WIP (ed494b29) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_qeq_reax_kokkos.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -250,7 +250,7 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
		k_t.template sync<DeviceType>();

		if (neighflag != FULL)
		red_o = Kokkos::Experimental::create_scatter_view<> (d_o); // allocate duplicated memory
		red_o = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value> (d_o); // allocate duplicated memory

		// 1st cg solve over b_s, s
		cg_solve1();

src/KOKKOS/fix_qeq_reax_kokkos.h

+1 −2

Original line number	Diff line number	Diff line
		@@ -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"
		@@ -193,7 +192,7 @@ class FixQEqReaxKokkos : public FixQEqReax {
		HAT::t_ffloat_2d h_s_hist, h_t_hist;
		typename AT::t_ffloat_2d_randomread r_s_hist, r_t_hist;

		Kokkos::Experimental::ScatterView<F_FLOAT*, typename AT::t_ffloat_1d::array_layout, DeviceType> red_o;
		Kokkos::Experimental::ScatterView<F_FLOAT*, typename AT::t_ffloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value> red_o;

		void init_shielding_k();
		void init_hist();

src/KOKKOS/kokkos_type.h

+74 −0

Original line number	Diff line number	Diff line
		@@ -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

+1 −1

Original line number	Diff line number	Diff line
		@@ -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_kokkos.h

+0 −70

Original line number	Diff line number	Diff line
		@@ -48,76 +48,6 @@ struct DoCoul<1> {
		typedef CoulTag type;
		};

		// 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


		//Specialisation for Neighborlist types Half, HalfThread, Full
		template <class PairStyle, int NEIGHFLAG, bool STACKPARAMS, class Specialisation = void>

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