From 799b676f89f651167c6e6f04555a893ba37dbf59 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 21 May 2020 11:05:16 -0400
Subject: [PATCH] must skip corresponding per-atom data accumulation if
 compute_flag for pair or kspace is 0

---
 src/compute_centroid_stress_atom.cpp | 6 +++---
 src/compute_pe_atom.cpp              | 4 ++--
 src/compute_stress_atom.cpp          | 4 ++--
 3 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp
index 3f5b2cba81..7c979c66d7 100644
--- a/src/compute_centroid_stress_atom.cpp
+++ b/src/compute_centroid_stress_atom.cpp
@@ -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
diff --git a/src/compute_pe_atom.cpp b/src/compute_pe_atom.cpp
index 274e1b05a6..6bdd729502 100644
--- a/src/compute_pe_atom.cpp
+++ b/src/compute_pe_atom.cpp
@@ -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];
   }
diff --git a/src/compute_stress_atom.cpp b/src/compute_stress_atom.cpp
index 7c0ed9ef17..9c65ee86c2 100644
--- a/src/compute_stress_atom.cpp
+++ b/src/compute_stress_atom.cpp
@@ -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++)