pairwise -> two-body for clarity in appropriate comments (e44c3946) · Commits · 郑智淋 / lammps

src/USER-OMP/thr_omp.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -75,7 +75,7 @@ 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));
		}
		// per-atom virial and per-atom centroid virial are the same for pairwise
		// per-atom virial and per-atom centroid virial are the same for two-body
		// many-body pair styles not yet implemented
		if (vflag & 12) {
		thr->vatom_pair = vatom + tid*nall;
		@@ -238,7 +238,7 @@ 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);
		}
		// per-atom virial and per-atom centroid virial are the same for pairwise
		// per-atom virial and per-atom centroid virial are the same for two-body
		// many-body pair styles not yet implemented
		if (vflag & 12) {
		data_reduce_thr(&(pair->vatom[0][0]), nall, nthreads, 6, tid);
		@@ -389,7 +389,7 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
		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
		// per-atom virial and per-atom centroid virial are the same for two-body
		// many-body pair styles not yet implemented
		if (vflag & 12) {
		data_reduce_thr(&(pair->vatom[0][0]), nall, nthreads, 6, tid);

+1 −1

Original line number	Diff line number	Diff line
		@@ -175,7 +175,7 @@ void ComputeCentroidStressAtom::compute_peratom()

		// add in per-atom contributions from each force

		// per-atom virial and per-atom centroid virial are the same for pairwise
		// per-atom virial and per-atom centroid virial are the same for two-body
		// many-body pair styles not yet implemented
		if (pairflag && force->pair) {
		if (force->pair->centroidstressflag & 2) {

+2 −2

Original line number	Diff line number	Diff line
		@@ -67,8 +67,8 @@ class Pair : protected Pointers {
		int reinitflag; // 1 if compatible with fix adapt and alike

		int centroidstressflag; // compatibility with centroid atomic stress
		// 1 if same as pairwise atomic stress
		// 2 if implemented and different from pairwise
		// 1 if same as two-body atomic stress
		// 2 if implemented and different from two-body
		// 4 if not compatible/implemented

		int tail_flag; // pair_modify flag for LJ tail correction