Refactor use of Kokkos::UnorderedMap to fix Cuda issue

src/KOKKOS/atom_kokkos.h

@@ -14,7 +14,6 @@
 
 #include "atom.h"               // IWYU pragma: export
 #include "kokkos_type.h"
-#include <Kokkos_UnorderedMap.hpp>
 
 #ifndef LMP_ATOM_KOKKOS_H
 #define LMP_ATOM_KOKKOS_H
@@ -71,25 +70,22 @@ class AtomKokkos : public Atom {
   ~AtomKokkos();
 
   void map_init(int check = 1);
-  void map_clear();
   void map_set();
   void map_delete();
 
   DAT::tdual_int_1d k_sametag;
   DAT::tdual_int_1d k_map_array;
   DAT::tdual_int_scalar k_error_flag;
-
-  typedef Kokkos::UnorderedMap<tagint,int,LMPDeviceType> hash_type;
-  typedef Kokkos::DualView<hash_type, LMPDeviceType::array_layout, LMPDeviceType> dual_hash_type;
-  typedef dual_hash_type::t_host::data_type host_hash_type;
   dual_hash_type k_map_hash;
+  hash_type d_map_hash;
+  host_hash_type h_map_hash;
 
   template<class DeviceType>
   KOKKOS_INLINE_FUNCTION
   static int map_find_hash_kokkos(tagint global, dual_hash_type k_map_hash)
   {
     int local = -1;
-    auto d_map_hash = k_map_hash.view<DeviceType>()();
+    auto d_map_hash = k_map_hash.view<DeviceType>();
     auto index = d_map_hash.find(global);
     if (d_map_hash.valid_at(index))
       local = d_map_hash.value_at(index);

src/KOKKOS/atom_map_kokkos.cpp

@@ -13,8 +13,11 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_kokkos.h"
+#include "neighbor_kokkos.h"
 #include "comm.h"
 #include "error.h"
+#include "modify.h"
+#include "fix.h"
 #include "memory_kokkos.h"
 #include "atom_masks.h"
 
@@ -61,8 +64,6 @@ void AtomKokkos::map_init(int check)
       map_free = 0;
       for (int i = 0; i < map_nhash; i++) map_hash[i].next = i+1;
       if (map_nhash > 0) map_hash[map_nhash-1].next = -1;
-
-      k_map_hash.h_view().clear();
     }
 
   // recreating: delete old map and create new one for array or hash
@@ -106,34 +107,9 @@ void AtomKokkos::map_init(int check)
       for (int i = 0; i < map_nhash; i++) map_hash[i].next = i+1;
       map_hash[map_nhash-1].next = -1;
 
-      k_map_hash = dual_hash_type("atom:map_hash");
-      k_map_hash.h_view() = host_hash_type(map_nhash);
+      h_map_hash = host_hash_type(map_nhash);
     }
   }
-
-  if (map_style == Atom::MAP_ARRAY)
-    k_map_array.modify_host();
-  else if (map_style == Atom::MAP_HASH)
-    k_map_hash.modify_host();
-}
-
-/* ----------------------------------------------------------------------
-   clear global -> local map for all of my own and ghost atoms
-   for hash table option:
-     global ID may not be in table if image atom was already cleared
-------------------------------------------------------------------------- */
-
-void AtomKokkos::map_clear()
-{
-  Atom::map_clear();
-
-  if (map_style == MAP_ARRAY) {
-    k_map_array.modify_host();
-  } else {
-    k_map_hash.h_view().clear();
-    k_map_hash.modify_host();
-  }
-  k_sametag.modify_host();
 }
 
 /* ----------------------------------------------------------------------
@@ -225,8 +201,7 @@ void AtomKokkos::map_set()
 
     // Copy to Kokkos hash
 
-    k_map_hash.h_view().clear();
-    auto h_map_hash = k_map_hash.h_view();
+    h_map_hash.clear();
 
     for (int i = nall-1; i >= 0 ; i--) {
 
@@ -252,13 +227,24 @@ void AtomKokkos::map_set()
     }
   }
 
-  k_sametag.modify_host();
-  if (map_style == Atom::MAP_ARRAY)
-    k_map_array.modify_host();
-  else if (map_style == Atom::MAP_HASH)
-    k_map_hash.modify_host();
-}
+  // check if fix shake or neigh bond needs a device hash
 
+  int device_hash_flag = 0;
+
+  auto neighborKK = (NeighborKokkos*) neighbor;
+  if (neighborKK->device_flag) device_hash_flag = 1;
+
+  for (int n = 0; n < modify->nfix; n++)
+    if (utils::strmatch(modify->fix[n]->style,"^shake"))
+      if (modify->fix[n]->execution_space == Device)
+          device_hash_flag = 1;
+
+  if (device_hash_flag)
+    Kokkos::deep_copy(d_map_hash,h_map_hash);
+
+  k_map_hash.h_view = h_map_hash;
+  k_map_hash.d_view = d_map_hash;
+}
 
 /* ----------------------------------------------------------------------
    free the array or hash table for global to local mapping
@@ -268,20 +254,14 @@ void AtomKokkos::map_delete()
 {
   memoryKK->destroy_kokkos(k_sametag,sametag);
   sametag = nullptr;
-  max_same = 0;
 
   if (map_style == MAP_ARRAY) {
     memoryKK->destroy_kokkos(k_map_array,map_array);
     map_array = nullptr;
   } else {
-    if (map_nhash) {
-      delete [] map_bucket;
-      delete [] map_hash;
-      map_bucket = nullptr;
-      map_hash = nullptr;
-      k_map_hash = dual_hash_type();
+    h_map_hash = host_hash_type();
+    d_map_hash = hash_type();
   }
-    map_nhash = map_nbucket = 0;
-  }
-}
 
+  Atom::map_delete();
+}

src/KOKKOS/fix_shake_kokkos.cpp

@@ -207,7 +207,6 @@ void FixShakeKokkos<DeviceType>::pre_neighbor()
     k_map_array.template sync<DeviceType>();
   } else if (map_style == Atom::MAP_HASH) {
     k_map_hash = atomKK->k_map_hash;
-    k_map_hash.template sync<DeviceType>();
   }
 
   k_shake_flag.sync<DeviceType>();
@@ -231,7 +230,6 @@ void FixShakeKokkos<DeviceType>::pre_neighbor()
     k_map_array.template sync<DeviceType>();
   } else if (map_style == Atom::MAP_HASH) {
     k_map_hash = atomKK->k_map_hash;
-    k_map_hash.template sync<DeviceType>();
   }
 
   // build list of SHAKE clusters I compute
@@ -320,7 +318,6 @@ void FixShakeKokkos<DeviceType>::post_force(int vflag)
     k_map_array.template sync<DeviceType>();
   } else if (map_style == Atom::MAP_HASH) {
     k_map_hash = atomKK->k_map_hash;
-    k_map_hash.template sync<DeviceType>();
   }
 
   if (d_rmass.data())

src/KOKKOS/fix_shake_kokkos.h

@@ -187,8 +187,6 @@ class FixShakeKokkos : public FixShake, public KokkosBase {
 
   DAT::tdual_int_1d k_map_array;
 
-  typedef Kokkos::UnorderedMap<tagint,int,LMPDeviceType> hash_type;
-  typedef Kokkos::DualView<hash_type, LMPDeviceType::array_layout, LMPDeviceType> dual_hash_type;
   dual_hash_type k_map_hash;
 
   KOKKOS_INLINE_FUNCTION

src/KOKKOS/kokkos_type.h

@@ -23,6 +23,7 @@
 #include <impl/Kokkos_Timer.hpp>
 #include <Kokkos_Vectorization.hpp>
 #include <Kokkos_ScatterView.hpp>
+#include <Kokkos_UnorderedMap.hpp>
 
 enum{FULL=1u,HALFTHREAD=2u,HALF=4u};
 
@@ -551,6 +552,20 @@ typedef int T_INT;
 
 // LAMMPS types
 
+typedef Kokkos::UnorderedMap<LAMMPS_NS::tagint,int,LMPDeviceType> hash_type;
+typedef hash_type::HostMirror host_hash_type;
+
+struct dual_hash_type {
+  hash_type d_view;
+  host_hash_type h_view;
+
+  template<class DeviceType>
+  std::enable_if_t<std::is_same<DeviceType,LMPDeviceType>::value,hash_type> view() {return d_view;}
+  template<class DeviceType>
+  std::enable_if_t<!std::is_same<DeviceType,LMPDeviceType>::value,host_hash_type> view() {return h_view;}
+
+};
+
 template <class DeviceType>
 struct ArrayTypes;
 
@@ -837,6 +852,8 @@ typedef tdual_neighbors_2d::t_dev_um t_neighbors_2d_um;
 typedef tdual_neighbors_2d::t_dev_const_um t_neighbors_2d_const_um;
 typedef tdual_neighbors_2d::t_dev_const_randomread t_neighbors_2d_randomread;
 
+typedef hash_type t_hash;
+
 };
 
 #ifdef LMP_KOKKOS_GPU
@@ -1098,6 +1115,8 @@ typedef tdual_neighbors_2d::t_host_um t_neighbors_2d_um;
 typedef tdual_neighbors_2d::t_host_const_um t_neighbors_2d_const_um;
 typedef tdual_neighbors_2d::t_host_const_randomread t_neighbors_2d_randomread;
 
+typedef host_hash_type t_hash;
+
 };
 #endif
 //default LAMMPS Types

src/KOKKOS/neigh_bond_kokkos.cpp

@@ -1241,7 +1241,6 @@ void NeighBondKokkos<DeviceType>::update_class_variables()
     k_map_array.template sync<DeviceType>();
   } else if (map_style == Atom::MAP_HASH) {
     k_map_hash = atomKK->k_map_hash;
-    k_map_hash.template sync<DeviceType>();  
   }
 }
 

src/KOKKOS/neigh_bond_kokkos.h

@@ -89,8 +89,6 @@ class NeighBondKokkos : protected Pointers  {
 
   DAT::tdual_int_1d k_map_array;
 
-  typedef Kokkos::UnorderedMap<tagint,int,LMPDeviceType> hash_type;
-  typedef Kokkos::DualView<hash_type, LMPDeviceType::array_layout, LMPDeviceType> dual_hash_type;
   dual_hash_type k_map_hash;
 
   KOKKOS_INLINE_FUNCTION

src/KOKKOS/neighbor_kokkos.h

@@ -64,13 +64,14 @@ class NeighborKokkos : public Neighbor {
   DAT::tdual_int_2d k_dihedrallist;
   DAT::tdual_int_2d k_improperlist;
 
+  int device_flag;
+
  private:
 
   DAT::tdual_x_array x;
   DAT::tdual_x_array xhold;
 
   X_FLOAT deltasq;
-  int device_flag;
 
   void init_cutneighsq_kokkos(int);
   void create_kokkos_list(int);