lijiext
/
lammps
mirror of https://github.com/lammps/lammps.git
1
0
Fork 1
Code Issues Packages Projects Releases Wiki Activity

must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0

This commit is contained in:
Axel Kohlmeyer 2020-05-21 11:05:16 -04:00
parent 2371db3242
commit 799b676f89
No known key found for this signature in database
GPG Key ID: D9B44E93BF0C375A
3 changed files with 7 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/compute_centroid_stress_atom.cpp
View File

@ -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

4
src/compute_pe_atom.cpp
View File

@ -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];
}

4
src/compute_stress_atom.cpp
View File

@ -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++)