Merge pull request #1571 from stanmoore1/kk_snap_opt (d52540ea) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_snap_kokkos.h

+36 −12

Original line number	Diff line number	Diff line
		@@ -31,10 +31,17 @@ PairStyle(snap/kk/host,PairSNAPKokkos<LMPHostType>)
		namespace LAMMPS_NS {

		template<int NEIGHFLAG, int EVFLAG>
		struct TagPairSNAPCompute{};
		struct TagPairSNAPComputeForce{};

		struct TagPairSNAPBeta{};
		struct TagPairSNAPBispectrum{};
		struct TagPairSNAPComputeNeigh{};
		struct TagPairSNAPPreUi{};
		struct TagPairSNAPComputeUi{};
		struct TagPairSNAPComputeZi{};
		struct TagPairSNAPComputeBi{};
		struct TagPairSNAPComputeYi{};
		struct TagPairSNAPComputeDuidrj{};
		struct TagPairSNAPComputeDeidrj{};

		template<class DeviceType>
		class PairSNAPKokkos : public PairSNAP {
		@@ -56,17 +63,38 @@ public:

		template<int NEIGHFLAG, int EVFLAG>
		KOKKOS_INLINE_FUNCTION
		void operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<NEIGHFLAG,EVFLAG> >::member_type& team) const;
		void operator() (TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG> >::member_type& team) const;

		template<int NEIGHFLAG, int EVFLAG>
		KOKKOS_INLINE_FUNCTION
		void operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<NEIGHFLAG,EVFLAG> >::member_type& team, EV_FLOAT&) const;
		void operator() (TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG> >::member_type& team, EV_FLOAT&) const;

		KOKKOS_INLINE_FUNCTION
		void operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBeta>::member_type& team) const;
		void operator() (TagPairSNAPComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeNeigh>::member_type& team) const;

		KOKKOS_INLINE_FUNCTION
		void operator() (TagPairSNAPPreUi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPPreUi>::member_type& team) const;

		KOKKOS_INLINE_FUNCTION
		void operator() (TagPairSNAPComputeUi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeUi>::member_type& team) const;

		KOKKOS_INLINE_FUNCTION
		void operator() (TagPairSNAPComputeZi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeZi>::member_type& team) const;

		KOKKOS_INLINE_FUNCTION
		void operator() (TagPairSNAPComputeBi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeBi>::member_type& team) const;

		KOKKOS_INLINE_FUNCTION
		void operator() (TagPairSNAPComputeYi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeYi>::member_type& team) const;

		KOKKOS_INLINE_FUNCTION
		void operator() (TagPairSNAPComputeDuidrj,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeDuidrj>::member_type& team) const;

		KOKKOS_INLINE_FUNCTION
		void operator() (TagPairSNAPComputeDeidrj,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeDeidrj>::member_type& team) const;

		KOKKOS_INLINE_FUNCTION
		void operator() (TagPairSNAPBispectrum,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBispectrum>::member_type& team) const;
		void operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBeta>::member_type& team) const;

		template<int NEIGHFLAG>
		KOKKOS_INLINE_FUNCTION
		@@ -90,15 +118,10 @@ protected:
		t_dbvec dbvec;
		SNAKokkos<DeviceType> snaKK;

		// How much parallelism to use within an interaction
		int vector_length,team_size;
		int team_scratch_size;
		int thread_scratch_size;
		int inum,max_neighs,chunk_offset;

		int eflag,vflag;

		void compute_beta();
		void compute_bispectrum();
		void allocate();
		//void read_files(char , char );
		/*template<class DeviceType>
		@@ -131,6 +154,7 @@ inline double dist2(double* x,double* y);
		Kokkos::View<F_FLOAT*, DeviceType> d_wjelem; // elements weights
		Kokkos::View<F_FLOAT**, Kokkos::LayoutRight, DeviceType> d_coeffelem; // element bispectrum coefficients
		Kokkos::View<T_INT*, DeviceType> d_map; // mapping from atom types to elements
		Kokkos::View<T_INT*, DeviceType> d_ninside; // ninside for all atoms in list
		Kokkos::View<F_FLOAT**, DeviceType> d_beta; // betas for all atoms in list
		Kokkos::View<F_FLOAT**, DeviceType> d_bispectrum; // bispectrum components for all atoms in list

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