update USER-OMP to compute per-atom virial for pairs when vflag=8 (f4a07cf2) · Commits · 郑智淋 / lammps

src/USER-OMP/thr_omp.cpp

+11 −3

Original line number	Diff line number	Diff line
		@@ -75,7 +75,9 @@ void ThrOMP::ev_setup_thr(int eflag, int vflag, int nall, double *eatom,
		if (nall > 0)
		memset(&(thr->eatom_pair[0]),0,nall*sizeof(double));
		}
		if (vflag & 4) {
		// per-atom virial and per-atom centroid virial are the same for pairwise
		// many-body pair styles not yet implemented
		if (vflag & 12) {
		thr->vatom_pair = vatom + tid*nall;
		if (nall > 0)
		memset(&(thr->vatom_pair[0][0]),0,nall6sizeof(double));
		@@ -227,7 +229,9 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
		if (eflag & 2) {
		data_reduce_thr(&(pair->eatom[0]), nall, nthreads, 1, tid);
		}
		if (vflag & 4) {
		// per-atom virial and per-atom centroid virial are the same for pairwise
		// many-body pair styles not yet implemented
		if (vflag & 12) {
		data_reduce_thr(&(pair->vatom[0][0]), nall, nthreads, 6, tid);
		}
		}
		@@ -368,11 +372,15 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
		}
		if (vflag & 4) {
		data_reduce_thr(&(dihedral->vatom[0][0]), nall, nthreads, 6, tid);
		data_reduce_thr(&(pair->vatom[0][0]), nall, nthreads, 6, tid);
		}
		if (vflag & 8) {
		data_reduce_thr(&(dihedral->cvatom[0][0]), nall, nthreads, 9, tid);
		}
		// per-atom virial and per-atom centroid virial are the same for pairwise
		// many-body pair styles not yet implemented
		if (vflag & 12) {
		data_reduce_thr(&(pair->vatom[0][0]), nall, nthreads, 6, tid);
		}
		}
		break;