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lammps/lib/gpu/lal_eam_lj_ext.cpp
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lal_eam_lj_ext.cpp
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// **************************************************************************
// lal_eam_ext.cpp
// -------------------
// W. Michael Brown, Trung Dac Nguyen (ORNL)
//
// Class for acceleration of the eam pair style
//
// __________________________________________________________________________
// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
// __________________________________________________________________________
//
// begin :
// email : brownw@ornl.gov nguyentd@ornl.gov
// ***************************************************************************/
#include <iostream>
#include <cassert>
#include <math.h>
#include "lal_eam_lj.h"
using namespace std;
using namespace LAMMPS_AL;
static EAMLJ<PRECISION,ACC_PRECISION> EAMLJMF;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int eam_lj_gpu_init(const int ntypes, double host_cutforcesq,
int **host_type2rhor, int **host_type2z2r, int *host_type2frho,
double ***host_rhor_spline, double ***host_z2r_spline,
double ***host_frho_spline, double **host_cutljsq,
double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **offset, double *special_lj,
double rdr, double rdrho, int nrhor,
int nrho, int nz2r, int nfrho, int nr,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
int &gpu_mode, FILE *screen, int &fp_size) {
EAMLJMF.clear();
gpu_mode=EAMLJMF.device->gpu_mode();
double gpu_split=EAMLJMF.device->particle_split();
int first_gpu=EAMLJMF.device->first_device();
int last_gpu=EAMLJMF.device->last_device();
int world_me=EAMLJMF.device->world_me();
int gpu_rank=EAMLJMF.device->gpu_rank();
int procs_per_gpu=EAMLJMF.device->procs_per_gpu();
// disable host/device split for now
if (gpu_split != 1.0)
return -8;
fp_size=sizeof(PRECISION);
EAMLJMF.device->init_message(screen,"eam_lj",first_gpu,last_gpu);
bool message=false;
if (EAMLJMF.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=EAMLJMF.init(ntypes, host_cutforcesq,
host_type2rhor, host_type2z2r, host_type2frho,
host_rhor_spline, host_z2r_spline,
host_frho_spline, host_cutljsq, host_lj1,
host_lj2, host_lj3, host_lj4,
offset, special_lj, rdr, rdrho, nrhor,
nrho, nz2r, nfrho, nr,
nlocal, nall, 300, maxspecial,
cell_size, gpu_split, screen);
EAMLJMF.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=EAMLJMF.init(ntypes, host_cutforcesq,
host_type2rhor, host_type2z2r, host_type2frho,
host_rhor_spline, host_z2r_spline,
host_frho_spline, host_cutljsq, host_lj1,
host_lj2, host_lj3, host_lj4,
offset, special_lj, rdr, rdrho, nrhor,
nrho, nz2r, nfrho, nr,
nlocal, nall, 300, maxspecial,
cell_size, gpu_split, screen);
EAMLJMF.device->gpu_barrier();
if (message)
fprintf(screen,"Done.\n");
}
if (message)
fprintf(screen,"\n");
if (init_ok==0)
EAMLJMF.estimate_gpu_overhead();
return init_ok;
}
void eam_lj_gpu_clear() {
EAMLJMF.clear();
}
int ** eam_lj_gpu_compute_n(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial,
int **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, int &inum, void **fp_ptr) {
return EAMLJMF.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,
inum, fp_ptr);
}
void eam_lj_gpu_compute(const int ago, const int inum_full, const int nlocal,
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,
void **fp_ptr) {
EAMLJMF.compute(ago,inum_full,nlocal,nall,host_x,host_type,ilist,numj,
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,
fp_ptr);
}
void eam_lj_gpu_compute_force(int *ilist, const bool eflag, const bool vflag,
const bool eatom, const bool vatom) {
EAMLJMF.compute2(ilist, eflag, vflag, eatom, vatom);
}
double eam_lj_gpu_bytes() {
return EAMLJMF.host_memory_usage();
}
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