compute centroid/atom/stress will use cvatom from pair styles when available (61a286a0) · Commits · 郑智淋 / lammps

src/compute_centroid_stress_atom.cpp

+13 −6

Original line number	Diff line number	Diff line
		@@ -173,6 +173,12 @@ void ComputeCentroidStressAtom::compute_peratom()
		// per-atom virial and per-atom centroid virial are the same for pairwise
		// many-body pair styles not yet implemented
		if (pairflag && force->pair) {
		if (force->pair->cntratmstressflag & 2) {
		double **cvatom = force->pair->cvatom;
		for (i = 0; i < npair; i++)
		for (j = 0; j < 9; j++)
		stress[i][j] += cvatom[i][j];
		} else {
		double **vatom = force->pair->vatom;
		for (i = 0; i < npair; i++) {
		for (j = 0; j < 6; j++)
		@@ -181,6 +187,7 @@ void ComputeCentroidStressAtom::compute_peratom()
		stress[i][j] += vatom[i][j-3];
		}
		}
		}

		// per-atom virial and per-atom centroid virial are the same for bonds
		if (bondflag && force->bond) {