From d9804d7590050c8b7d2b7ec96ed0fb8aed700366 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Thu, 16 Nov 2023 16:21:59 -0700
Subject: [PATCH] Fix issues with sorting neigh list by cutoff distance

---
 src/neighbor.cpp | 19 +++++++++++--------
 1 file changed, 11 insertions(+), 8 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index df1547e5eb..741b469750 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1126,15 +1126,14 @@ int Neighbor::init_pair()
 }
 
 /* ----------------------------------------------------------------------
-   sort NeighRequests by cutoff distance
-    to find smallest list for trimming
+   sort NeighRequests by cutoff distance for trimming
 ------------------------------------------------------------------------- */
 
 void Neighbor::sort_requests()
 {
-  NeighRequest *jrq;
+  NeighRequest *irq,*jrq;
   int i,j,jmin;
-  double jcut;
+  double icut,jcut;
 
   delete[] j_sorted;
   j_sorted = new int[nrequest];
@@ -1142,20 +1141,24 @@ void Neighbor::sort_requests()
   for (i = 0; i < nrequest; i++)
     j_sorted[i] = i;
 
-  for (i = 0; i < nrequest; i++) {
-    double cutoff_min = cutneighmax;
+  for (i = 0; i < nrequest-1; i++) {
+    irq = requests[j_sorted[i]];
+    if (irq->cut) icut = irq->cutoff;
+    else icut = cutneighmax;
+    double cutoff_min = icut;
     jmin = i;
 
-    for (j = i; j < nrequest-1; j++) {
+    for (j = i+1; j < nrequest; j++) {
       jrq = requests[j_sorted[j]];
       if (jrq->cut) jcut = jrq->cutoff;
       else jcut = cutneighmax;
 
-      if (jcut <= cutoff_min) {
+      if (jcut < cutoff_min) {
         cutoff_min = jcut;
         jmin = j;
       }
     }
+
     int tmp = j_sorted[i];
     j_sorted[i] = j_sorted[jmin];
     j_sorted[jmin] = tmp;