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must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0

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Axel Kohlmeyer
2020-05-21 11:05:16 -04:00
parent 2371db3242
commit 799b676f89
3 changed files with 7 additions and 7 deletions
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4
src/compute_pe_atom.cpp
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@ -119,7 +119,7 @@ void ComputePEAtom::compute_peratom()
// add in per-atom contributions from each force
if (pairflag && force->pair) {
if (pairflag && force->pair && force->pair->compute_flag) {
double *eatom = force->pair->eatom;
for (i = 0; i < npair; i++) energy[i] += eatom[i];
}
@ -144,7 +144,7 @@ void ComputePEAtom::compute_peratom()
for (i = 0; i < nbond; i++) energy[i] += eatom[i];
}
if (kspaceflag && force->kspace) {
if (kspaceflag && force->kspace && force->kspace->compute_flag) {
double *eatom = force->kspace->eatom;
for (i = 0; i < nkspace; i++) energy[i] += eatom[i];
}