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pair_coul_wolf_kokkos.h
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Sun, Jun 23, 17:37

pair_coul_wolf_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/wolf/kk,PairCoulWolfKokkos<LMPDeviceType>)
PairStyle(coul/wolf/kk/device,PairCoulWolfKokkos<LMPDeviceType>)
PairStyle(coul/wolf/kk/host,PairCoulWolfKokkos<LMPHostType>)
#else
#ifndef LMP_PAIR_COUL_WOLF_KOKKOS_H
#define LMP_PAIR_COUL_WOLF_KOKKOS_H
#include "pair_kokkos.h"
#include "pair_coul_wolf.h"
#include "neigh_list_kokkos.h"
namespace LAMMPS_NS {
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
struct TagPairCoulWolfKernelA{};
template<class DeviceType>
class PairCoulWolfKokkos : public PairCoulWolf {
public:
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef EV_FLOAT value_type;
PairCoulWolfKokkos(class LAMMPS *);
~PairCoulWolfKokkos();
void compute(int, int);
void init_style();
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairCoulWolfKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairCoulWolfKernelA<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;
KOKKOS_INLINE_FUNCTION
int sbmask(const int& j) const;
protected:
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::t_virial_array d_vatom;
int neighflag,newton_pair;
int nlocal,nall,eflag,vflag;
double e_shift,f_shift;
double special_coul[4];
double qqrd2e;
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;
friend void pair_virial_fdotr_compute<PairCoulWolfKokkos>(PairCoulWolfKokkos*);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Cannot use chosen neighbor list style with coul/wolf/kk
That style is not supported by Kokkos.
*/

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