From 1211af65a16f06d6ba99d202b783509c362f6e9b Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 15 Mar 2024 12:10:12 -0600
Subject: [PATCH] Fix Kokkos teamsize too large issue

---
 src/KOKKOS/pair_kokkos.h | 13 +++++++------
 1 file changed, 7 insertions(+), 6 deletions(-)

diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index 54502f290c..15417d7620 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -950,6 +950,8 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&P
 
     static int vectorsize = 0;
     static int atoms_per_team = 0;
+    static int teamsize_max_for = 0;
+    static int teamsize_max_reduce = 0;
 
 #if defined(LMP_KOKKOS_GPU)
     static int lastcall = -1;
@@ -966,7 +968,6 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&P
 
       vectorsize = MIN(vectorsize,max_vectorsize);
 
-      int teamsize_max_for,teamsize_max_reduce;
       if (fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) {
         PairComputeFunctor<PairStyle,NEIGHFLAG,false,ZEROFLAG,Specialisation > ff(fpair,list);
         GetMaxTeamSize<typename PairStyle::device_type>(ff, inum, teamsize_max_for, teamsize_max_reduce);
@@ -974,12 +975,12 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&P
         PairComputeFunctor<PairStyle,NEIGHFLAG,true,ZEROFLAG,Specialisation > ff(fpair,list);
         GetMaxTeamSize<typename PairStyle::device_type>(ff, inum, teamsize_max_for, teamsize_max_reduce);
       }
-
-      int teamsize_max = teamsize_max_for;
-      if (fpair->eflag || fpair->vflag)
-        teamsize_max = teamsize_max_reduce;
-      atoms_per_team = teamsize_max/vectorsize;
     }
+
+    int teamsize_max = teamsize_max_for;
+    if (fpair->eflag || fpair->vflag)
+      teamsize_max = teamsize_max_reduce;
+    atoms_per_team = teamsize_max/vectorsize;
 #else
     vectorsize = 1;
     atoms_per_team = 1;