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lal_zbl_ext.cpp
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Tue, Aug 27, 11:31

lal_zbl_ext.cpp
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/***************************************************************************
zbl_ext.cpp
-------------------
Trung Dac Nguyen
Functions for LAMMPS access to 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_zbl.h"
using namespace std;
using namespace LAMMPS_AL;
static ZBL<PRECISION,ACC_PRECISION> ZBLMF;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int zbl_gpu_init(const int ntypes, double **cutsq, double **host_sw1,
double **host_sw2, double **host_sw3, double **host_sw4, double **host_sw5,
double **host_d1a, double **host_d2a, double **host_d3a, double **host_d4a,
double **host_zze, double cut_globalsq, double cut_innersq, double cut_inner,
const int inum, const int nall, const int max_nbors,
const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen) {
ZBLMF.clear();
gpu_mode=ZBLMF.device->gpu_mode();
double gpu_split=ZBLMF.device->particle_split();
int first_gpu=ZBLMF.device->first_device();
int last_gpu=ZBLMF.device->last_device();
int world_me=ZBLMF.device->world_me();
int gpu_rank=ZBLMF.device->gpu_rank();
int procs_per_gpu=ZBLMF.device->procs_per_gpu();
ZBLMF.device->init_message(screen,"zbl",first_gpu,last_gpu);
bool message=false;
if (ZBLMF.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=ZBLMF.init(ntypes, cutsq, host_sw1, host_sw2, host_sw3, host_sw4,
host_sw5, host_d1a, host_d2a, host_d3a, host_d4a, host_zze,
cut_globalsq, cut_innersq, cut_inner,
inum, nall, 300, maxspecial, cell_size, gpu_split, screen);
ZBLMF.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=ZBLMF.init(ntypes, cutsq, host_sw1, host_sw2, host_sw3, host_sw4,
host_sw5, host_d1a, host_d2a, host_d3a, host_d4a, host_zze,
cut_globalsq, cut_innersq, cut_inner,
inum, nall, 300, maxspecial, cell_size, gpu_split, screen);
ZBLMF.device->gpu_barrier();
if (message)
fprintf(screen,"Done.\n");
}
if (message)
fprintf(screen,"\n");
if (init_ok==0)
ZBLMF.estimate_gpu_overhead();
return init_ok;
}
void zbl_gpu_clear() {
ZBLMF.clear();
}
int ** 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 ZBLMF.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 zbl_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) {
ZBLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
}
double zbl_gpu_bytes() {
return ZBLMF.host_memory_usage();
}

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