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lammps/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
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pair_lj_charmm_coul_charmm_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/charmm/coul/charmm/kk,PairLJCharmmCoulCharmmKokkos<LMPDeviceType>)
PairStyle(lj/charmm/coul/charmm/kk/device,PairLJCharmmCoulCharmmKokkos<LMPDeviceType>)
PairStyle(lj/charmm/coul/charmm/kk/host,PairLJCharmmCoulCharmmKokkos<LMPHostType>)
#else
#ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_KOKKOS_H
#define LMP_PAIR_LJ_CHARMM_COUL_CHARMM_KOKKOS_H
#include "pair_kokkos.h"
#include "pair_lj_charmm_coul_charmm.h"
#include "neigh_list_kokkos.h"
namespace LAMMPS_NS {
template<class DeviceType>
class PairLJCharmmCoulCharmmKokkos : public PairLJCharmmCoulCharmm {
public:
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJCharmmCoulCharmmKokkos(class LAMMPS *);
~PairLJCharmmCoulCharmmKokkos();
void compute(int, int);
void settings(int, char **);
void init_tables(double cut_coul, double *cut_respa);
void init_style();
double init_one(int, int);
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_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;
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_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 12 atom types
params_lj_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 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_float_1d_randomread q;
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;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
typename AT::t_ffloat_1d_randomread
d_rtable, d_drtable, d_ftable, d_dftable,
d_ctable, d_dctable, d_etable, d_detable;
int neighflag;
int nlocal,nall,eflag,vflag;
double special_coul[4];
double special_lj[4];
double qqrd2e;
void allocate();
friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,FULL,true,CoulLongTable<1> >;
friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALF,true,CoulLongTable<1> >;
friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALFTHREAD,true,CoulLongTable<1> >;
friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,FULL,false,CoulLongTable<1> >;
friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALF,false,CoulLongTable<1> >;
friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALFTHREAD,false,CoulLongTable<1> >;
friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmKokkos,FULL,CoulLongTable<1> >(PairLJCharmmCoulCharmmKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmKokkos,HALF,CoulLongTable<1> >(PairLJCharmmCoulCharmmKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmKokkos,HALFTHREAD,CoulLongTable<1> >(PairLJCharmmCoulCharmmKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute<PairLJCharmmCoulCharmmKokkos,CoulLongTable<1> >(PairLJCharmmCoulCharmmKokkos*,
NeighListKokkos<DeviceType>*);
friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,FULL,true,CoulLongTable<0> >;
friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALF,true,CoulLongTable<0> >;
friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALFTHREAD,true,CoulLongTable<0> >;
friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,FULL,false,CoulLongTable<0> >;
friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALF,false,CoulLongTable<0> >;
friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALFTHREAD,false,CoulLongTable<0> >;
friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmKokkos,FULL,CoulLongTable<0> >(PairLJCharmmCoulCharmmKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmKokkos,HALF,CoulLongTable<0> >(PairLJCharmmCoulCharmmKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmKokkos,HALFTHREAD,CoulLongTable<0> >(PairLJCharmmCoulCharmmKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute<PairLJCharmmCoulCharmmKokkos,CoulLongTable<0> >(PairLJCharmmCoulCharmmKokkos*,
NeighListKokkos<DeviceType>*);
friend void pair_virial_fdotr_compute<PairLJCharmmCoulCharmmKokkos>(PairLJCharmmCoulCharmmKokkos*);
};
}
#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/charmm/coul/charmm/kk
Self-explanatory.
*/
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