/* ---------------------------------------------------------------------- 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. ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Contributing authors: Mike Brown (ORNL), brownw@ornl.gov ------------------------------------------------------------------------- */ #include #include #include #include "cmmc_long_gpu_memory.h" using namespace std; static CMML_GPU_Memory CMMLMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- bool cmml_gpu_init(const int ntypes, double **cutsq, int **cg_type, double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj4, double **offset, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen, double **host_cut_ljsq, double host_cut_coulsq, double *host_special_coul, const double qqrd2e, const double g_ewald) { CMMLMF.clear(); gpu_mode=CMMLMF.device->gpu_mode(); double gpu_split=CMMLMF.device->particle_split(); int first_gpu=CMMLMF.device->first_device(); int last_gpu=CMMLMF.device->last_device(); int world_me=CMMLMF.device->world_me(); int gpu_rank=CMMLMF.device->gpu_rank(); int procs_per_gpu=CMMLMF.device->procs_per_gpu(); CMMLMF.device->init_message(screen,"cg/cmm/coul/long",first_gpu,last_gpu); bool message=false; if (world_me==0 && screen) message=true; if (message) { fprintf(screen,"Initializing GPU and compiling on process 0..."); fflush(screen); } if (world_me==0) { bool init_ok=CMMLMF.init(ntypes, cutsq, cg_type, host_lj1, host_lj2, host_lj3, host_lj4, offset, special_lj, inum, nall, 300, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e,g_ewald); if (!init_ok) return false; } MPI_Barrier(MPI_COMM_WORLD); if (message) fprintf(screen,"Done.\n"); for (int i=0; igpu_comm); if (message) fprintf(screen,"Done.\n"); } if (message) fprintf(screen,"\n"); return true; } void cmml_gpu_clear() { CMMLMF.clear(); } int * cmml_gpu_compute_n(const int timestep, const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *boxlo, double *boxhi, int *tag, int **nspecial, int **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success, double *host_q) { return CMMLMF.compute(timestep, ago, inum_full, nall, host_x, host_type, boxlo, boxhi, tag, nspecial, special, eflag, vflag, eatom, vatom, host_start, cpu_time, success, host_q); } void cmml_gpu_compute(const int timestep, const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success, double *host_q) { CMMLMF.compute(timestep,ago,inum_full,nall,host_x,host_type,ilist,numj, firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success, host_q); } double cmml_gpu_bytes() { return CMMLMF.host_memory_usage(); }