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Bugfix from @ndtrung81 for indexing bug when tallying per-atom Coulomb energy

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This commit is contained in:
Axel Kohlmeyer
2023-06-13 15:13:16 -04:00
parent 54286ce4dd
commit f128de7dd0
1 changed files with 4 additions and 4 deletions
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8
lib/gpu/lal_answer.cpp
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@ -260,10 +260,10 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
ecoul+=ecv;
if (_ef_atom) {
if (_ilist==nullptr) {
for (int i=0; i<_ev_stride; i++)
eatom[i]+=engv[i];
for (int i=_ev_stride; i<iend; i++)
eatom[i]+=engv[i];
for (int i=0, ii=0; i<_ev_stride; i++)
eatom[ii++]+=engv[i];
for (int i=_ev_stride, ii=0; i<iend; i++)
eatom[ii++]+=engv[i];
} else {
for (int i=0, ii=0; i<_ev_stride; i++)
eatom[_ilist[ii++]]+=engv[i];