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pair_sw_kokkos.h
ba6abbd9d3fcefficient_neuronet

pair_sw_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(sw/kk,PairSWKokkos<LMPDeviceType>)
			PairStyle(sw/kk/device,PairSWKokkos<LMPDeviceType>)
			PairStyle(sw/kk/host,PairSWKokkos<LMPHostType>)

			#else

			#ifndef LMP_PAIR_SW_KOKKOS_H
			#define LMP_PAIR_SW_KOKKOS_H

			#include "pair_sw.h"
			#include "pair_kokkos.h"

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

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

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

			namespace LAMMPS_NS {

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

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

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

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

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

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

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

			template<int NEIGHFLAG, int EVFLAG>
			KOKKOS_INLINE_FUNCTION
			void operator()(TagPairSWComputeFullB<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<PairSWKokkos>(PairSWKokkos*);
			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

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

			Self-explanatory.

			*/

lammps/src/KOKKOS/pair_sw_kokkos.hba6abbd9d3fcefficient_neuronet

pair_sw_kokkos.hView Options

lammps/src/KOKKOS/pair_sw_kokkos.h
ba6abbd9d3fcefficient_neuronet

pair_sw_kokkos.h
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