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lal_gayberne_ext.cpp
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Mon, Nov 4, 05:13

lal_gayberne_ext.cpp
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/***************************************************************************
gayberne_ext.cpp
-------------------
W. Michael Brown
LAMMPS Wrappers for Gay-Berne Acceleration
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#include <iostream>
#include <cassert>
#include <math.h>
#include "lal_gayberne.h"
using namespace std;
using namespace LAMMPS_AL;
static GayBerne<PRECISION,ACC_PRECISION> GBMF;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int gb_gpu_init(const int ntypes, const double gamma,
const double upsilon, const double mu, double **shape,
double **well, double **cutsq, double **sigma,
double **epsilon, double *host_lshape, int **form,
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) {
GBMF.clear();
gpu_mode=GBMF.device->gpu_mode();
double gpu_split=GBMF.device->particle_split();
int first_gpu=GBMF.device->first_device();
int last_gpu=GBMF.device->last_device();
int world_me=GBMF.device->world_me();
int gpu_rank=GBMF.device->gpu_rank();
int procs_per_gpu=GBMF.device->procs_per_gpu();
GBMF.device->init_message(screen,"gayberne",first_gpu,last_gpu);
bool message=false;
if (GBMF.device->replica_me()==0 && screen)
message=true;
if (message) {
fprintf(screen,"Initializing GPU and compiling on process 0...");
fflush(screen);
}
int init_ok=0;
if (world_me==0)
init_ok=GBMF.init(ntypes, gamma, upsilon, mu, shape, well, cutsq,
sigma, epsilon, host_lshape, form, host_lj1,
host_lj2, host_lj3, host_lj4, offset, special_lj,
inum, nall, max_nbors, maxspecial, cell_size, gpu_split,
screen);
GBMF.device->world_barrier();
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...",first_gpu,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)
init_ok=GBMF.init(ntypes, gamma, upsilon, mu, shape, well, cutsq, sigma,
epsilon, host_lshape, form, host_lj1, host_lj2,
host_lj3, host_lj4, offset, special_lj, inum, nall,
max_nbors, maxspecial, cell_size, gpu_split, screen);
GBMF.device->gpu_barrier();
if (message)
fprintf(screen,"Done.\n");
}
if (message)
fprintf(screen,"\n");
if (init_ok==0)
GBMF.estimate_gpu_overhead();
return init_ok;
}
// ---------------------------------------------------------------------------
// Clear memory on host and device
// ---------------------------------------------------------------------------
void gb_gpu_clear() {
GBMF.clear();
}
int** compute(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 **numj, const double cpu_time, bool &success,
double **host_quat);
int** gb_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,
double **host_quat) {
return GBMF.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, host_quat);
}
int * gb_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, double **host_quat) {
return GBMF.compute(ago, inum_full, nall, host_x, host_type, ilist,
numj, firstneigh, eflag, vflag, eatom, vatom, host_start,
cpu_time, success, host_quat);
}
// ---------------------------------------------------------------------------
// Return memory usage
// ---------------------------------------------------------------------------
double gb_gpu_bytes() {
return GBMF.host_memory_usage();
}

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