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lammps/src/KOKKOS/pair_lj_expand_kokkos.h
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pair_lj_expand_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(lj/expand/kk,PairLJExpandKokkos<LMPDeviceType>)
PairStyle(lj/expand/kk/device,PairLJExpandKokkos<LMPDeviceType>)
PairStyle(lj/expand/kk/host,PairLJExpandKokkos<LMPHostType>)
#else
#ifndef LMP_PAIR_LJ_EXPAND_KOKKOS_H
#define LMP_PAIR_LJ_EXPAND_KOKKOS_H
#include "pair_kokkos.h"
#include "pair_lj_expand.h"
#include "neigh_list_kokkos.h"
namespace LAMMPS_NS {
template<class DeviceType>
class PairLJExpandKokkos : public PairLJExpand {
public:
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2};
enum {COUL_FLAG=0};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJExpandKokkos(class LAMMPS *);
~PairLJExpandKokkos();
void compute(int, int);
void settings(int, char **);
void init_style();
double init_one(int, int);
struct params_lj{
KOKKOS_INLINE_FUNCTION
params_lj(){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;shift=0;};
KOKKOS_INLINE_FUNCTION
params_lj(int i){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;shift=0;};
F_FLOAT cutsq,lj1,lj2,lj3,lj4,offset,shift;
};
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;
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;
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 {
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 {
return 0.0;
}
Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_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 AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
int newton_pair;
double special_lj[4];
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
int neighflag;
int nlocal,nall,eflag,vflag;
void allocate();
friend class PairComputeFunctor<PairLJExpandKokkos,FULL,true>;
friend class PairComputeFunctor<PairLJExpandKokkos,HALF,true>;
friend class PairComputeFunctor<PairLJExpandKokkos,HALFTHREAD,true>;
friend class PairComputeFunctor<PairLJExpandKokkos,N2,true>;
friend class PairComputeFunctor<PairLJExpandKokkos,FULL,false>;
friend class PairComputeFunctor<PairLJExpandKokkos,HALF,false>;
friend class PairComputeFunctor<PairLJExpandKokkos,HALFTHREAD,false>;
friend class PairComputeFunctor<PairLJExpandKokkos,N2,false>;
friend EV_FLOAT pair_compute_neighlist<PairLJExpandKokkos,FULL,void>(PairLJExpandKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute_neighlist<PairLJExpandKokkos,HALF,void>(PairLJExpandKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute_neighlist<PairLJExpandKokkos,HALFTHREAD,void>(PairLJExpandKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute_neighlist<PairLJExpandKokkos,N2,void>(PairLJExpandKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute<PairLJExpandKokkos,void>(PairLJExpandKokkos*,NeighListKokkos<DeviceType>*);
friend void pair_virial_fdotr_compute<PairLJExpandKokkos>(PairLJExpandKokkos*);
};
}
#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 Kokkos pair style with rRESPA inner/middle
Self-explanatory.
E: Cannot use chosen neighbor list style with lj/expand/kk
Self-explanatory.
*/
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