1 /* -*- c++ -*- ---------------------------------------------------------- 2 LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator 3 https://www.lammps.org/, Sandia National Laboratories 4 Steve Plimpton, sjplimp@sandia.gov 5 6 Copyright (2003) Sandia Corporation. Under the terms of Contract 7 DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains 8 certain rights in this software. This software is distributed under 9 the GNU General Public License. 10 11 See the README file in the top-level LAMMPS directory. 12 ------------------------------------------------------------------------- */ 13 14 #ifdef PAIR_CLASS 15 // clang-format off 16 PairStyle(gauss/gpu,PairGaussGPU); 17 // clang-format on 18 #else 19 20 #ifndef LMP_PAIR_GAUSS_GPU_H 21 #define LMP_PAIR_GAUSS_GPU_H 22 23 #include "pair_gauss.h" 24 25 namespace LAMMPS_NS { 26 27 class PairGaussGPU : public PairGauss { 28 public: 29 PairGaussGPU(LAMMPS *lmp); 30 ~PairGaussGPU(); 31 void cpu_compute(int, int, int, int, int *, int *, int **); 32 void compute(int, int); 33 void init_style(); 34 void reinit(); 35 double memory_usage(); 36 37 enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; 38 39 private: 40 int gpu_mode; 41 double cpu_time; 42 }; 43 44 } // namespace LAMMPS_NS 45 #endif 46 #endif 47 48 /* ERROR/WARNING messages: 49 50 E: Insufficient memory on accelerator 51 52 There is insufficient memory on one of the devices specified for the gpu 53 package 54 55 E: Cannot use newton pair with gauss/gpu pair style 56 57 Self-explanatory. 58 59 */ 60