From ce9b5d2f3fa3b43be4bc1b4ff9fd03ca278b1cd7 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 4 Apr 2014 16:40:30 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11702
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/msm_cg.cpp       | 15 ++++++++++-----
 src/KSPACE/pppm_cg.cpp      | 15 ++++++++++-----
 src/USER-OMP/msm_cg_omp.cpp | 15 ++++++++++-----
 3 files changed, 30 insertions(+), 15 deletions(-)

diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp
index 23d719ef04..8b7c3e0cda 100644
--- a/src/KSPACE/msm_cg.cpp
+++ b/src/KSPACE/msm_cg.cpp
@@ -27,6 +27,7 @@
 #include "domain.h"
 #include "error.h"
 #include "force.h"
+#include "neighbor.h"
 #include "memory.h"
 #include "msm_cg.h"
 
@@ -155,12 +156,16 @@ void MSMCG::compute(int eflag, int vflag)
     }
   }
 
-  num_charged = 0;
-  for (i = 0; i < nlocal; ++i)
-    if (fabs(q[i]) > smallq) {
-      is_charged[num_charged] = i;
-      ++num_charged;
+  // only need to rebuild this list after a neighbor list update
+  if (neighbor->ago == 0) {
+    num_charged = 0;
+    for (i = 0; i < nlocal; ++i) {
+      if (fabs(q[i]) > smallq) {
+        is_charged[num_charged] = i;
+        ++num_charged;
+      }
     }
+  }
 
   // find grid points for all my particles
   // map my particle charge onto my local 3d density grid (aninterpolation)
diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp
index 16b397fdc7..ca8aa2c0c3 100644
--- a/src/KSPACE/pppm_cg.cpp
+++ b/src/KSPACE/pppm_cg.cpp
@@ -26,6 +26,7 @@
 #include "domain.h"
 #include "error.h"
 #include "force.h"
+#include "neighbor.h"
 #include "memory.h"
 #include "pppm_cg.h"
 
@@ -153,12 +154,16 @@ void PPPMCG::compute(int eflag, int vflag)
     }
   }
 
-  num_charged = 0;
-  for (int i = 0; i < atom->nlocal; ++i)
-    if (fabs(atom->q[i]) > smallq) {
-      is_charged[num_charged] = i;
-      ++num_charged;
+  // only need to rebuild this list after a neighbor list update
+  if (neighbor->ago == 0) {
+    num_charged = 0;
+    for (int i = 0; i < atom->nlocal; ++i) {
+      if (fabs(atom->q[i]) > smallq) {
+        is_charged[num_charged] = i;
+        ++num_charged;
+      }
     }
+  }
 
   // find grid points for all my particles
   // map my particle charge onto my local 3d density grid
diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp
index 23f94349a0..3d91bbadfb 100644
--- a/src/USER-OMP/msm_cg_omp.cpp
+++ b/src/USER-OMP/msm_cg_omp.cpp
@@ -28,6 +28,7 @@
 #include "domain.h"
 #include "error.h"
 #include "force.h"
+#include "neighbor.h"
 #include "memory.h"
 #include "msm_cg_omp.h"
 
@@ -156,12 +157,16 @@ void MSMCGOMP::compute(int eflag, int vflag)
     }
   }
 
-  num_charged = 0;
-  for (i = 0; i < nlocal; ++i)
-    if (fabs(q[i]) > smallq) {
-      is_charged[num_charged] = i;
-      ++num_charged;
+  // only need to rebuild this list after a neighbor list update
+  if (neighbor->ago == 0) {
+    num_charged = 0;
+    for (i = 0; i < nlocal; ++i) {
+      if (fabs(q[i]) > smallq) {
+        is_charged[num_charged] = i;
+        ++num_charged;
+      }
     }
+  }
 
   // find grid points for all my particles
   // map my particle charge onto my local 3d density grid (aninterpolation)