Merge from master (968587ac) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_qeq_reax_kokkos.h

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		@@ -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

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		@@ -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

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		@@ -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

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		@@ -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

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		@@ -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"

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