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add initial support to centroid virial in USER-OMP pair styles

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This commit is contained in:
Donatas Surblys
2019-11-11 23:27:10 +09:00
parent 7937bec396
commit 0a64dff132
2 changed files with 18 additions and 0 deletions
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1
src/USER-OMP/thr_data.h
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@ -97,6 +97,7 @@ class ThrData {
double **vatom_dihed; double **vatom_dihed;
double **vatom_imprp; double **vatom_imprp;
double **vatom_kspce; double **vatom_kspce;
double **cvatom_pair;
double **cvatom_angle; double **cvatom_angle;
double **cvatom_dihed; double **cvatom_dihed;
double **cvatom_imprp; double **cvatom_imprp;

17
src/USER-OMP/thr_omp.cpp
View File

@ -82,6 +82,15 @@ void ThrOMP::ev_setup_thr(int eflag, int vflag, int nall, double *eatom,
if (nall > 0) if (nall > 0)
memset(&(thr->vatom_pair[0][0]),0,nall*6*sizeof(double)); memset(&(thr->vatom_pair[0][0]),0,nall*6*sizeof(double));
} }
// check cvatom_pair, because can't access cntratmstressflag
if ((vflag & 8) && cvatom) {
thr->cvatom_pair = cvatom + tid*nall;
if (nall > 0)
memset(&(thr->cvatom_pair[0][0]),0,nall*9*sizeof(double));
} else {
thr->cvatom_pair = NULL;
}
} }
if (thr_style & THR_BOND) { if (thr_style & THR_BOND) {
@ -234,6 +243,10 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
if (vflag & 12) { if (vflag & 12) {
data_reduce_thr(&(pair->vatom[0][0]), nall, nthreads, 6, tid); data_reduce_thr(&(pair->vatom[0][0]), nall, nthreads, 6, tid);
} }
// check cvatom_pair, because can't access cntratmstressflag
if ((vflag & 8) && thr->cvatom_pair) {
data_reduce_thr(&(pair->cvatom[0][0]), nall, nthreads, 9, tid);
}
} }
} }
break; break;
@ -381,6 +394,10 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
if (vflag & 12) { if (vflag & 12) {
data_reduce_thr(&(pair->vatom[0][0]), nall, nthreads, 6, tid); data_reduce_thr(&(pair->vatom[0][0]), nall, nthreads, 6, tid);
} }
// check cvatom_pair, because can't access cntratmstressflag
if ((vflag & 8) && thr->cvatom_pair) {
data_reduce_thr(&(pair->cvatom[0][0]), nall, nthreads, 9, tid);
}
} }
break; break;