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lammps/src/GPU/pair_tersoff_gpu.h
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pair_tersoff_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(tersoff/gpu,PairTersoffGPU)
#else
#ifndef LMP_PAIR_TERSOFF_GPU_H
#define LMP_PAIR_TERSOFF_GPU_H
#include "pair_tersoff.h"
namespace LAMMPS_NS {
class PairTersoffGPU : public PairTersoff {
public:
PairTersoffGPU(class LAMMPS *);
~PairTersoffGPU();
void compute(int, int);
double init_one(int, int);
void init_style();
enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
protected:
void allocate();
int gpu_mode;
double cpu_time;
int *gpulist;
};
}
#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: Pair style tersoff/gpu requires atom IDs
This is a requirement to use the tersoff/gpu potential.
E: Pair style tersoff/gpu requires newton pair off
See the newton command. This is a restriction to use this pair style.
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
*/
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