git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13907 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
139
lib/gpu/lal_tersoff_ext.cpp
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139
lib/gpu/lal_tersoff_ext.cpp
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/***************************************************************************
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tersoff_ext.cpp
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-------------------
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Trung Dac Nguyen
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Functions for LAMMPS access to tersoff acceleration routines.
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__________________________________________________________________________
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This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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__________________________________________________________________________
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begin : Thu April 17, 2014
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email : ndactrung@gmail.com
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***************************************************************************/
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#include <iostream>
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#include <cassert>
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#include <math.h>
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#include "lal_tersoff.h"
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using namespace std;
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using namespace LAMMPS_AL;
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static Tersoff<PRECISION,ACC_PRECISION> TSMF;
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// ---------------------------------------------------------------------------
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// Allocate memory on host and device and copy constants to device
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// ---------------------------------------------------------------------------
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int tersoff_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors,
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const double cell_size, int &gpu_mode, FILE *screen,
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int* host_map, const int nelements, int*** host_elem2param, const int nparams,
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const double* ts_lam1, const double* ts_lam2, const double* ts_lam3,
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const double* ts_powermint, const double* ts_biga, const double* ts_bigb,
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const double* ts_bigr, const double* ts_bigd,
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const double* ts_c1, const double* ts_c2, const double* ts_c3, const double* ts_c4,
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const double* ts_c, const double* ts_d, const double* ts_h,
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const double* ts_gamma, const double* ts_beta,
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const double* ts_powern, const double* ts_cutsq) {
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TSMF.clear();
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gpu_mode=TSMF.device->gpu_mode();
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double gpu_split=TSMF.device->particle_split();
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int first_gpu=TSMF.device->first_device();
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int last_gpu=TSMF.device->last_device();
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int world_me=TSMF.device->world_me();
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int gpu_rank=TSMF.device->gpu_rank();
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int procs_per_gpu=TSMF.device->procs_per_gpu();
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// disable host/device split for now
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if (gpu_split != 1.0)
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return -8;
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// disable multiple threads per atom for now
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if (TSMF.device->threads_per_atom() != 1)
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return -10;
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TSMF.device->init_message(screen,"tersoff/gpu",first_gpu,last_gpu);
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bool message=false;
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if (TSMF.device->replica_me()==0 && screen)
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message=true;
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if (message) {
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fprintf(screen,"Initializing Device and compiling on process 0...");
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fflush(screen);
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}
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int init_ok=0;
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if (world_me==0)
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init_ok=TSMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
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host_map, nelements, host_elem2param, nparams,
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ts_lam1, ts_lam2, ts_lam3, ts_powermint,
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ts_biga, ts_bigb, ts_bigr, ts_bigd,
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ts_c1, ts_c2, ts_c3, ts_c4, ts_c, ts_d, ts_h,
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ts_gamma, ts_beta, ts_powern, ts_cutsq);
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TSMF.device->world_barrier();
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if (message)
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fprintf(screen,"Done.\n");
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for (int i=0; i<procs_per_gpu; i++) {
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if (message) {
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if (last_gpu-first_gpu==0)
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fprintf(screen,"Initializing Device %d on core %d...",first_gpu,i);
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else
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fprintf(screen,"Initializing Devices %d-%d on core %d...",first_gpu,
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last_gpu,i);
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fflush(screen);
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}
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if (gpu_rank==i && world_me!=0)
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init_ok=TSMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
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host_map, nelements, host_elem2param, nparams,
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ts_lam1, ts_lam2, ts_lam3, ts_powermint,
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ts_biga, ts_bigb, ts_bigr, ts_bigd,
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ts_c1, ts_c2, ts_c3, ts_c4, ts_c, ts_d, ts_h,
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ts_gamma, ts_beta, ts_powern, ts_cutsq);
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TSMF.device->gpu_barrier();
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if (message)
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fprintf(screen,"Done.\n");
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}
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if (message)
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fprintf(screen,"\n");
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if (init_ok==0)
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TSMF.estimate_gpu_overhead();
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return init_ok;
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}
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void tersoff_gpu_clear() {
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TSMF.clear();
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}
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int ** tersoff_gpu_compute_n(const int ago, const int inum_full,
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const int nall, double **host_x, int *host_type,
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double *sublo, double *subhi, tagint *tag, int **nspecial,
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tagint **special, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom, int &host_start,
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int **ilist, int **jnum, const double cpu_time,
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bool &success) {
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return TSMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
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subhi, tag, nspecial, special, eflag, vflag, eatom,
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vatom, host_start, ilist, jnum, cpu_time, success);
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}
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void tersoff_gpu_compute(const int ago, const int nlocal, const int nall,
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const int nlist, double **host_x, int *host_type,
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int *ilist, int *numj, int **firstneigh, const bool eflag,
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const bool vflag, const bool eatom, const bool vatom,
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int &host_start, const double cpu_time, bool &success) {
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TSMF.compute(ago,nlocal,nall,nlist,host_x,host_type,ilist,numj,
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firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
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}
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double tersoff_gpu_bytes() {
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return TSMF.host_memory_usage();
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}
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