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pair_eam_cuda.h
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Thu, Nov 7, 08:16

pair_eam_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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
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/cuda,PairEAMCuda)
#else
#ifndef PAIR_EAM_CUDA_H
#define PAIR_EAM_CUDA_H
#include "cuda_data.h"
#include "pair_eam.h"
namespace LAMMPS_NS {
class PairEAMCuda : public PairEAM
{
public:
PairEAMCuda(class LAMMPS *);
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_list(int, class NeighList *);
void init_style();
void array2spline();
int pack_comm(int n, int *iswap, double *buf, int pbc_flag, int *pbc);
void unpack_comm(int n, int first, double *buf);
protected:
class Cuda *cuda;
void allocate();
bool allocated2;
virtual void ev_setup(int eflag, int vflag);
class CudaNeighList* cuda_neigh_list;
cCudaData<double, F_FLOAT, x>* cu_rho;
cCudaData<double, F_FLOAT, x>* cu_fp;
cCudaData<double, F_FLOAT, xyz>* cu_rhor_spline;
cCudaData<double, F_FLOAT, xyz>* cu_z2r_spline;
cCudaData<double, F_FLOAT, xyz>* cu_frho_spline;
};
}
#endif
#endif

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