forked from lijiext/lammps
122 lines
4.3 KiB
C++
122 lines
4.3 KiB
C++
/***************************************************************************
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morse.cpp
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-------------------
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W. Michael Brown (ORNL)
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Functions for LAMMPS access to morse 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 :
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email : brownw@ornl.gov
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***************************************************************************/
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#include <iostream>
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#include <cassert>
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#include <cmath>
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#include "lal_morse.h"
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using namespace std;
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using namespace LAMMPS_AL;
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static Morse<PRECISION,ACC_PRECISION> MORMF;
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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 mor_gpu_init(const int ntypes, double **cutsq,
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double **host_lj1, double **host_lj2, double **host_lj3,
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double **host_lj4, double **offset, double *special_lj,
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const int inum, const int nall, const int max_nbors,
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const int maxspecial, const double cell_size, int &gpu_mode,
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FILE *screen) {
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MORMF.clear();
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gpu_mode=MORMF.device->gpu_mode();
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double gpu_split=MORMF.device->particle_split();
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int first_gpu=MORMF.device->first_device();
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int last_gpu=MORMF.device->last_device();
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int world_me=MORMF.device->world_me();
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int gpu_rank=MORMF.device->gpu_rank();
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int procs_per_gpu=MORMF.device->procs_per_gpu();
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MORMF.device->init_message(screen,"morse",first_gpu,last_gpu);
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bool message=false;
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if (MORMF.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=MORMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
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host_lj4, offset, special_lj, inum, nall, 300,
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maxspecial, cell_size, gpu_split, screen);
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MORMF.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=MORMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
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offset, special_lj, inum, nall, 300, maxspecial,
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cell_size, gpu_split, screen);
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MORMF.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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MORMF.estimate_gpu_overhead();
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return init_ok;
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}
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void mor_gpu_clear() {
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MORMF.clear();
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}
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int** mor_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 MORMF.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 mor_gpu_compute(const int ago, const int inum_full, const int nall,
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double **host_x, int *host_type, int *ilist, int *numj,
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int **firstneigh, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom, int &host_start,
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const double cpu_time, bool &success) {
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MORMF.compute(ago,inum_full,nall,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 mor_gpu_bytes() {
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return MORMF.host_memory_usage();
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}
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