Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F86564810
lal_born_ext.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Mon, Oct 7, 06:09
Size
5 KB
Mime Type
text/x-c
Expires
Wed, Oct 9, 06:09 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
21353630
Attached To
rLAMMPS lammps
lal_born_ext.cpp
View Options
/***************************************************************************
born_ext.cpp
-------------------
Trung Dac Nguyen (ORNL)
Functions for LAMMPS access to born acceleration routines.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : nguyentd@ornl.gov
***************************************************************************/
#include <iostream>
#include <cassert>
#include <math.h>
#include "lal_born.h"
using namespace std;
using namespace LAMMPS_AL;
static Born<PRECISION,ACC_PRECISION> BORNMF;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int born_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
double **host_born1, double **host_born2,
double **host_born3, double **host_a, double **host_c,
double **host_d, double **sigma,
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) {
BORNMF.clear();
gpu_mode=BORNMF.device->gpu_mode();
double gpu_split=BORNMF.device->particle_split();
int first_gpu=BORNMF.device->first_device();
int last_gpu=BORNMF.device->last_device();
int world_me=BORNMF.device->world_me();
int gpu_rank=BORNMF.device->gpu_rank();
int procs_per_gpu=BORNMF.device->procs_per_gpu();
BORNMF.device->init_message(screen,"born",first_gpu,last_gpu);
bool message=false;
if (BORNMF.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=BORNMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
host_born3, host_a, host_c, host_d, sigma,
offset, special_lj, inum, nall, 300,
maxspecial, cell_size, gpu_split, screen);
BORNMF.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=BORNMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
host_born3, host_a, host_c, host_d, sigma,
offset, special_lj, inum, nall, 300,
maxspecial, cell_size, gpu_split, screen);
BORNMF.device->gpu_barrier();
if (message)
fprintf(screen,"Done.\n");
}
if (message)
fprintf(screen,"\n");
if (init_ok==0)
BORNMF.estimate_gpu_overhead();
return init_ok;
}
// ---------------------------------------------------------------------------
// Copy updated coeffs from host to device
// ---------------------------------------------------------------------------
void born_gpu_reinit(const int ntypes, double **host_rhoinv,
double **host_born1, double **host_born2,
double **host_born3, double **host_a, double **host_c,
double **host_d, double **offset) {
int world_me=BORNMF.device->world_me();
int gpu_rank=BORNMF.device->gpu_rank();
int procs_per_gpu=BORNMF.device->procs_per_gpu();
if (world_me==0)
BORNMF.reinit(ntypes, host_rhoinv, host_born1, host_born2,
host_born3, host_a, host_c, host_d, offset);
BORNMF.device->world_barrier();
for (int i=0; i<procs_per_gpu; i++) {
if (gpu_rank==i && world_me!=0)
BORNMF.reinit(ntypes, host_rhoinv, host_born1, host_born2,
host_born3, host_a, host_c, host_d, offset);
BORNMF.device->gpu_barrier();
}
}
void born_gpu_clear() {
BORNMF.clear();
}
int ** born_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 BORNMF.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 born_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) {
BORNMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
}
double born_gpu_bytes() {
return BORNMF.host_memory_usage();
}
Event Timeline
Log In to Comment