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pair_table_rx_kokkos.h
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Wed, Jul 10, 09:44

pair_table_rx_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(table/rx/kk,PairTableRXKokkos<LMPDeviceType>)
PairStyle(table/rx/kk/device,PairTableRXKokkos<LMPDeviceType>)
PairStyle(table/rx/kk/host,PairTableRXKokkos<LMPHostType>)
#else
#ifndef LMP_PAIR_TABLE_RX_KOKKOS_H
#define LMP_PAIR_TABLE_RX_KOKKOS_H
#include "pair_table_kokkos.h"
#include "kokkos_few.h"
namespace LAMMPS_NS {
template<class DeviceType>
class PairTableRXKokkos : public PairTable {
public:
using DAT = ArrayTypes<DeviceType>;
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2};
typedef DeviceType device_type;
PairTableRXKokkos(class LAMMPS *);
virtual ~PairTableRXKokkos();
virtual void compute(int, int);
template<int TABSTYLE>
void compute_style(int, int);
void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
virtual double single(int, int, int, int, double, double, double, double &);
void init_style();
struct TableDeviceConst {
typename ArrayTypes<DeviceType>::t_ffloat_2d cutsq;
typename ArrayTypes<DeviceType>::t_int_2d tabindex;
typename ArrayTypes<DeviceType>::t_int_1d nshiftbits,nmask;
typename ArrayTypes<DeviceType>::t_ffloat_1d innersq,invdelta,deltasq6;
typename ArrayTypes<DeviceType>::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2;
};
struct TableDevice {
typename ArrayTypes<DeviceType>::t_ffloat_2d cutsq;
typename ArrayTypes<DeviceType>::t_int_2d tabindex;
typename ArrayTypes<DeviceType>::t_int_1d nshiftbits,nmask;
typename ArrayTypes<DeviceType>::t_ffloat_1d innersq,invdelta,deltasq6;
typename ArrayTypes<DeviceType>::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2;
};
struct TableHost {
typename ArrayTypes<LMPHostType>::t_ffloat_2d cutsq;
typename ArrayTypes<LMPHostType>::t_int_2d tabindex;
typename ArrayTypes<LMPHostType>::t_int_1d nshiftbits,nmask;
typename ArrayTypes<LMPHostType>::t_ffloat_1d innersq,invdelta,deltasq6;
typename ArrayTypes<LMPHostType>::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2;
};
TableDeviceConst d_table_const;
TableDevice* d_table;
TableHost* h_table;
Few<Few<F_FLOAT, MAX_TYPES_STACKPARAMS+1>, MAX_TYPES_STACKPARAMS+1> m_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
virtual void allocate();
void compute_table(Table *);
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
int neighflag;
int update_table;
void create_kokkos_tables();
void cleanup_copy();
friend void pair_virial_fdotr_compute<PairTableRXKokkos>(PairTableRXKokkos*);
/* PairTableRX members */
int nspecies;
char *site1, *site2;
int isite1, isite2;
bool fractionalWeighting;
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/

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