/*************************************************************************** buck_ext.cpp ------------------- Trung Dac Nguyen (ORNL) Functions for LAMMPS access to buck acceleration routines. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ begin : email : nguyentd@ornl.gov ***************************************************************************/ #include #include #include #include "lal_buck.h" using namespace std; using namespace LAMMPS_AL; static Buck BUCKMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- int buck_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, double **host_buck1, double **host_buck2, double **host_a, double **host_c, 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) { BUCKMF.clear(); gpu_mode=BUCKMF.device->gpu_mode(); double gpu_split=BUCKMF.device->particle_split(); int first_gpu=BUCKMF.device->first_device(); int last_gpu=BUCKMF.device->last_device(); int world_me=BUCKMF.device->world_me(); int gpu_rank=BUCKMF.device->gpu_rank(); int procs_per_gpu=BUCKMF.device->procs_per_gpu(); BUCKMF.device->init_message(screen,"buck",first_gpu,last_gpu); bool message=false; if (BUCKMF.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=BUCKMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2, host_a, host_c, offset, special_lj, inum, nall, 300, maxspecial, cell_size, gpu_split, screen); BUCKMF.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) BUCKMF.estimate_gpu_overhead(); return init_ok; } // --------------------------------------------------------------------------- // Copy updated coeffs from host to device // --------------------------------------------------------------------------- void buck_gpu_reinit(const int ntypes, double **cutsq, double **host_rhoinv, double **host_buck1, double **host_buck2, double **host_a, double **host_c, double **offset) { int world_me=BUCKMF.device->world_me(); int gpu_rank=BUCKMF.device->gpu_rank(); int procs_per_gpu=BUCKMF.device->procs_per_gpu(); if (world_me==0) BUCKMF.reinit(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2, host_a, host_c, offset); BUCKMF.device->world_barrier(); for (int i=0; igpu_barrier(); } } void buck_gpu_clear() { BUCKMF.clear(); } int ** buck_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 BUCKMF.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 buck_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) { BUCKMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj, firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success); } double buck_gpu_bytes() { return BUCKMF.host_memory_usage(); }