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ljcl_cut_gpu.cpp
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Wed, Jun 19, 16:43

ljcl_cut_gpu.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Mike Brown (ORNL), brownw@ornl.gov
------------------------------------------------------------------------- */
#include <iostream>
#include <cassert>
#include <math.h>
#include "ljcl_cut_gpu_memory.h"
using namespace std;
static LJCL_GPU_Memory<PRECISION,ACC_PRECISION> LJCLMF;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
bool ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4,
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,
double **host_cut_ljsq, double host_cut_coulsq,
double *host_special_coul, const double qqrd2e,
const double g_ewald) {
LJCLMF.clear();
gpu_mode=LJCLMF.device->gpu_mode();
double gpu_split=LJCLMF.device->particle_split();
int first_gpu=LJCLMF.device->first_device();
int last_gpu=LJCLMF.device->last_device();
int world_me=LJCLMF.device->world_me();
int gpu_rank=LJCLMF.device->gpu_rank();
int procs_per_gpu=LJCLMF.device->procs_per_gpu();
LJCLMF.device->init_message(screen,"lj/cut/coul/long",first_gpu,last_gpu);
bool message=false;
if (world_me==0 && screen)
message=true;
if (message) {
fprintf(screen,"Initializing GPU and compiling on process 0...");
fflush(screen);
}
if (world_me==0) {
bool init_ok=LJCLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
host_lj4, offset, special_lj, inum, nall, 300,
maxspecial, cell_size, gpu_split, screen,
host_cut_ljsq, host_cut_coulsq, host_special_coul,
qqrd2e,g_ewald);
if (!init_ok)
return false;
}
MPI_Barrier(MPI_COMM_WORLD);
if (message)
fprintf(screen,"Done.\n");
for (int i=0; i<procs_per_gpu; i++) {
if (message) {
if (last_gpu-first_gpu==0)
fprintf(screen,"Initializing GPU %d on core %d...",gpu_rank,i);
else
fprintf(screen,"Initializing GPUs %d-%d on core %d...",first_gpu,
last_gpu,i);
fflush(screen);
}
if (gpu_rank==i && world_me!=0) {
bool init_ok=LJCLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
host_lj4, offset, special_lj, inum, nall, 300,
maxspecial, cell_size, gpu_split,
screen, host_cut_ljsq, host_cut_coulsq,
host_special_coul, qqrd2e, g_ewald);
if (!init_ok)
return false;
}
MPI_Barrier(LJCLMF.device->gpu_comm);
if (message)
fprintf(screen,"Done.\n");
}
if (message)
fprintf(screen,"\n");
return true;
}
void ljcl_gpu_clear() {
LJCLMF.clear();
}
int * ljcl_gpu_compute_n(const int timestep, const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
double *boxlo, double *boxhi, int *tag, int **nspecial,
int **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
const double cpu_time, bool &success, double *host_q) {
return LJCLMF.compute(timestep, ago, inum_full, nall, host_x, host_type, boxlo,
boxhi, tag, nspecial, special, eflag, vflag, eatom,
vatom, host_start, cpu_time, success, host_q);
}
void ljcl_gpu_compute(const int timestep, 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) {
LJCLMF.compute(timestep,ago,inum_full,nall,host_x,host_type,ilist,numj,
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,
host_q);
}
double ljcl_gpu_bytes() {
return LJCLMF.host_memory_usage();
}

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