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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4609 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-08-28 00:01:35 +00:00
parent 95bbf0e1be
commit 8431dcc356
1 changed files with 6 additions and 6 deletions
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12
src/REAX/pair_reax.cpp
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@ -118,7 +118,8 @@ void PairREAX::compute(int eflag, int vflag)
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
else evflag = vflag_fdotr = eflag_global = vflag_global =
eflag_atom = vflag_atom = 0;
if (vflag_global) FORTRAN(cbkvirial, CBKVIRIAL).Lvirial = 1;
else FORTRAN(cbkvirial, CBKVIRIAL).Lvirial = 0;
@ -181,8 +182,7 @@ void PairREAX::compute(int eflag, int vflag)
// extract global and per-atom energy from ReaxFF Fortran
// compute_charge already contributed to eatom
if (eflag && eflag_global) {
// output_itemized_energy(energy_charge_equilibration);
if (eflag_global) {
evdwl += FORTRAN(cbkenergies, CBKENERGIES).eb;
evdwl += FORTRAN(cbkenergies, CBKENERGIES).ea;
evdwl += FORTRAN(cbkenergies, CBKENERGIES).elp;
@ -203,7 +203,7 @@ void PairREAX::compute(int eflag, int vflag)
eng_coul += ecoul;
}
if (eflag && eflag_atom) {
if (eflag_atom) {
int ntotal = atom->nlocal + atom->nghost;
for (i = 0; i < ntotal; i++)
eatom[i] += FORTRAN(cbkd,CBKD).estrain[i];
@ -211,7 +211,7 @@ void PairREAX::compute(int eflag, int vflag)
// extract global and per-atom virial from ReaxFF Fortran
if (vflag && vflag_global) {
if (vflag_global) {
virial[0] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[0];
virial[1] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[1];
virial[2] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[2];
@ -220,7 +220,7 @@ void PairREAX::compute(int eflag, int vflag)
virial[5] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[5];
}
if (vflag && vflag_atom) {
if (vflag_atom) {
int ntotal = atom->nlocal + atom->nghost;
j = 0;
for (i = 0; i < ntotal; i++) {