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pair_eam_alloy_gpu.h
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Wed, Oct 16, 15:09
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rLAMMPS lammps
pair_eam_alloy_gpu.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
(
eam
/
alloy
/
gpu
,
PairEAMAlloyGPU
)
#else
#ifndef LMP_PAIR_EAM_ALLOY_GPU_H
#define LMP_PAIR_EAM_ALLOY_GPU_H
#include "pair_eam.h"
namespace
LAMMPS_NS
{
class
PairEAMAlloyGPU
:
public
PairEAM
{
public:
PairEAMAlloyGPU
(
class
LAMMPS
*
);
virtual
~
PairEAMAlloyGPU
();
void
coeff
(
int
,
char
**
);
void
compute
(
int
,
int
);
void
init_style
();
double
single
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
double
&
);
double
memory_usage
();
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_forward_comm
(
int
,
int
,
double
*
);
enum
{
GPU_FORCE
,
GPU_NEIGH
,
GPU_HYB_NEIGH
};
protected:
void
read_file
(
char
*
);
void
file2array
();
int
gpu_mode
;
double
cpu_time
;
void
*
fp_pinned
;
bool
fp_single
;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu
package
E: Cannot use newton pair with eam/alloy/gpu pair style
Self-explanatory.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: No matching element in EAM potential file
The EAM potential file does not contain elements that match the
requested elements.
E: Cannot open EAM potential file %s
The specified EAM potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect element names in EAM potential file
The element names in the EAM file do not match those requested.
*/
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