must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0 (799b676f) · Commits · 郑智淋 / lammps

src/compute_centroid_stress_atom.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -177,7 +177,7 @@ void ComputeCentroidStressAtom::compute_peratom()

		// 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 (pairflag && force->pair && force->pair->compute_flag) {
		if (force->pair->centroidstressflag & 2) {
		double **cvatom = force->pair->cvatom;
		for (i = 0; i < npair; i++)
		@@ -226,7 +226,7 @@ void ComputeCentroidStressAtom::compute_peratom()
		stress[i][j] += cvatom[i][j];
		}

		if (kspaceflag && force->kspace) {
		if (kspaceflag && force->kspace && force->kspace->compute_flag) {
		double **vatom = force->kspace->vatom;
		for (i = 0; i < nkspace; i++) {
		for (j = 0; j < 6; j++)
		@@ -258,7 +258,7 @@ void ComputeCentroidStressAtom::compute_peratom()

		// communicate ghost virials between neighbor procs

		if (force->newton \|\| (force->kspace && force->kspace->tip4pflag))
		if (force->newton \|\| (force->kspace && force->kspace->tip4pflag && force->kspace->compute_flag))
		comm->reverse_comm_compute(this);

		// zero virial of atoms not in group

+2 −2

Original line number	Diff line number	Diff line
		@@ -119,7 +119,7 @@ void ComputePEAtom::compute_peratom()

		// add in per-atom contributions from each force

		if (pairflag && force->pair) {
		if (pairflag && force->pair && force->pair->compute_flag) {
		double *eatom = force->pair->eatom;
		for (i = 0; i < npair; i++) energy[i] += eatom[i];
		}
		@@ -144,7 +144,7 @@ void ComputePEAtom::compute_peratom()
		for (i = 0; i < nbond; i++) energy[i] += eatom[i];
		}

		if (kspaceflag && force->kspace) {
		if (kspaceflag && force->kspace && force->kspace->compute_flag) {
		double *eatom = force->kspace->eatom;
		for (i = 0; i < nkspace; i++) energy[i] += eatom[i];
		}

+2 −2

Original line number	Diff line number	Diff line
		@@ -170,7 +170,7 @@ void ComputeStressAtom::compute_peratom()

		// add in per-atom contributions from each force

		if (pairflag && force->pair) {
		if (pairflag && force->pair && force->pair->compute_flag) {
		double **vatom = force->pair->vatom;
		for (i = 0; i < npair; i++)
		for (j = 0; j < 6; j++)
		@@ -205,7 +205,7 @@ void ComputeStressAtom::compute_peratom()
		stress[i][j] += vatom[i][j];
		}

		if (kspaceflag && force->kspace) {
		if (kspaceflag && force->kspace && force->kspace->compute_flag) {
		double **vatom = force->kspace->vatom;
		for (i = 0; i < nkspace; i++)
		for (j = 0; j < 6; j++)