/*************************************************************************** coul_dsf_ext.cpp ------------------- Trung Dac Nguyen (ORNL) Functions for LAMMPS access to coul/dsf acceleration routines. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ begin : 8/15/2012 email : nguyentd@ornl.gov ***************************************************************************/ #include #include #include #include "lal_coul_dsf.h" using namespace std; using namespace LAMMPS_AL; static CoulDSF CDMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- int cdsf_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen, const double host_cut_coulsq, double *host_special_coul, const double qqrd2e, const double e_shift, const double f_shift, const double alpha) { CDMF.clear(); gpu_mode=CDMF.device->gpu_mode(); double gpu_split=CDMF.device->particle_split(); int first_gpu=CDMF.device->first_device(); int last_gpu=CDMF.device->last_device(); int world_me=CDMF.device->world_me(); int gpu_rank=CDMF.device->gpu_rank(); int procs_per_gpu=CDMF.device->procs_per_gpu(); CDMF.device->init_message(screen,"coul/dsf",first_gpu,last_gpu); bool message=false; if (CDMF.device->replica_me()==0 && screen) message=true; if (message) { fprintf(screen,"Initializing Device and compiling on process 0..."); fflush(screen); } int init_ok=0; if (world_me==0) init_ok=CDMF.init(ntypes, inum, nall, 300, maxspecial, cell_size, gpu_split, screen, host_cut_coulsq, host_special_coul, qqrd2e, e_shift, f_shift, alpha); CDMF.device->world_barrier(); if (message) fprintf(screen,"Done.\n"); for (int i=0; igpu_barrier(); if (message) fprintf(screen,"Done.\n"); } if (message) fprintf(screen,"\n"); if (init_ok==0) CDMF.estimate_gpu_overhead(); return init_ok; } void cdsf_gpu_clear() { CDMF.clear(); } int** cdsf_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double *boxlo, double *prd) { return CDMF.compute(ago, inum_full, nall, host_x, host_type, sublo, subhi, tag, nspecial, special, eflag, vflag, eatom, vatom, host_start, ilist, jnum, cpu_time, success, host_q, boxlo, prd); } void cdsf_gpu_compute(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, const int nlocal, double *boxlo, double *prd) { CDMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,firstneigh,eflag, vflag,eatom,vatom,host_start,cpu_time,success,host_q, nlocal,boxlo,prd); } double cdsf_gpu_bytes() { return CDMF.host_memory_usage(); }