From 9b9e5022d67dd341c3126e965c6f161a9905049f Mon Sep 17 00:00:00 2001
From: Joel Clemmer <jtclemm@sandia.gov>
Date: Thu, 26 Nov 2020 14:57:48 -0700
Subject: [PATCH] initializing comm distances, temporarily sorting nlit dumps

---
 src/comm_brick.cpp             | 18 ++++++++++++----
 src/comm_tiled.cpp             |  9 ++++++--
 src/compute_property_local.cpp | 38 +++++++++++++++++++++++++---------
 3 files changed, 49 insertions(+), 16 deletions(-)

diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp
index ad8669d6c1..9daca70233 100644
--- a/src/comm_brick.cpp
+++ b/src/comm_brick.cpp
@@ -180,14 +180,19 @@ void CommBrick::setup()
         double **cutneighsq = neighbor->cutneighsq;
         double *cuttypesq = neighbor->cuttypesq;
         for (i = 1; i <= ntypes; i++) {
-          cut = 0.0;
+
           if (cutusermulti) {
             cutghostmulti[i][0] = cutusermulti[i];
             cutghostmulti[i][1] = cutusermulti[i];
             cutghostmulti[i][2] = cutusermulti[i];
+          } else {
+            cutghostmulti[i][0] = 0.0;
+            cutghostmulti[i][1] = 0.0;
+            cutghostmulti[i][2] = 0.0;
           }
+          
           for (j = 1; j <= ntypes; j++){
-            if(cuttypesq[j] > cuttypesq[i]) continue;
+            if(cutneighsq[j][j] > cutneighsq[i][i]) continue;
             cutghostmulti[i][0] = MAX(cutghostmulti[i][0],sqrt(cutneighsq[i][j]));
             cutghostmulti[i][1] = MAX(cutghostmulti[i][1],sqrt(cutneighsq[i][j]));
             cutghostmulti[i][2] = MAX(cutghostmulti[i][2],sqrt(cutneighsq[i][j]));
@@ -226,14 +231,19 @@ void CommBrick::setup()
         double **cutneighsq = neighbor->cutneighsq;
         double *cuttypesq = neighbor->cuttypesq;
         for (i = 1; i <= ntypes; i++) {
-          cut = 0.0;
+
           if (cutusermulti) {
             cutghostmulti[i][0] = cutusermulti[i];
             cutghostmulti[i][1] = cutusermulti[i];
             cutghostmulti[i][2] = cutusermulti[i];
+          } else {
+            cutghostmulti[i][0] = 0.0;
+            cutghostmulti[i][1] = 0.0;
+            cutghostmulti[i][2] = 0.0;
           }
+          
           for (j = 1; j <= ntypes; j++){
-            if(cuttypesq[j] > cuttypesq[i]) continue;
+            if(cutneighsq[j][j] > cutneighsq[i][i]) continue;
             cutghostmulti[i][0] = MAX(cutghostmulti[i][0],sqrt(cutneighsq[i][j]));
             cutghostmulti[i][1] = MAX(cutghostmulti[i][1],sqrt(cutneighsq[i][j]));
             cutghostmulti[i][2] = MAX(cutghostmulti[i][2],sqrt(cutneighsq[i][j]));
diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index 4835251b77..6657977eee 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -182,14 +182,19 @@ void CommTiled::setup()
         double **cutneighsq = neighbor->cutneighsq;
         double *cuttypesq = neighbor->cuttypesq;
         for (i = 1; i <= ntypes; i++) {
-          cut = 0.0;
+
           if (cutusermulti) {
             cutghostmulti[i][0] = cutusermulti[i];
             cutghostmulti[i][1] = cutusermulti[i];
             cutghostmulti[i][2] = cutusermulti[i];
+          } else {
+            cutghostmulti[i][0] = 0.0;
+            cutghostmulti[i][1] = 0.0;
+            cutghostmulti[i][2] = 0.0;
           }
+          
           for (j = 1; j <= ntypes; j++){
-            if(cuttypesq[j] > cuttypesq[i]) continue;
+            if(cutneighsq[j][j] > cutneighsq[i][i]) continue;
             cutghostmulti[i][0] = MAX(cutghostmulti[i][0],sqrt(cutneighsq[i][j]));
             cutghostmulti[i][1] = MAX(cutghostmulti[i][1],sqrt(cutneighsq[i][j]));
             cutghostmulti[i][2] = MAX(cutghostmulti[i][2],sqrt(cutneighsq[i][j]));
diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp
index 36940164aa..fd0391831c 100644
--- a/src/compute_property_local.cpp
+++ b/src/compute_property_local.cpp
@@ -665,12 +665,16 @@ double ComputePropertyLocal::memory_usage()
 
 void ComputePropertyLocal::pack_patom1(int n)
 {
-  int i;
+  int i,j;
   tagint *tag = atom->tag;
 
   for (int m = 0; m < ncount; m++) {
     i = indices[m][0];
-    buf[n] = tag[i];
+    j = indices[m][1];
+    if(tag[i] < tag[j])
+      buf[n] = tag[i];
+    else 
+      buf[n] = tag[j];
     n += nvalues;
   }
 }
@@ -679,12 +683,16 @@ void ComputePropertyLocal::pack_patom1(int n)
 
 void ComputePropertyLocal::pack_patom2(int n)
 {
-  int i;
+  int i,j;
   tagint *tag = atom->tag;
 
   for (int m = 0; m < ncount; m++) {
-    i = indices[m][1];
-    buf[n] = tag[i];
+    i = indices[m][0];
+    j = indices[m][1];
+    if(tag[i] > tag[j])
+      buf[n] = tag[i];
+    else 
+      buf[n] = tag[j];
     n += nvalues;
   }
 }
@@ -693,12 +701,17 @@ void ComputePropertyLocal::pack_patom2(int n)
 
 void ComputePropertyLocal::pack_ptype1(int n)
 {
-  int i;
+  int i,j;
   int *type = atom->type;
+  tagint *tag = atom->tag;
 
   for (int m = 0; m < ncount; m++) {
     i = indices[m][0];
-    buf[n] = type[i];
+    j = indices[m][1];
+    if(tag[i] < tag[j])
+      buf[n] = type[i];
+    else 
+      buf[n] = type[j];
     n += nvalues;
   }
 }
@@ -707,12 +720,17 @@ void ComputePropertyLocal::pack_ptype1(int n)
 
 void ComputePropertyLocal::pack_ptype2(int n)
 {
-  int i;
+  int i,j;
   int *type = atom->type;
+  tagint *tag = atom->tag;
 
   for (int m = 0; m < ncount; m++) {
-    i = indices[m][1];
-    buf[n] = type[i];
+    i = indices[m][0];
+    j = indices[m][1];
+    if(tag[i] > tag[j])
+      buf[n] = type[i];
+    else 
+      buf[n] = type[j];
     n += nvalues;
   }
 }