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pair_eam_lj_gpu.h
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Sat, Sep 14, 16:48
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rLAMMPS lammps
pair_eam_lj_gpu.h
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/* ----------------------------------------------------------------------
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(eam/lj/gpu,PairEAMLJGPU)
#else
#ifndef LMP_PAIR_EAM_LJ_GPU_H
#define LMP_PAIR_EAM_LJ_GPU_H
#include "stdio.h"
#include "pair_eam.h"
namespace LAMMPS_NS {
class PairEAMLJGPU : public PairEAM {
public:
PairEAMLJGPU(class LAMMPS *);
virtual ~PairEAMLJGPU();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
double memory_usage();
void cpu_compute(int, int, int, int, int *, int *, int **);
void cpu_compute_energy(int, int, int, int, int *, int *, int **);
int pack_comm(int, int *, double *, int, int *);
void unpack_comm(int, int, double *);
enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
protected:
double cut_global;
double **cut;
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4,**offset;
void allocate();
};
}
#endif
#endif
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