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This commit is contained in:
Plimpton
2021-01-21 12:16:39 -07:00
parent 2c1b6adce3
commit 20650dc7ce
5 changed files with 15 additions and 11 deletions
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10
src/compute_centroid_stress_atom.cpp
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@ -149,7 +149,7 @@ void ComputeCentroidStressAtom::init()
if (fixflag) {
for (int ifix = 0; ifix < modify->nfix; ifix++)
if (modify->fix[ifix]->virial_flag &&
if (modify->fix[ifix]->virial_peratom_flag &&
modify->fix[ifix]->centroidstressflag == CENTROID_NOTAVAIL)
error->all(FLERR, "Fix style does not support compute centroid/stress/atom");
}
@ -273,9 +273,11 @@ void ComputeCentroidStressAtom::compute_peratom()
// fix styles are CENTROID_SAME or CENTROID_NOTAVAIL
if (fixflag) {
for (int ifix = 0; ifix < modify->nfix; ifix++)
if (modify->fix[ifix]->virial_flag) {
double **vatom = modify->fix[ifix]->vatom;
Fix **fix = modify->fix;
int nfix = modify->nfix;
for (int ifix = 0; ifix < nfix; ifix++)
if (fix[ifix]->virial_peratom_flag && fix[ifix]->thermo_virial) {
double **vatom = fix[ifix]->vatom;
if (vatom)
for (i = 0; i < nlocal; i++) {
for (j = 0; j < 6; j++)