forked from lijiext/lammps
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:
parent
ad75964dc2
commit
ca774da826
src/USER-REAXC
|
@ -82,6 +82,9 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
|
||||||
system->my_atoms = NULL;
|
system->my_atoms = NULL;
|
||||||
|
|
||||||
fix_reax = 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_vdwl += evdwl;
|
||||||
eng_coul += ecoul;
|
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();
|
if (vflag_fdotr) virial_compute();
|
||||||
|
|
Loading…
Reference in New Issue