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pair_eam_lj_gpu.h
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Sat, Sep 14, 16:48
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Mon, Sep 16, 16:48 (1 d, 22 h)
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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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