Merge from master

src/KOKKOS/fix_qeq_reax_kokkos.h

@@ -22,7 +22,6 @@ FixStyle(qeq/reax/kk/host,FixQEqReaxKokkos<LMPHostType>)
 #ifndef LMP_FIX_QEQ_REAX_KOKKOS_H
 #define LMP_FIX_QEQ_REAX_KOKKOS_H
 
-#include <Kokkos_ScatterView.hpp>
 #include "fix_qeq_reax.h"
 #include "kokkos_type.h"
 #include "neigh_list.h"

src/KOKKOS/kokkos_type.h

@@ -20,6 +20,9 @@
 #include <Kokkos_DualView.hpp>
 #include <impl/Kokkos_Timer.hpp>
 #include <Kokkos_Vectorization.hpp>
+#include <Kokkos_ScatterView.hpp>
+
+enum{FULL=1u,HALFTHREAD=2u,HALF=4u,N2=8u}; // same as in neigh_list_kokkos.h
 
 #if defined(KOKKOS_HAVE_CXX11)
 #undef ISFINITE
@@ -205,6 +208,77 @@ struct ExecutionSpaceFromDevice<Kokkos::Cuda> {
 };
 #endif
 
+
+// Determine memory traits for force array
+// Do atomic trait when running HALFTHREAD neighbor list style
+template<int NEIGHFLAG>
+struct AtomicF {
+  enum {value = Kokkos::Unmanaged};
+};
+
+template<>
+struct AtomicF<HALFTHREAD> {
+  enum {value = Kokkos::Atomic|Kokkos::Unmanaged};
+};
+
+// Determine memory traits for force array
+// Do atomic trait when running HALFTHREAD neighbor list style with CUDA
+template<int NEIGHFLAG, class DeviceType>
+struct AtomicDup {
+  enum {value = Kokkos::Experimental::ScatterNonAtomic};
+};
+
+#ifdef KOKKOS_ENABLE_CUDA
+template<>
+struct AtomicDup<HALFTHREAD,Kokkos::Cuda> {
+  enum {value = Kokkos::Experimental::ScatterAtomic};
+};
+#endif
+
+#ifdef LMP_KOKKOS_USE_ATOMICS
+
+#ifdef KOKKOS_ENABLE_OPENMP
+template<>
+struct AtomicDup<HALFTHREAD,Kokkos::OpenMP> {
+  enum {value = Kokkos::Experimental::ScatterAtomic};
+};
+#endif
+
+#ifdef KOKKOS_ENABLE_THREADS
+template<>
+struct AtomicDup<HALFTHREAD,Kokkos::Threads> {
+  enum {value = Kokkos::Experimental::ScatterAtomic};
+};
+#endif
+
+#endif
+
+
+// Determine duplication traits for force array
+// Use duplication when running threaded and not using atomics
+template<class DeviceType>
+struct DupF {
+  enum {value = Kokkos::Experimental::ScatterNonDuplicated};
+};
+
+#ifndef LMP_KOKKOS_USE_ATOMICS
+
+#ifdef KOKKOS_ENABLE_OPENMP
+template<>
+struct DupF<Kokkos::OpenMP> {
+  enum {value = Kokkos::Experimental::ScatterDuplicated};
+};
+#endif
+
+#ifdef KOKKOS_ENABLE_THREADS
+template<>
+struct DupF<Kokkos::Threads> {
+  enum {value = Kokkos::Experimental::ScatterDuplicated};
+};
+#endif
+
+#endif
+
 // define precision
 // handle global precision, force, energy, positions, kspace separately
 

src/KOKKOS/neigh_list_kokkos.h

@@ -20,7 +20,7 @@
 
 namespace LAMMPS_NS {
 
-enum{FULL=1u,HALFTHREAD=2u,HALF=4u,N2=8u};
+enum{FULL=1u,HALFTHREAD=2u,HALF=4u,N2=8u}; // same as in kokkos_type.h
 
 class AtomNeighbors
 {

src/KOKKOS/pair_reaxc_kokkos.cpp

@@ -812,6 +812,7 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     ndup_dDeltap_self = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_dDeltap_self);
     ndup_total_bo     = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_total_bo);
   }
+
   // Neighbor lists for bond and hbond
 
   // try, resize if necessary

src/KOKKOS/pair_reaxc_kokkos.h

@@ -24,7 +24,6 @@ PairStyle(reax/c/kk/host,PairReaxCKokkos<LMPHostType>)
 #define LMP_PAIR_REAXC_KOKKOS_H
 
 #include <stdio.h>
-#include <Kokkos_ScatterView.hpp>
 #include "pair_kokkos.h"
 #include "pair_reaxc.h"
 #include "neigh_list_kokkos.h"