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lammps/src/KOKKOS/pair_coul_cut_kokkos.h
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pair_coul_cut_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(coul/cut/kk,PairCoulCutKokkos<LMPDeviceType>)
PairStyle(coul/cut/kk/device,PairCoulCutKokkos<LMPDeviceType>)
PairStyle(coul/cut/kk/host,PairCoulCutKokkos<LMPHostType>)
#else
#ifndef LMP_PAIR_COUL_CUT_KOKKOS_H
#define LMP_PAIR_COUL_CUT_KOKKOS_H
#include "pair_kokkos.h"
#include "pair_coul_cut.h"
#include "neigh_list_kokkos.h"
namespace LAMMPS_NS {
template<class DeviceType>
class PairCoulCutKokkos : public PairCoulCut {
public:
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
PairCoulCutKokkos(class LAMMPS *);
~PairCoulCutKokkos();
void compute(int, int);
void settings(int, char **);
void init_style();
double init_one(int, int);
struct params_coul{
KOKKOS_INLINE_FUNCTION
params_coul(){cutsq=0,scale=0;};
KOKKOS_INLINE_FUNCTION
params_coul(int i){cutsq=0,scale=0;};
F_FLOAT cutsq, scale;
};
protected:
void cleanup_copy();
template<bool STACKPARAMS, class Specialisation>
KOKKOS_INLINE_FUNCTION
F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
const int& itype, const int& jtype) const {
return 0.0;
}
template<bool STACKPARAMS, class Specialisation>
KOKKOS_INLINE_FUNCTION
F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
template<bool STACKPARAMS, class Specialisation>
KOKKOS_INLINE_FUNCTION
F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
const int& itype, const int& jtype) const{
return 0;
}
template<bool STACKPARAMS, class Specialisation>
KOKKOS_INLINE_FUNCTION
F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
params_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
int neighflag;
int nlocal,nall,eflag,vflag;
double special_coul[4];
double special_lj[4];
double qqrd2e;
void allocate();
friend class PairComputeFunctor<PairCoulCutKokkos,FULL,true>;
friend class PairComputeFunctor<PairCoulCutKokkos,HALF,true>;
friend class PairComputeFunctor<PairCoulCutKokkos,HALFTHREAD,true>;
friend class PairComputeFunctor<PairCoulCutKokkos,FULL,false>;
friend class PairComputeFunctor<PairCoulCutKokkos,HALF,false>;
friend class PairComputeFunctor<PairCoulCutKokkos,HALFTHREAD,false>;
friend EV_FLOAT pair_compute_neighlist<PairCoulCutKokkos,FULL,void>(PairCoulCutKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute_neighlist<PairCoulCutKokkos,HALF,void>(PairCoulCutKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute_neighlist<PairCoulCutKokkos,HALFTHREAD,void>(PairCoulCutKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute<PairCoulCutKokkos,void>(PairCoulCutKokkos*,
NeighListKokkos<DeviceType>*);
friend void pair_virial_fdotr_compute<PairCoulCutKokkos>(PairCoulCutKokkos*);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot use chosen neighbor list style with coul/cut/kk
That style is not supported by Kokkos.
*/
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