_eam_alloy.cpp pair_eam_alloy_opt.cpp pair_eam_fs.cpp pair_eam_fs_opt.cpp pair_eam_opt.cpp pair_gayberne.cpp pair_gran_hertz_history.cpp pair_gran_hooke.cpp pair_gran_hooke_history.cpp pair_hybrid.cpp pair_hybrid_overlay.cpp pair_lj96_cut.cpp pair_lj_charmm_coul_charmm.cpp pair_lj_charmm_coul_charmm_implicit.cpp pair_lj_charmm_coul_long.cpp pair_lj_charmm_coul_long_opt.cpp pair_lj_class2.cpp pair_lj_class2_coul_cut.cpp pair_lj_class2_coul_long.cpp pair_lj_cut.cpp pair_lj_cut_coul_cut.cpp pair_lj_cut_coul_debye.cpp pair_lj_cut_coul_long.cpp pair_lj_cut_coul_long_tip4p.cpp pair_lj_cut_opt.cpp pair_lj_expand.cpp pair_lj_gromacs.cpp pair_lj_gromacs_coul_gromacs.cpp pair_lj_smooth.cpp pair_lubricate.cpp pair_meam.cpp pair_morse.cpp pair_morse_opt.cpp pair_peri_pmb.cpp pair_reax.cpp pair_resquared.cpp pair_soft.cpp pair_sw.cpp pair_table.cpp pair_tersoff.cpp pair_tersoff_zbl.cpp pair_yukawa.cpp pppm.cpp pppm_tip4p.cpp random_mars.cpp random_park.cpp read_data.cpp read_restart.cpp region.cpp region_block.cpp region_cone.cpp region_cylinder.cpp region_intersect.cpp region_prism.cpp region_sphere.cpp region_union.cpp remap.cpp remap_wrap.cpp replicate.cpp respa.cpp run.cpp set.cpp shell.cpp special.cpp temper.cpp thermo.cpp timer.cpp universe.cpp update.cpp variable.cpp velocity.cpp verlet.cpp write_restart.cpp xdr_compat.cpp
-INC = angle.h angle_charmm.h angle_class2.h angle_cosine.h angle_cosine_delta.h angle_cosine_squared.h angle_harmonic.h angle_hybrid.h atom.h atom_vec.h atom_vec_angle.h atom_vec_atomic.h atom_vec_bond.h atom_vec_charge.h atom_vec_dipole.h atom_vec_dpd.h atom_vec_ellipsoid.h atom_vec_full.h atom_vec_granular.h atom_vec_hybrid.h atom_vec_molecular.h atom_vec_peri.h bond.h bond_class2.h bond_fene.h bond_fene_expand.h bond_harmonic.h bond_hybrid.h bond_morse.h bond_nonlinear.h bond_quartic.h change_box.h comm.h compute.h compute_centro_atom.h compute_cna_atom.h compute_coord_atom.h compute_damage_atom.h compute_displace_atom.h compute_erotate_asphere.h compute_erotate_sphere.h compute_group_group.h compute_heat_flux.h compute_ke.h compute_ke_atom.h compute_pe.h compute_pe_atom.h compute_pressure.h compute_reduce.h compute_reduce_region.h compute_stress_atom.h compute_temp.h compute_temp_asphere.h compute_temp_com.h compute_temp_deform.h compute_temp_partial.h compute_temp_profile.h compute_temp_ramp.h compute_temp_region.h compute_temp_sphere.h create_atoms.h create_box.h delete_atoms.h delete_bonds.h dihedral.h dihedral_charmm.h dihedral_class2.h dihedral_harmonic.h dihedral_helix.h dihedral_hybrid.h dihedral_multi_harmonic.h dihedral_opls.h displace_atoms.h displace_box.h domain.h dump.h dump_atom.h dump_bond.h dump_custom.h dump_dcd.h dump_xtc.h dump_xyz.h error.h ewald.h fft3d.h fft3d_wrap.h finish.h fix.h fix_add_force.h fix_ave_atom.h fix_ave_force.h fix_ave_spatial.h fix_ave_time.h fix_bond_break.h fix_bond_create.h fix_bond_swap.h fix_box_relax.h fix_com.h fix_coord_original.h fix_deform.h fix_deposit.h fix_drag.h fix_dt_reset.h fix_efield.h fix_enforce2d.h fix_evaporate.h fix_freeze.h fix_gravity.h fix_gyration.h fix_heat.h fix_indent.h fix_langevin.h fix_line_force.h fix_minimize.h fix_momentum.h fix_msd.h fix_nph.h fix_npt.h fix_npt_asphere.h fix_npt_sphere.h fix_nve.h fix_nve_asphere.h fix_nve_limit.h fix_nve_noforce.h fix_nve_sphere.h fix_nvt.h fix_nvt_asphere.h fix_nvt_sllod.h fix_nvt_sphere.h fix_orient_fcc.h fix_peri_neigh.h fix_plane_force.h fix_pour.h fix_press_berendsen.h fix_print.h fix_rdf.h fix_recenter.h fix_respa.h fix_rigid.h fix_set_force.h fix_shake.h fix_shear_history.h fix_spring.h fix_spring_rg.h fix_spring_self.h fix_temp_berendsen.h fix_temp_rescale.h fix_thermal_conductivity.h fix_tmd.h fix_ttm.h fix_viscosity.h fix_viscous.h fix_wall_gran.h fix_wall_lj126.h fix_wall_lj93.h fix_wall_reflect.h fix_wiggle.h force.h group.h improper.h improper_class2.h improper_cvff.h improper_harmonic.h improper_hybrid.h input.h integrate.h kspace.h lammps.h lattice.h library.h math_extra.h memory.h min.h min_cg.h min_sd.h minimize.h modify.h neigh_list.h neigh_request.h neighbor.h output.h pack.h pair.h pair_airebo.h pair_born_coul_long.h pair_buck.h pair_buck_coul_cut.h pair_buck_coul_long.h pair_colloid.h pair_coul_cut.h pair_coul_debye.h pair_coul_long.h pair_dipole_cut.h pair_dpd.h pair_eam.h pair_eam_alloy.h pair_eam_alloy_opt.h pair_eam_fs.h pair_eam_fs_opt.h pair_eam_opt.h pair_gayberne.h pair_gran_hertz_history.h pair_gran_hooke.h pair_gran_hooke_history.h pair_hybrid.h pair_hybrid_overlay.h pair_lj_charmm_coul_charmm.h pair_lj_charmm_coul_charmm_implicit.h pair_lj_charmm_coul_long.h pair_lj_charmm_coul_long_opt.h pair_lj_class2.h pair_lj_class2_coul_cut.h pair_lj_class2_coul_long.h pair_lj_cut.h pair_lj_cut_coul_cut.h pair_lj_cut_coul_debye.h pair_lj_cut_coul_long.h pair_lj_cut_coul_long_tip4p.h pair_lj_cut_opt.h pair_lj_expand.h pair_lj_gromacs.h pair_lj_gromacs_coul_gromacs.h pair_lj_smooth.h pair_lubricate.h pair_morse.h pair_morse_opt.h pair_peri_pmb.h pair_resquared.h pair_soft.h pair_sw.h pair_table.h pair_tersoff.h pair_tersoff_zbl.h pair_yukawa.h pointers.h pppm.h pppm_tip4p.h random_mars.h random_park.h read_data.h read_restart.h region.h region_block.h region_cone.h region_cylinder.h region_intersect.h region_prism.h region_sphere.h region_union.h remap.h remap_wrap.h replicate.h respa.h run.h set.h shell.h special.h style.h style_asphere.h style_class2.h style_colloid.h style_dipole.h style_dpd.h style_granular.h style_kspace.h style_manybody.h style_meam.h style_molecule.h style_opt.h style_peri.h style_poems.h style_reax.h style_user.h style_user_ackland.h style_user_cg_cmm.h style_user_ewaldn.h style_user_packages.h style_user_smd.h style_xtc.h temper.h thermo.h timer.h universe.h update.h variable.h velocity.h verlet.h write_restart.h xdr_compat.h
+INC = angle.h angle_charmm.h angle_class2.h angle_cosine.h angle_cosine_delta.h angle_cosine_squared.h angle_harmonic.h angle_hybrid.h angle_table.h atom.h atom_vec.h atom_vec_angle.h atom_vec_atomic.h atom_vec_bond.h atom_vec_charge.h atom_vec_dipole.h atom_vec_dpd.h atom_vec_ellipsoid.h atom_vec_full.h atom_vec_granular.h atom_vec_hybrid.h atom_vec_molecular.h atom_vec_peri.h bond.h bond_class2.h bond_fene.h bond_fene_expand.h bond_harmonic.h bond_hybrid.h bond_morse.h bond_nonlinear.h bond_quartic.h bond_table.h change_box.h comm.h compute.h compute_centro_atom.h compute_cna_atom.h compute_coord_atom.h compute_damage_atom.h compute_displace_atom.h compute_erotate_asphere.h compute_erotate_sphere.h compute_group_group.h compute_heat_flux.h compute_ke.h compute_ke_atom.h compute_pe.h compute_pe_atom.h compute_pressure.h compute_reduce.h compute_reduce_region.h compute_stress_atom.h compute_temp.h compute_temp_asphere.h compute_temp_com.h compute_temp_deform.h compute_temp_partial.h compute_temp_profile.h compute_temp_ramp.h compute_temp_region.h compute_temp_sphere.h create_atoms.h create_box.h delete_atoms.h delete_bonds.h dihedral.h dihedral_charmm.h dihedral_class2.h dihedral_harmonic.h dihedral_helix.h dihedral_hybrid.h dihedral_multi_harmonic.h dihedral_opls.h displace_atoms.h displace_box.h domain.h dump.h dump_atom.h dump_bond.h dump_cfg.h dump_custom.h dump_dcd.h dump_xtc.h dump_xyz.h error.h ewald.h fft3d.h fft3d_wrap.h finish.h fix.h fix_add_force.h fix_ave_atom.h fix_ave_force.h fix_ave_spatial.h fix_ave_time.h fix_bond_break.h fix_bond_create.h fix_bond_swap.h fix_box_relax.h fix_com.h fix_coord_original.h fix_deform.h fix_deposit.h fix_drag.h fix_dt_reset.h fix_efield.h fix_enforce2d.h fix_evaporate.h fix_freeze.h fix_gravity.h fix_gyration.h fix_heat.h fix_indent.h fix_langevin.h fix_line_force.h fix_minimize.h fix_momentum.h fix_msd.h fix_nph.h fix_npt.h fix_npt_asphere.h fix_npt_sphere.h fix_nve.h fix_nve_asphere.h fix_nve_limit.h fix_nve_noforce.h fix_nve_sphere.h fix_nvt.h fix_nvt_asphere.h fix_nvt_sllod.h fix_nvt_sphere.h fix_orient_fcc.h fix_peri_neigh.h fix_plane_force.h fix_poems.h fix_pour.h fix_press_berendsen.h fix_print.h fix_rdf.h fix_reax_bonds.h fix_recenter.h fix_respa.h fix_rigid.h fix_set_force.h fix_shake.h fix_shear_history.h fix_spring.h fix_spring_rg.h fix_spring_self.h fix_temp_berendsen.h fix_temp_rescale.h fix_thermal_conductivity.h fix_tmd.h fix_ttm.h fix_viscosity.h fix_viscous.h fix_wall_gran.h fix_wall_lj126.h fix_wall_lj93.h fix_wall_reflect.h fix_wiggle.h force.h group.h improper.h improper_class2.h improper_cvff.h improper_harmonic.h improper_hybrid.h input.h integrate.h kspace.h lammps.h lattice.h library.h math_extra.h memory.h min.h min_cg.h min_linesearch.h min_sd.h minimize.h modify.h neigh_list.h neigh_request.h neighbor.h output.h pack.h pair.h pair_airebo.h pair_born_coul_long.h pair_buck.h pair_buck_coul_cut.h pair_buck_coul_long.h pair_colloid.h pair_coul_cut.h pair_coul_debye.h pair_coul_long.h pair_dipole_cut.h pair_dpd.h pair_eam.h pair_eam_alloy.h pair_eam_alloy_opt.h pair_eam_fs.h pair_eam_fs_opt.h pair_eam_opt.h pair_gayberne.h pair_gran_hertz_history.h pair_gran_hooke.h pair_gran_hooke_history.h pair_hybrid.h pair_hybrid_overlay.h pair_lj96_cut.h pair_lj_charmm_coul_charmm.h pair_lj_charmm_coul_charmm_implicit.h pair_lj_charmm_coul_long.h pair_lj_charmm_coul_long_opt.h pair_lj_class2.h pair_lj_class2_coul_cut.h pair_lj_class2_coul_long.h pair_lj_cut.h pair_lj_cut_coul_cut.h pair_lj_cut_coul_debye.h pair_lj_cut_coul_long.h pair_lj_cut_coul_long_tip4p.h pair_lj_cut_opt.h pair_lj_expand.h pair_lj_gromacs.h pair_lj_gromacs_coul_gromacs.h pair_lj_smooth.h pair_lubricate.h pair_meam.h pair_morse.h pair_morse_opt.h pair_peri_pmb.h pair_reax.h pair_reax_fortran.h pair_resquared.h pair_soft.h pair_sw.h pair_table.h pair_tersoff.h pair_tersoff_zbl.h pair_yukawa.h pointers.h pppm.h pppm_tip4p.h random_mars.h random_park.h read_data.h read_restart.h region.h region_block.h region_cone.h region_cylinder.h region_intersect.h region_prism.h region_sphere.h region_union.h remap.h remap_wrap.h replicate.h respa.h run.h set.h shell.h special.h style.h style_asphere.h style_class2.h style_colloid.h style_dipole.h style_dpd.h style_gpu.h style_granular.h style_kspace.h style_manybody.h style_meam.h style_molecule.h style_opt.h style_peri.h style_poems.h style_reax.h style_user.h style_user_ackland.h style_user_atc.h style_user_cg_cmm.h style_user_ewaldn.h style_user_packages.h style_user_smd.h style_xtc.h temper.h thermo.h timer.h universe.h update.h variable.h velocity.h verlet.h write_restart.h xdr_compat.h
OBJ = $(SRC:.cpp=.o)
diff -Naur lammps-7Sep09/src/output.cpp lammps-14Sep09/src/output.cpp
--- lammps-7Sep09/src/output.cpp 2009-08-21 13:05:42.000000000 -0600
+++ lammps-14Sep09/src/output.cpp 2009-09-14 08:54:09.000000000 -0600
@@ -133,11 +133,12 @@
// will not write on last step of run unless multiple of every
// set next_dump_any to smallest next_dump
// if no dumps, set next_dump_any to last+1 so will not influence next
- // dump custom may invoke computes so wrap with clear/add
+ // dump custom/cfg may invoke computes so wrap with clear/add
if (ndump && update->restrict_output == 0) {
for (int idump = 0; idump < ndump; idump++) {
- if (strcmp(dump[idump]->style,"custom") == 0)
+ if (strcmp(dump[idump]->style,"custom") == 0 ||
+ strcmp(dump[idump]->style,"cfg") == 0)
modify->clearstep_compute();
if ((ntimestep % dump_every[idump] == 0 &&
last_dump[idump] != ntimestep) || last_dump[idump] < 0) {
@@ -146,7 +147,8 @@
}
next_dump[idump] =
(ntimestep/dump_every[idump])*dump_every[idump] + dump_every[idump];
- if (strcmp(dump[idump]->style,"custom") == 0)
+ if (strcmp(dump[idump]->style,"custom") == 0 ||
+ strcmp(dump[idump]->style,"cfg") == 0)
modify->addstep_compute(next_dump[idump]);
if (idump) next_dump_any = MYMIN(next_dump_any,next_dump[idump]);
else next_dump_any = next_dump[0];
@@ -199,17 +201,19 @@
void Output::write(int ntimestep)
{
// next_dump does not force output on last step of run
- // dump custom may invoke computes so wrap with clear/add
+ // dump custom/cfg may invoke computes so wrap with clear/add
if (next_dump_any == ntimestep) {
for (int idump = 0; idump < ndump; idump++) {
if (next_dump[idump] == ntimestep && last_dump[idump] != ntimestep) {
- if (strcmp(dump[idump]->style,"custom") == 0)
+ if (strcmp(dump[idump]->style,"custom") == 0 ||
+ strcmp(dump[idump]->style,"cfg") == 0)
modify->clearstep_compute();
dump[idump]->write();
last_dump[idump] = ntimestep;
next_dump[idump] += dump_every[idump];
- if (strcmp(dump[idump]->style,"custom") == 0)
+ if (strcmp(dump[idump]->style,"custom") == 0 ||
+ strcmp(dump[idump]->style,"cfg") == 0)
modify->addstep_compute(next_dump[idump]);
}
if (idump) next_dump_any = MYMIN(next_dump_any,next_dump[idump]);