/*************************************************************************** sw_ext.cpp ------------------- W. Michael Brown (ORNL) Functions for LAMMPS access to sw acceleration routines. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ begin : Tue March 26, 2013 email : brownw@ornl.gov ***************************************************************************/ #include #include #include #include "lal_sw.h" using namespace std; using namespace LAMMPS_AL; static SW SWMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors, const double cell_size, int &gpu_mode, FILE *screen, int* host_map, const int nelements, int*** host_elem2param, const int nparams, const double* sw_epsilon, const double* sw_sigma, const double* sw_lambda, const double* sw_gamma, const double* sw_costheta, const double* sw_biga, const double* sw_bigb, const double* sw_powerp, const double* sw_powerq, const double* sw_cut, const double* sw_cutsq) { SWMF.clear(); gpu_mode=SWMF.device->gpu_mode(); double gpu_split=SWMF.device->particle_split(); int first_gpu=SWMF.device->first_device(); int last_gpu=SWMF.device->last_device(); int world_me=SWMF.device->world_me(); int gpu_rank=SWMF.device->gpu_rank(); int procs_per_gpu=SWMF.device->procs_per_gpu(); // disable host/device split for now if (gpu_split != 1.0) return -8; SWMF.device->init_message(screen,"sw/gpu",first_gpu,last_gpu); bool message=false; if (SWMF.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=SWMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen, host_map, nelements, host_elem2param, nparams, sw_epsilon, sw_sigma, sw_lambda, sw_gamma, sw_costheta, sw_biga, sw_bigb, sw_powerp, sw_powerq, sw_cut, sw_cutsq); SWMF.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) SWMF.estimate_gpu_overhead(); return init_ok; } void sw_gpu_clear() { SWMF.clear(); } int ** sw_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) { return SWMF.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); } void sw_gpu_compute(const int ago, const int nlocal, const int nall, const int nlist, 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) { SWMF.compute(ago,nlocal,nall,nlist,host_x,host_type,ilist,numj, firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success); } double sw_gpu_bytes() { return SWMF.host_memory_usage(); }