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Modified pair_style reax/c 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5152 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2010-10-26 20:57:25 +00:00
parent ad75964dc2
commit ca774da826
1 changed files with 21 additions and 0 deletions
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21
src/USER-REAXC/pair_reax_c.cpp
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@ -82,6 +82,9 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
system->my_atoms = NULL;
fix_reax = NULL;
nextra = 14;
pvector = new double[nextra];
}
/* ---------------------------------------------------------------------- */
@ -381,6 +384,24 @@ void PairReaxC::compute(int eflag, int vflag)
eng_vdwl += evdwl;
eng_coul += ecoul;
// 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_compute();