temporarily remove non-compiling KOKKOS sources
This commit is contained in:
Axel Kohlmeyer
File diff suppressed because it is too large
Load Diff
@ -1,188 +0,0 @@
|
||||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
https://www.lammps.org/, Sandia National Laboratories
|
||||
LAMMPS development team: developers@lammps.org
|
||||
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
Contributing author: Ajinkya Hire (Univ. of Florida),
|
||||
Hendrik Kraß (Univ. of Constance),
|
||||
Matthias Rupp (Luxembourg Institute of Science and Technology),
|
||||
Richard Hennig (Univ of Florida)
|
||||
---------------------------------------------------------------------- */
|
||||
|
||||
#ifdef PAIR_CLASS
|
||||
// clang-format off
|
||||
PairStyle(uf3/kk,PairUF3Kokkos<LMPDeviceType>)
|
||||
PairStyle(uf3/kk/device,PairUF3Kokkos<LMPDeviceType>)
|
||||
PairStyle(uf3/kk/host,PairUF3Kokkos<LMPHostType>)
|
||||
// clang-format on
|
||||
#else
|
||||
|
||||
#ifndef LMP_PAIR_UF3_KOKKOS_H
|
||||
#define LMP_PAIR_UF3_KOKKOS_H
|
||||
|
||||
#include "kokkos.h"
|
||||
#include "pair_kokkos.h"
|
||||
#include "pair_uf3.h"
|
||||
|
||||
template <int NEIGHFLAG, int EVFLAG> struct TagPairUF3ComputeFullA {};
|
||||
struct TagPairUF3ComputeShortNeigh {};
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
template <class DeviceType> class PairUF3Kokkos : public PairUF3 {
|
||||
public:
|
||||
PairUF3Kokkos(class LAMMPS *);
|
||||
~PairUF3Kokkos() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void allocate() override;
|
||||
void init_style() override;
|
||||
void init_list(int, class NeighList *) override; // needed for ptr to full neigh list
|
||||
double init_one(int, int) override; // needed for cutoff radius for neighbour list
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
template <typename T, typename V> void copy_2d(V &d, T **h, int m, int n);
|
||||
template <typename T, typename V> void copy_3d(V &d, T ***h, int m, int n, int o);
|
||||
|
||||
template <int NEIGHFLAG, int EVFLAG>
|
||||
KOKKOS_INLINE_FUNCTION void operator()(TagPairUF3ComputeFullA<NEIGHFLAG, EVFLAG>, const int &,
|
||||
EV_FLOAT &) const;
|
||||
|
||||
template <int NEIGHFLAG, int EVFLAG>
|
||||
KOKKOS_INLINE_FUNCTION void operator()(TagPairUF3ComputeFullA<NEIGHFLAG, EVFLAG>,
|
||||
const int &) const;
|
||||
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void operator()(TagPairUF3ComputeShortNeigh, const int &) const;
|
||||
|
||||
enum { EnabledNeighFlags = FULL };
|
||||
enum { COUL_FLAG = 0 };
|
||||
typedef DeviceType device_type;
|
||||
typedef ArrayTypes<DeviceType> AT;
|
||||
typedef EV_FLOAT value_type;
|
||||
|
||||
protected:
|
||||
typename AT::tdual_ffloat_2d k_cutsq;//Create a DualView, defination of tdual_ffloat_2d in kokkos_type.h
|
||||
typename AT::t_ffloat_2d d_cutsq; //t_ffloat_2d = t_dev ==> Creates a new View d_cutsq
|
||||
//the type of d_cutsq is decided by the Device(not host) type for the DualView k_cutsq
|
||||
//Meaning the memory location of d_cutsq is the same as the Device(not host) memory location of
|
||||
//k_cutsq
|
||||
typedef Kokkos::DualView<F_FLOAT***, Kokkos::LayoutRight, DeviceType> tdual_ffloat_3d;
|
||||
typedef Kokkos::DualView<F_FLOAT****, Kokkos::LayoutRight, DeviceType> tdual_ffloat_4d;
|
||||
tdual_ffloat_3d k_cut_3b;
|
||||
tdual_ffloat_4d k_min_cut_3b;
|
||||
typename tdual_ffloat_3d::t_dev d_cut_3b;
|
||||
typename tdual_ffloat_4d::t_dev d_min_cut_3b;
|
||||
template <typename TYPE> void destroy_3d(TYPE data, typename TYPE::value_type*** &array);
|
||||
template <typename TYPE> void destroy_4d(TYPE data, typename TYPE::value_type**** &array);
|
||||
Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> /*d_cutsq,*/ d_cut_3b_list;
|
||||
//Kokkos::View<F_FLOAT ***, LMPDeviceType::array_layout, LMPDeviceType> d_cut_3b;
|
||||
|
||||
Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_coefficients_2b;
|
||||
Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_dncoefficients_2b;
|
||||
Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_n2b_knot;
|
||||
Kokkos::View<F_FLOAT *, LMPDeviceType::array_layout, LMPDeviceType> d_n2b_knot_spacings;
|
||||
Kokkos::View<int **, LMPDeviceType::array_layout, LMPDeviceType> map2b;
|
||||
Kokkos::View<F_FLOAT[4][4], LMPDeviceType::array_layout, LMPDeviceType> constants;
|
||||
Kokkos::View<F_FLOAT[3][3], LMPDeviceType::array_layout, LMPDeviceType> dnconstants;
|
||||
Kokkos::View<F_FLOAT ***, LMPDeviceType::array_layout, LMPDeviceType> d_n3b_knot_matrix;
|
||||
Kokkos::View<F_FLOAT ****, LMPDeviceType::array_layout, LMPDeviceType> d_coefficients_3b;
|
||||
Kokkos::View<F_FLOAT *****, LMPDeviceType::array_layout, LMPDeviceType> d_dncoefficients_3b;
|
||||
Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_n3b_knot_spacings;
|
||||
Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_n3b_knot_matrix_spacings;
|
||||
Kokkos::View<int ***, LMPDeviceType::array_layout, LMPDeviceType> map3b;
|
||||
|
||||
Kokkos::View<F_FLOAT **[16], LMPDeviceType::array_layout, LMPDeviceType> constants_2b;
|
||||
Kokkos::View<F_FLOAT **[9], LMPDeviceType::array_layout, LMPDeviceType> dnconstants_2b;
|
||||
Kokkos::View<F_FLOAT ***[16], LMPDeviceType::array_layout, LMPDeviceType> constants_3b;
|
||||
Kokkos::View<F_FLOAT ***[9], LMPDeviceType::array_layout, LMPDeviceType> dnconstants_3b;
|
||||
|
||||
std::vector<F_FLOAT> get_constants(double *knots, double coefficient);
|
||||
std::vector<F_FLOAT> get_dnconstants(double *knots, double coefficient);
|
||||
|
||||
int coefficients_created = 0;
|
||||
void create_coefficients();
|
||||
void create_3b_coefficients();
|
||||
void create_2b_coefficients();
|
||||
std::vector<F_FLOAT> get_coefficients(const double *knots, const double coefficient) const;
|
||||
std::vector<F_FLOAT> get_dncoefficients(const double *knots, const double coefficient) const;
|
||||
|
||||
template <int EVFLAG>
|
||||
void twobody(const int itype, const int jtype, const F_FLOAT r, F_FLOAT &evdwl,
|
||||
F_FLOAT &fpair) const;
|
||||
template <int EVFLAG>
|
||||
void threebody(const int itype, const int jtype, const int ktype, const F_FLOAT value_rij,
|
||||
const F_FLOAT value_rik, const F_FLOAT value_rjk, F_FLOAT &evdwl3,
|
||||
F_FLOAT (&fforce)[3]) 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;
|
||||
|
||||
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 AT::t_efloat_1d d_eatom;
|
||||
typename AT::t_virial_array d_vatom;
|
||||
|
||||
using ScatterFType = Kokkos::Experimental::ScatterView<F_FLOAT *[3], Kokkos::LayoutRight,
|
||||
typename DeviceType::memory_space>;
|
||||
ScatterFType fscatter;
|
||||
using ScatterVType = Kokkos::Experimental::ScatterView<F_FLOAT *[6], Kokkos::LayoutRight,
|
||||
typename DeviceType::memory_space>;
|
||||
ScatterVType vscatter;
|
||||
using ScatterCVType = Kokkos::Experimental::ScatterView<F_FLOAT *[9], Kokkos::LayoutRight,
|
||||
typename DeviceType::memory_space>;
|
||||
ScatterCVType cvscatter;
|
||||
using ScatterEType = Kokkos::Experimental::ScatterView<E_FLOAT *, LMPDeviceType::array_layout,
|
||||
typename DeviceType::memory_space>;
|
||||
ScatterEType escatter;
|
||||
|
||||
typename AT::t_neighbors_2d d_neighbors;
|
||||
typename AT::t_int_1d_randomread d_ilist;
|
||||
typename AT::t_int_1d_randomread d_numneigh;
|
||||
|
||||
int neighflag, newton_pair;
|
||||
int nlocal, nall, eflag, vflag;
|
||||
|
||||
int inum;
|
||||
Kokkos::View<int **, DeviceType> d_neighbors_short;
|
||||
Kokkos::View<int *, DeviceType> d_numneigh_short;
|
||||
|
||||
friend void pair_virial_fdotr_compute<PairUF3Kokkos>(PairUF3Kokkos *);
|
||||
};
|
||||
|
||||
KOKKOS_INLINE_FUNCTION int min(int i, int j)
|
||||
{
|
||||
return i < j ? i : j;
|
||||
}
|
||||
KOKKOS_INLINE_FUNCTION int max(int i, int j)
|
||||
{
|
||||
return i > j ? i : j;
|
||||
}
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
#endif
|
||||
#endif
|
||||
|
||||
Reference in New Issue
Block a user