From 7c6ec1409f63eaa0ba287a71d7797dee1ffa258f Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 23 Sep 2024 14:59:51 -0600
Subject: [PATCH] Fix deadlock by always deallocating views of views in serial

---
 src/KOKKOS/pair_reaxff_kokkos.cpp | 15 ++++++++++++---
 src/KOKKOS/pair_reaxff_kokkos.h   |  2 +-
 2 files changed, 13 insertions(+), 4 deletions(-)

diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp
index 21e82f7afa..3e0af57235 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxff_kokkos.cpp
@@ -105,7 +105,16 @@ PairReaxFFKokkos<DeviceType>::~PairReaxFFKokkos()
   memoryKK->destroy_kokkos(k_tmpbo,tmpbo);
   tmpbo = nullptr;
 
-  // deallocate views of views in serial to prevent race condition in profiling tools
+  deallocate_views_of_views();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairReaxFFKokkos<DeviceType>::deallocate_views_of_views()
+{
+
+  // deallocate views of views in serial to prevent race conditions
 
   for (int i = 0; i < (int)k_LR.extent(0); i++) {
     for (int j = 0; j < (int)k_LR.extent(1); j++) {
@@ -409,8 +418,8 @@ void PairReaxFFKokkos<DeviceType>::init_md()
     int ntypes = atom->ntypes;
 
     Init_Lookup_Tables();
+    deallocate_views_of_views();
     k_LR = tdual_LR_lookup_table_kk_2d("lookup:LR",ntypes+1,ntypes+1);
-    d_LR = k_LR.template view<DeviceType>();
 
     for (int i = 1; i <= ntypes; ++i) {
       if (map[i] == -1) continue;
@@ -1392,7 +1401,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeTabulatedLJCoulo
 
     const int tmin  = MIN(itype, jtype);
     const int tmax  = MAX(itype, jtype);
-    const LR_lookup_table_kk<DeviceType>& t = d_LR(tmin,tmax);
+    const LR_lookup_table_kk<DeviceType>& t = k_LR.template view<DeviceType>()(tmin,tmax);
 
 
     /* Cubic Spline Interpolation */
diff --git a/src/KOKKOS/pair_reaxff_kokkos.h b/src/KOKKOS/pair_reaxff_kokkos.h
index 5f228ebd19..eafd7f7c4a 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.h
+++ b/src/KOKKOS/pair_reaxff_kokkos.h
@@ -384,6 +384,7 @@ class PairReaxFFKokkos : public PairReaxFF {
     F_FLOAT *fi, F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *dril, F_FLOAT *drjl, F_FLOAT *drkl) const;
 
  protected:
+  void deallocate_views_of_views();
   void allocate();
   void allocate_array();
   void setup();
@@ -496,7 +497,6 @@ class PairReaxFFKokkos : public PairReaxFF {
   typedef typename tdual_LR_lookup_table_kk_2d::t_dev t_LR_lookup_table_kk_2d;
 
   tdual_LR_lookup_table_kk_2d k_LR;
-  t_LR_lookup_table_kk_2d d_LR;
 
   DAT::tdual_int_2d k_tmpid;
   DAT::tdual_ffloat_2d k_tmpbo;