/* ---------------------------------------------------------------------- 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(gauss/gpu,PairGaussGPU) #else #ifndef LMP_PAIR_GAUSS_GPU_H #define LMP_PAIR_GAUSS_GPU_H #include "pair_gauss.h" namespace LAMMPS_NS { class PairGaussGPU : public PairGauss { public: PairGaussGPU(LAMMPS *lmp); ~PairGaussGPU(); 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; 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: Cannot use newton pair with gauss/gpu pair style Self-explanatory. */