/*************************************************************************** coul_long_cs_ext.cpp ------------------- Trung Nguyen (Northwestern) Functions for LAMMPS access to coul/long/cs acceleration routines. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ begin : June 2018 email : ndactrung@gmail.com ***************************************************************************/ #include #include #include #include "lal_coul_long_cs.h" using namespace std; using namespace LAMMPS_AL; static CoulLongCS CLCSMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- int clcs_gpu_init(const int ntypes, double **host_scale, 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_coulsq, double *host_special_coul, const double qqrd2e, const double g_ewald) { CLCSMF.clear(); gpu_mode=CLCSMF.device->gpu_mode(); double gpu_split=CLCSMF.device->particle_split(); int first_gpu=CLCSMF.device->first_device(); int last_gpu=CLCSMF.device->last_device(); int world_me=CLCSMF.device->world_me(); int gpu_rank=CLCSMF.device->gpu_rank(); int procs_per_gpu=CLCSMF.device->procs_per_gpu(); CLCSMF.device->init_message(screen,"coul/long/cs",first_gpu,last_gpu); bool message=false; if (CLCSMF.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=CLCSMF.init(ntypes, host_scale, inum, nall, 300, maxspecial, cell_size, gpu_split, screen, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); CLCSMF.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) CLCSMF.estimate_gpu_overhead(); return init_ok; } // --------------------------------------------------------------------------- // Copy updated coeffs from host to device // --------------------------------------------------------------------------- void clcs_gpu_reinit(const int ntypes, double **host_scale) { int world_me=CLCSMF.device->world_me(); int gpu_rank=CLCSMF.device->gpu_rank(); int procs_per_gpu=CLCSMF.device->procs_per_gpu(); if (world_me==0) CLCSMF.reinit(ntypes, host_scale); CLCSMF.device->world_barrier(); for (int i=0; igpu_barrier(); } } void clcs_gpu_clear() { CLCSMF.clear(); } int** clcs_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 CLCSMF.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 clcs_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) { CLCSMF.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 clcs_gpu_bytes() { return CLCSMF.host_memory_usage(); }