diff -Naur lammps-2May09/doc/fix_write_reax_bonds.txt lammps-6May09/doc/fix_write_reax_bonds.txt --- lammps-2May09/doc/fix_write_reax_bonds.txt 1969-12-31 17:00:00.000000000 -0700 +++ lammps-6May09/doc/fix_write_reax_bonds.txt 2009-04-30 15:46:49.000000000 -0600 @@ -0,0 +1,56 @@ +"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 + +fix write/reax/bonds command :h3 + +[Syntax:] + +fix ID group-ID write/reax/bonds Nevery filename :pre + +ID, group-ID are documented in "fix"_fix.html command :ulb,l +write/reax/bonds = style name of this fix command :l +Nevery = output interval in timesteps :l +filename = naem of output file + +[Examples:] + +fix 1 all write/reax/bonds 100 bonds.tatb + +[Description:] + +Write out the bond information computed by the +ReaxFF potential ("pair_style reax"_pair_reax.html). +During dynamics runs, the bond information is written +to {filename} on timesteps that are multiples of +{Nevery}, including timestep 0. No output is generated +during minimization runs. + +:line + +[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 +are relevant to this fix. This fix does not provide any compute +quantities. + +[Restrictions:] + +This fix requires that the "pair_style reax"_pair_reax.html be invoked. +This fix is part of the "reax" package. It is only enabled if +LAMMPS was built with that package, which also requires the REAX +library be built and linked with LAMMPS. See the "Making +LAMMPS"_Section_start.html#2_3 section for more info. + +[Related commands:] + +"pair_style reax"_pair_reax.html + +[Default:] + +none diff -Naur lammps-2May09/potentials/SiC_Erhart-Albe.tersoff lammps-6May09/potentials/SiC_Erhart-Albe.tersoff --- lammps-2May09/potentials/SiC_Erhart-Albe.tersoff 1969-12-31 17:00:00.000000000 -0700 +++ lammps-6May09/potentials/SiC_Erhart-Albe.tersoff 2009-05-05 11:18:23.000000000 -0600 @@ -0,0 +1,47 @@ +# Si and C mixture, parameterized for Tersoff potential +# this file is from ulomek(at)imm.rwth-aachen.de +# values are from Erhart/Albe - Phys Rev B, 71, 035211 (2005) + +# m=n=beta=1 +# R,D,gamma,c,d ->same +# lambda1=beta*sqrt(2*S) +# lambda2=beta*sqrt(2/S) +# lambda3=2*mu=0 +# costheta0=-h +# A=D0/(S-1)*exp(lambda1*r0) +# B=S*D0/(S-1)*exp(lambda2*r0) + +# Tersoff parameters for various elements and mixtures +# multiple entries can be added to this file, LAMMPS reads the ones it needs +# these entries are in LAMMPS "metal" units: +# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms +# other quantities are unitless + +# format of a single entry (one or more lines): +# element 1, element 2, element 3, +# m, gamma, lambda3, c, d, costheta0, n, +# beta, lambda2, B, R, D, lambda1, A + +C C C 1 0.11233 0 181.91 6.28433 -0.5556 1 + 1 1.93090093 175.426651 2 0.15 4.18426232 2019.8449 + +Si Si Si 1 0.114354 0 2.00494 0.81472 -0.259 1 + 1 1.53810493 219.521624 2.82 0.14 2.83318929 2145.7128 + +Si Si C 1 0.011877 0 273987 180.314 -0.68 0 + 0 0 0 2.4 0.2 0 0 + +Si C C 1 0.011877 0 273987 180.314 -0.68 1 + 1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144 + +C Si Si 1 0.011877 0 273987 180.314 -0.68 1 + 1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144 + +C Si C 1 0.11233 0 181.910 6.28433 -0.5556 0 + 0 0 0 2 0.15 0 0 + +C C Si 1 0.011877 0 273987 180.314 -0.68 0 + 0 0 0 2.4 0.2 0 0 + +Si C Si 1 0.114354 0 2.00494 0.81472 -0.259 0 + 0 0 0 2.82 0.14 0 0 diff -Naur lammps-2May09/src/variable.cpp lammps-6May09/src/variable.cpp --- lammps-2May09/src/variable.cpp 2009-04-28 13:46:52.000000000 -0600 +++ lammps-6May09/src/variable.cpp 2009-05-06 07:07:08.000000000 -0600 @@ -1444,7 +1444,7 @@ if (ptr2) { n = strlen(ptr2+1) + 1; arg3 = new char[n]; - strcpy(arg3,ptr1+1); + strcpy(arg3,ptr2+1); narg = 3; } else arg3 = NULL;