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lammps/src/KOKKOS/pair_eam_fs_kokkos.h
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pair_eam_fs_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(eam/fs/kk,PairEAMFSKokkos<LMPDeviceType>)
PairStyle(eam/fs/kk/device,PairEAMFSKokkos<LMPDeviceType>)
PairStyle(eam/fs/kk/host,PairEAMFSKokkos<LMPHostType>)
#else
#ifndef LMP_PAIR_EAM_FS_KOKKOS_H
#define LMP_PAIR_EAM_FS_KOKKOS_H
#include <stdio.h>
#include "pair_kokkos.h"
#include "pair_eam.h"
#include "neigh_list_kokkos.h"
namespace LAMMPS_NS {
struct TagPairEAMFSPackForwardComm{};
struct TagPairEAMFSUnpackForwardComm{};
struct TagPairEAMFSInitialize{};
template<int NEIGHFLAG, int NEWTON_PAIR>
struct TagPairEAMFSKernelA{};
template<int EFLAG>
struct TagPairEAMFSKernelB{};
template<int EFLAG>
struct TagPairEAMFSKernelAB{};
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
struct TagPairEAMFSKernelC{};
// Cannot use virtual inheritance on the GPU
template<class DeviceType>
class PairEAMFSKokkos : public PairEAM {
public:
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=0};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
typedef EV_FLOAT value_type;
PairEAMFSKokkos(class LAMMPS *);
virtual ~PairEAMFSKokkos();
virtual void compute(int, int);
void init_style();
void coeff(int, char **);
KOKKOS_INLINE_FUNCTION
void operator()(TagPairEAMFSPackForwardComm, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagPairEAMFSUnpackForwardComm, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagPairEAMFSInitialize, const int&) const;
template<int NEIGHFLAG, int NEWTON_PAIR>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairEAMFSKernelA<NEIGHFLAG,NEWTON_PAIR>, const int&) const;
template<int EFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairEAMFSKernelB<EFLAG>, const int&, EV_FLOAT&) const;
template<int EFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairEAMFSKernelB<EFLAG>, const int&) const;
template<int EFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairEAMFSKernelAB<EFLAG>, const int&, EV_FLOAT&) const;
template<int EFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairEAMFSKernelAB<EFLAG>, const int&) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairEAMFSKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairEAMFSKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
template<int NEIGHFLAG, int NEWTON_PAIR>
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;
virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
int, int *);
virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
virtual int pack_forward_comm(int, int *, double *, int, int *);
virtual void unpack_forward_comm(int, int, double *);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
protected:
void cleanup_copy();
typename AT::t_x_array_randomread x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_tagint_1d tag;
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::tdual_ffloat_1d k_rho;
DAT::tdual_ffloat_1d k_fp;
DAT::t_ffloat_1d d_rho;
typename AT::t_ffloat_1d v_rho;
DAT::t_ffloat_1d d_fp;
HAT::t_ffloat_1d h_rho;
HAT::t_ffloat_1d h_fp;
DAT::t_int_1d_randomread d_type2frho;
DAT::t_int_2d_randomread d_type2rhor;
DAT::t_int_2d_randomread d_type2z2r;
typedef Kokkos::DualView<F_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_ffloat_2d_n7;
typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread;
typedef typename tdual_ffloat_2d_n7::t_host t_host_ffloat_2d_n7;
t_ffloat_2d_n7_randomread d_frho_spline;
t_ffloat_2d_n7_randomread d_rhor_spline;
t_ffloat_2d_n7_randomread d_z2r_spline;
virtual void file2array();
void file2array_fs();
void array2spline();
void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);
void read_file(char *);
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 iswap;
int first;
typename AT::t_int_2d d_sendlist;
typename AT::t_xfloat_1d_um v_buf;
int neighflag,newton_pair;
int nlocal,nall,eflag,vflag;
friend void pair_virial_fdotr_compute<PairEAMFSKokkos>(PairEAMFSKokkos*);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Cannot use chosen neighbor list style with pair eam/kk/fs
Self-explanatory.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: No matching element in EAM potential file
The EAM potential file does not contain elements that match the
requested elements.
E: Cannot open EAM potential file %s
The specified EAM potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect element names in EAM potential file
The element names in the EAM file do not match those requested.
*/
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