pair_eam_lj_gpu.h
86b6a0044923master

pair_eam_lj_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(eam/lj/gpu,PairEAMLJGPU)

			#else

			#ifndef LMP_PAIR_EAM_LJ_GPU_H
			#define LMP_PAIR_EAM_LJ_GPU_H

			#include "stdio.h"
			#include "pair_eam.h"

			namespace LAMMPS_NS {

			class PairEAMLJGPU : public PairEAM {
			public:

			PairEAMLJGPU(class LAMMPS *);
			virtual ~PairEAMLJGPU();
			void compute(int, int);
			void settings(int, char **);
			void coeff(int, char **);
			void init_style();
			double init_one(int, int);
			double memory_usage();
			void cpu_compute(int, int, int, int, int , int , int **);
			void cpu_compute_energy(int, int, int, int, int , int , int **);

			int pack_comm(int, int , double , int, int *);
			void unpack_comm(int, int, double *);

			enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };

			protected:
			double cut_global;
			double **cut;
			double epsilon,sigma;
			double lj1,lj2,lj3,lj4,**offset;

			void allocate();
			};

			}

			#endif
			#endif