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pair_resquared_gpu.h
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Mon, Sep 2, 17:34
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rLAMMPS lammps
pair_resquared_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
(
resquared
/
gpu
,
PairRESquaredGPU
)
#else
#ifndef LMP_PAIR_RESQUARED_GPU_H
#define LMP_PAIR_RESQUARED_GPU_H
#include "pair_resquared.h"
namespace
LAMMPS_NS
{
class
PairRESquaredGPU
:
public
PairRESquared
{
public:
PairRESquaredGPU
(
LAMMPS
*
lmp
);
~
PairRESquaredGPU
();
void
cpu_compute
(
int
,
int
,
int
,
int
,
int
*
,
int
*
,
int
**
);
void
compute
(
int
,
int
);
void
init_style
();
double
memory_usage
();
enum
{
GPU_FORCE
,
GPU_NEIGH
,
GPU_HYB_NEIGH
};
private:
int
gpu_mode
;
double
cpu_time
;
int
quat_nmax
;
double
**
quat
;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Pair resquared/gpu requires atom style ellipsoid
Self-explanatory.
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 resquared/gpu pair style
Self-explanatory.
E: Pair resquared/gpu requires atoms with same type have same shape
Self-explanatory.
*/
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