pair_tersoff_zbl_gpu.h
f5cf1f1314b0lammm-devel

pair_tersoff_zbl_gpu.h
View Options

			/* ----------------------------------------------------------------------
			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/zbl/gpu,PairTersoffZBLGPU)

			#else

			#ifndef LMP_PAIR_TERSOFF_ZBL_GPU_H
			#define LMP_PAIR_TERSOFF_ZBL_GPU_H

			#include "pair_tersoff_zbl.h"

			namespace LAMMPS_NS {

			class PairTersoffZBLGPU : public PairTersoffZBL {
			public:
			PairTersoffZBLGPU(class LAMMPS *);
			~PairTersoffZBLGPU();
			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 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.

			*/