lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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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 ArrayTypes<DeviceType> AT;
  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 AT::t_x_array_randomread x;
  typename AT::t_f_array f;
  typename AT::t_float_1d_randomread q;

  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 neighflag,newton_pair;
  int nlocal,nall,eflag,vflag;

  double e_shift,f_shift;

  double special_coul[4];
  double qqrd2e;

  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;

  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.

*/