212 lines
7.6 KiB
C++
212 lines
7.6 KiB
C++
/* -*- 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 "kokkos_base.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 KokkosBase {
|
|
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();
|
|
void compute(int, int);
|
|
void init_style();
|
|
void *extract(const char *, int &) { return NULL; }
|
|
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;
|
|
|
|
int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
|
|
int, int *);
|
|
void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
|
|
int pack_forward_comm(int, int *, double *, int, int *);
|
|
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;
|
|
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
|
|
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
|
|
|
|
int need_dup;
|
|
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho;
|
|
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
|
|
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
|
|
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
|
|
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho;
|
|
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
|
|
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
|
|
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
|
|
|
|
DAT::tdual_ffloat_1d k_rho;
|
|
DAT::tdual_ffloat_1d k_fp;
|
|
typename AT::t_ffloat_1d d_rho;
|
|
typename AT::t_ffloat_1d d_fp;
|
|
HAT::t_ffloat_1d h_rho;
|
|
HAT::t_ffloat_1d h_fp;
|
|
|
|
typename AT::t_int_1d_randomread d_type2frho;
|
|
typename AT::t_int_2d_randomread d_type2rhor;
|
|
typename AT::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;
|
|
|
|
void file2array();
|
|
void file2array_fs();
|
|
void array2spline();
|
|
void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);
|
|
void read_file(char *);
|
|
|
|
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 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.
|
|
|
|
*/
|