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lammps/src/GPU/pair_eam_alloy_gpu.h
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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();
void *extract(const char *, int &) { return NULL; }
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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