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lammps/src/USER-CUDA/pair_lj_gromacs_cuda.h
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pair_lj_gromacs_cuda.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
Original Version:
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
See the README file in the top-level LAMMPS directory.
-----------------------------------------------------------------------
USER-CUDA Package and associated modifications:
https://sourceforge.net/projects/lammpscuda/
Christian Trott, christian.trott@tu-ilmenau.de
Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
Theoretical Physics II, University of Technology Ilmenau, Germany
See the README file in the USER-CUDA directory.
This software is distributed under the GNU General Public License.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(lj/gromacs/cuda,PairLJGromacsCuda)
#else
#ifndef LMP_PAIR_LJ_GROMACS_CUDA_H
#define LMP_PAIR_LJ_GROMACS_CUDA_H
#include "pair_lj_gromacs.h"
#include "cuda_data.h"
namespace LAMMPS_NS {
class PairLJGromacsCuda : public PairLJGromacs
{
public:
PairLJGromacsCuda(class LAMMPS *);
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_list(int, class NeighList *);
void init_style();
void ev_setup(int eflag, int vflag);
protected:
class Cuda *cuda;
void allocate();
bool allocated2;
class CudaNeighList* cuda_neigh_list;
cCudaData<double , F_FLOAT , x >* cu_lj1_gm;
cCudaData<double , F_FLOAT , x >* cu_lj2_gm;
cCudaData<double , F_FLOAT , x >* cu_lj3_gm;
cCudaData<double , F_FLOAT , x >* cu_lj4_gm;
cCudaData<double , F_FLOAT , x >* cu_ljsw1_gm;
cCudaData<double , F_FLOAT , x >* cu_ljsw2_gm;
cCudaData<double , F_FLOAT , x >* cu_ljsw3_gm;
cCudaData<double , F_FLOAT , x >* cu_ljsw4_gm;
cCudaData<double , F_FLOAT , x >* cu_ljsw5_gm;
};
}
#endif
#endif
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