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

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This commit is contained in:
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_stress_atom.cpp
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@ -170,7 +170,7 @@ void ComputeStressAtom::compute_peratom()
// add in per-atom contributions from each force
if (pairflag && force->pair) {
if (pairflag && force->pair && force->pair->compute_flag) {
double **vatom = force->pair->vatom;
for (i = 0; i < npair; i++)
for (j = 0; j < 6; j++)
@ -205,7 +205,7 @@ void ComputeStressAtom::compute_peratom()
stress[i][j] += vatom[i][j];
}
if (kspaceflag && force->kspace) {
if (kspaceflag && force->kspace && force->kspace->compute_flag) {
double **vatom = force->kspace->vatom;
for (i = 0; i < nkspace; i++)
for (j = 0; j < 6; j++)