pair_lj_gromacs_gpu.h
7875009218a7efficient_neuronet

pair_lj_gromacs_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(lj/gromacs/gpu,PairLJGromacsGPU)

			#else

			#ifndef LMP_PAIR_LJ_GROMACS_GPU_H
			#define LMP_PAIR_LJ_GROMACS_GPU_H

			#include "pair_lj_gromacs.h"

			namespace LAMMPS_NS {

			class PairLJGromacsGPU : public PairLJGromacs {
			public:
			PairLJGromacsGPU(LAMMPS *lmp);
			~PairLJGromacsGPU();
			void cpu_compute(int, int, int, int, int , int , int **);
			void compute(int, int);
			void init_style();
			double memory_usage();

			enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };

			private:
			int gpu_mode;
			double cpu_time;
			};

			}
			#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 lj/gromacs/gpu pair style

			Self-explanatory.

			*/