update USER-OMP to compute per-atom centroid virial for bonds when vflag=8 (ad6e5a82) · Commits · 郑智淋 / lammps

src/USER-OMP/thr_omp.cpp

+4 −2

Original line number	Diff line number	Diff line
		@@ -88,7 +88,8 @@ void ThrOMP::ev_setup_thr(int eflag, int vflag, int nall, double *eatom,
		if (nall > 0)
		memset(&(thr->eatom_bond[0]),0,nall*sizeof(double));
		}
		if (vflag & 4) {
		// per-atom virial and per-atom centroid virial are the same for bonds
		if (vflag & 12) {
		thr->vatom_bond = vatom + tid*nall;
		if (nall > 0)
		memset(&(thr->vatom_bond[0][0]),0,nall6sizeof(double));
		@@ -242,7 +243,8 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
		if (eflag & 2) {
		data_reduce_thr(&(bond->eatom[0]), nall, nthreads, 1, tid);
		}
		if (vflag & 4) {
		// per-atom virial and per-atom centroid virial are the same for bonds
		if (vflag & 12) {
		data_reduce_thr(&(bond->vatom[0][0]), nall, nthreads, 6, tid);
		}