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lammps/lib/gpu/lal_tersoff_zbl_ext.cpp
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lal_tersoff_zbl_ext.cpp
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/***************************************************************************
tersoff_zbl_ext.cpp
-------------------
Trung Dac Nguyen
Functions for LAMMPS access to tersoff/zbl acceleration routines.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : ndactrung@gmail.com
***************************************************************************/
#include <iostream>
#include <cassert>
#include <math.h>
#include "lal_tersoff_zbl.h"
using namespace std;
using namespace LAMMPS_AL;
static TersoffZBL<PRECISION,ACC_PRECISION> TSZMF;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int tersoff_zbl_gpu_init(const int ntypes, const int inum, const int nall,
const int max_nbors, const double cell_size, int &gpu_mode,
FILE *screen, int* host_map, const int nelements,
int*** host_elem2param, const int nparams,
const double* ts_lam1, const double* ts_lam2,
const double* ts_lam3, const double* ts_powermint,
const double* ts_biga, const double* ts_bigb,
const double* ts_bigr, const double* ts_bigd,
const double* ts_c1, const double* ts_c2,
const double* ts_c3, const double* ts_c4,
const double* ts_c, const double* ts_d, const double* ts_h,
const double* ts_gamma, const double* ts_beta,
const double* ts_powern, const double* ts_Z_i,
const double* ts_Z_j, const double* ts_ZBLcut,
const double* ts_ZBLexpscale, const double global_e,
const double global_a_0, const double global_epsilon_0,
const double* ts_cutsq) {
TSZMF.clear();
gpu_mode=TSZMF.device->gpu_mode();
double gpu_split=TSZMF.device->particle_split();
int first_gpu=TSZMF.device->first_device();
int last_gpu=TSZMF.device->last_device();
int world_me=TSZMF.device->world_me();
int gpu_rank=TSZMF.device->gpu_rank();
int procs_per_gpu=TSZMF.device->procs_per_gpu();
// disable host/device split for now
if (gpu_split != 1.0)
return -8;
TSZMF.device->init_message(screen,"tersoff/zbl/gpu",first_gpu,last_gpu);
bool message=false;
if (TSZMF.device->replica_me()==0 && screen)
message=true;
if (message) {
fprintf(screen,"Initializing Device and compiling on process 0...");
fflush(screen);
}
int init_ok=0;
if (world_me==0)
init_ok=TSZMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
host_map, nelements, host_elem2param, nparams,
ts_lam1, ts_lam2, ts_lam3, ts_powermint,
ts_biga, ts_bigb, ts_bigr, ts_bigd,
ts_c1, ts_c2, ts_c3, ts_c4, ts_c, ts_d, ts_h,
ts_gamma, ts_beta, ts_powern, ts_Z_i, ts_Z_j,
ts_ZBLcut, ts_ZBLexpscale, global_e, global_a_0,
global_epsilon_0, ts_cutsq);
TSZMF.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 Device %d on core %d...",first_gpu,i);
else
fprintf(screen,"Initializing Devices %d-%d on core %d...",first_gpu,
last_gpu,i);
fflush(screen);
}
if (gpu_rank==i && world_me!=0)
init_ok=TSZMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
host_map, nelements, host_elem2param, nparams,
ts_lam1, ts_lam2, ts_lam3, ts_powermint,
ts_biga, ts_bigb, ts_bigr, ts_bigd,
ts_c1, ts_c2, ts_c3, ts_c4, ts_c, ts_d, ts_h,
ts_gamma, ts_beta, ts_powern, ts_Z_i, ts_Z_j,
ts_ZBLcut, ts_ZBLexpscale, global_e, global_a_0,
global_epsilon_0, ts_cutsq);
TSZMF.device->gpu_barrier();
if (message)
fprintf(screen,"Done.\n");
}
if (message)
fprintf(screen,"\n");
if (init_ok==0)
TSZMF.estimate_gpu_overhead();
return init_ok;
}
void tersoff_zbl_gpu_clear() {
TSZMF.clear();
}
int ** tersoff_zbl_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) {
return TSZMF.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);
}
void tersoff_zbl_gpu_compute(const int ago, const int nlocal, const int nall,
const int nlist, 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) {
TSZMF.compute(ago,nlocal,nall,nlist,host_x,host_type,ilist,numj,
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
}
double tersoff_zbl_gpu_bytes() {
return TSZMF.host_memory_usage();
}
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