From be98d0bbd95a67400c5900504fc585a1b6e69811 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Thu, 26 Aug 2021 09:36:16 -0600
Subject: [PATCH] Fix memory issue in fix_nvt_sllod_kokkos

---
 src/KOKKOS/fix_nvt_sllod_kokkos.cpp |  7 ++++---
 src/KOKKOS/fix_nvt_sllod_kokkos.h   | 19 +++++++++++--------
 2 files changed, 15 insertions(+), 11 deletions(-)

diff --git a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
index d0af72f17f..5ba0e6b666 100644
--- a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
+++ b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
@@ -65,8 +65,6 @@ void FixNVTSllodKokkos<DeviceType>::init()
 {
   FixNHKokkos<DeviceType>::init();
 
-  vdelu = typename ArrayTypes<DeviceType>::t_v_array("nvt/sllod/kk:vdelu", atomKK->nlocal);
-
   if (!this->temperature->tempbias)
     this->error->all(FLERR,"Temperature for fix nvt/sllod does not have a bias");
 
@@ -100,7 +98,7 @@ void FixNVTSllodKokkos<DeviceType>::nh_v_temp()
   //   calculate temperature since some computes require temp
   //   computed on current nlocal atoms to remove bias
 
-  if (nondeformbias){
+  if (nondeformbias) {
     atomKK->sync(this->temperature->execution_space,this->temperature->datamask_read);
     this->temperature->compute_scalar();
     atomKK->modified(this->temperature->execution_space,this->temperature->datamask_modify);
@@ -115,6 +113,9 @@ void FixNVTSllodKokkos<DeviceType>::nh_v_temp()
 
   d_h_two = Few<double, 6>(h_two);
 
+  if (vdelu.extent(0) < atomKK->nmax)
+    vdelu = typename AT::t_v_array(Kokkos::NoInit("nvt/sllod/kk:vdelu"), atomKK->nmax);
+
   this->copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNVTSllod_temp1>(0,nlocal),*this);
   this->copymode = 0;
diff --git a/src/KOKKOS/fix_nvt_sllod_kokkos.h b/src/KOKKOS/fix_nvt_sllod_kokkos.h
index 6057ce44d0..84e57ab2c3 100644
--- a/src/KOKKOS/fix_nvt_sllod_kokkos.h
+++ b/src/KOKKOS/fix_nvt_sllod_kokkos.h
@@ -35,6 +35,9 @@ struct TagFixNVTSllod_temp2{};
 template<class DeviceType>
 class FixNVTSllodKokkos : public FixNHKokkos<DeviceType> {
  public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
   FixNVTSllodKokkos(class LAMMPS *, int, char **);
   ~FixNVTSllodKokkos() {}
   void init();
@@ -51,14 +54,14 @@ class FixNVTSllodKokkos : public FixNHKokkos<DeviceType> {
   void nh_v_temp();
 
  protected:
-  typename ArrayTypes<DeviceType>::t_x_array x;
-  typename ArrayTypes<DeviceType>::t_v_array v;
-  typename ArrayTypes<DeviceType>::t_v_array vdelu;
-  typename ArrayTypes<DeviceType>::t_f_array_const f;
-  typename ArrayTypes<DeviceType>::t_float_1d rmass;
-  typename ArrayTypes<DeviceType>::t_float_1d mass;
-  typename ArrayTypes<DeviceType>::t_int_1d type;
-  typename ArrayTypes<DeviceType>::t_int_1d mask;
+  typename AT::t_x_array x;
+  typename AT::t_v_array v;
+  typename AT::t_v_array vdelu;
+  typename AT::t_f_array_const f;
+  typename AT::t_float_1d rmass;
+  typename AT::t_float_1d mass;
+  typename AT::t_int_1d type;
+  typename AT::t_int_1d mask;
 
   Few<double, 6> d_h_two;