Added KOKKOS vashishta (6929603e) · Commits · 郑智淋 / lammps

src/KOKKOS/Install.sh

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		@@ -163,6 +163,8 @@ action pair_reax_c_kokkos.cpp pair_reax_c.cpp
		action pair_reax_c_kokkos.h pair_reax_c.h
		action pair_sw_kokkos.cpp pair_sw.cpp
		action pair_sw_kokkos.h pair_sw.h
		action pair_vashishta_kokkos.cpp pair_vashishta.cpp
		action pair_vashishta_kokkos.h pair_vashishta.h
		action pair_table_kokkos.cpp
		action pair_table_kokkos.h
		action pair_tersoff_kokkos.cpp pair_tersoff.cpp

src/KOKKOS/pair_vashishta_kokkos.cpp

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src/KOKKOS/pair_vashishta_kokkos.h

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		/* ----------------------------------------------------------------------
		LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
		http://lammps.sandia.gov, Sandia National Laboratories
		Steve Plimpton, sjplimp@sandia.gov

		Copyright (2003) Sandia Corporation. Under the terms of Contract
		DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
		certain rights in this software. This software is distributed under
		the GNU General Public License.

		See the README file in the top-level LAMMPS directory.
		------------------------------------------------------------------------- */

		#ifdef PAIR_CLASS

		PairStyle(vashishta/kk,PairVashishtaKokkos<LMPDeviceType>)
		PairStyle(vashishta/kk/device,PairVashishtaKokkos<LMPDeviceType>)
		PairStyle(vashishta/kk/host,PairVashishtaKokkos<LMPHostType>)

		#else

		#ifndef LMP_PAIR_VASHISHTA_KOKKOS_H
		#define LMP_PAIR_VASHISHTA_KOKKOS_H

		#include "pair_vashishta.h"
		#include "pair_kokkos.h"

		template<int NEIGHFLAG, int EVFLAG>
		struct TagPairVashishtaComputeHalf{};

		template<int NEIGHFLAG, int EVFLAG>
		struct TagPairVashishtaComputeFullA{};

		template<int NEIGHFLAG, int EVFLAG>
		struct TagPairVashishtaComputeFullB{};

		namespace LAMMPS_NS {

		template<class DeviceType>
		class PairVashishtaKokkos : public PairVashishta {
		public:
		enum {EnabledNeighFlags=FULL};
		enum {COUL_FLAG=0};
		typedef DeviceType device_type;
		typedef ArrayTypes<DeviceType> AT;
		typedef EV_FLOAT value_type;

		PairVashishtaKokkos(class LAMMPS *);
		virtual ~PairVashishtaKokkos();
		virtual void compute(int, int);
		virtual void coeff(int, char **);
		virtual void init_style();

		template<int NEIGHFLAG, int EVFLAG>
		KOKKOS_INLINE_FUNCTION
		void operator()(TagPairVashishtaComputeHalf<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;

		template<int NEIGHFLAG, int EVFLAG>
		KOKKOS_INLINE_FUNCTION
		void operator()(TagPairVashishtaComputeHalf<NEIGHFLAG,EVFLAG>, const int&) const;

		template<int NEIGHFLAG, int EVFLAG>
		KOKKOS_INLINE_FUNCTION
		void operator()(TagPairVashishtaComputeFullA<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;

		template<int NEIGHFLAG, int EVFLAG>
		KOKKOS_INLINE_FUNCTION
		void operator()(TagPairVashishtaComputeFullA<NEIGHFLAG,EVFLAG>, const int&) const;

		template<int NEIGHFLAG, int EVFLAG>
		KOKKOS_INLINE_FUNCTION
		void operator()(TagPairVashishtaComputeFullB<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;

		template<int NEIGHFLAG, int EVFLAG>
		KOKKOS_INLINE_FUNCTION
		void operator()(TagPairVashishtaComputeFullB<NEIGHFLAG,EVFLAG>, const int&) const;

		template<int NEIGHFLAG>
		KOKKOS_INLINE_FUNCTION
		void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
		const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
		const F_FLOAT &dely, const F_FLOAT &delz) const;

		template<int NEIGHFLAG>
		KOKKOS_INLINE_FUNCTION
		void ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k,
		const F_FLOAT &evdwl, const F_FLOAT &ecoul,
		F_FLOAT fj, F_FLOAT fk, F_FLOAT drji, F_FLOAT drki) const;

		KOKKOS_INLINE_FUNCTION
		void ev_tally3_atom(EV_FLOAT &ev, const int &i,
		const F_FLOAT &evdwl, const F_FLOAT &ecoul,
		F_FLOAT fj, F_FLOAT fk, F_FLOAT drji, F_FLOAT drki) const;

		protected:
		typedef Kokkos::DualView<int***,DeviceType> tdual_int_3d;
		typedef typename tdual_int_3d::t_dev_const_randomread t_int_3d_randomread;
		typedef typename tdual_int_3d::t_host t_host_int_3d;

		t_int_3d_randomread d_elem2param;
		DAT::t_int_1d_randomread d_map;

		typedef Kokkos::DualView<Param*,DeviceType> tdual_param_1d;
		typedef typename tdual_param_1d::t_dev t_param_1d;
		typedef typename tdual_param_1d::t_host t_host_param_1d;

		t_param_1d d_params;

		virtual void setup_params();
		void twobody(const Param&, const F_FLOAT&, F_FLOAT&, const int&, F_FLOAT&) const;
		void threebody(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT , F_FLOAT ,
		F_FLOAT , F_FLOAT , const int&, F_FLOAT&) const;
		void threebodyj(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT , F_FLOAT ,
		F_FLOAT *) const;

		typename ArrayTypes<DeviceType>::t_x_array_randomread x;
		typename ArrayTypes<DeviceType>::t_f_array f;
		typename ArrayTypes<DeviceType>::t_tagint_1d tag;
		typename ArrayTypes<DeviceType>::t_int_1d_randomread type;

		DAT::tdual_efloat_1d k_eatom;
		DAT::tdual_virial_array k_vatom;
		DAT::t_efloat_1d d_eatom;
		DAT::t_virial_array d_vatom;

		DAT::t_int_1d_randomread d_type2frho;
		DAT::t_int_2d_randomread d_type2rhor;
		DAT::t_int_2d_randomread d_type2z2r;

		typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
		typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
		typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
		//NeighListKokkos<DeviceType> k_list;

		int neighflag,newton_pair;
		int nlocal,nall,eflag,vflag;

		int inum;

		friend void pair_virial_fdotr_compute<PairVashishtaKokkos>(PairVashishtaKokkos*);
		};

		}

		#endif
		#endif

		/* ERROR/WARNING messages:

		E: Cannot use chosen neighbor list style with pair vashishta/kk

		Self-explanatory.

		*/

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