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pair_vashishta_kokkos.h
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Sun, Jun 23, 06:49

pair_vashishta_kokkos.h
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/* -*- c++ -*- ----------------------------------------------------------
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{};
struct TagPairVashishtaComputeShortNeigh{};
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;
KOKKOS_INLINE_FUNCTION
void operator()(TagPairVashishtaComputeShortNeigh, 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 AT::t_x_array_randomread x;
typename AT::t_f_array f;
typename AT::t_tagint_1d tag;
typename AT::t_int_1d_randomread type;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::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 AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist;
typename AT::t_int_1d_randomread d_numneigh;
//NeighListKokkos<DeviceType> k_list;
int neighflag,newton_pair;
int nlocal,nall,eflag,vflag;
int inum;
Kokkos::View<int**,DeviceType> d_neighbors_short_2body;
Kokkos::View<int*,DeviceType> d_numneigh_short_2body;
Kokkos::View<int**,DeviceType> d_neighbors_short_3body;
Kokkos::View<int*,DeviceType> d_numneigh_short_3body;
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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