146 lines
5.3 KiB
C++
146 lines
5.3 KiB
C++
/***************************************************************************
|
|
coul_slater_long_ext.cpp
|
|
------------------------
|
|
Trung Nguyen (U Chicago)
|
|
|
|
Functions for LAMMPS access to coul/slater/long acceleration routines.
|
|
|
|
__________________________________________________________________________
|
|
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
|
__________________________________________________________________________
|
|
|
|
begin : September 2023
|
|
email : ndactrung@gmail.com
|
|
***************************************************************************/
|
|
|
|
#include <iostream>
|
|
#include <cassert>
|
|
#include <cmath>
|
|
|
|
#include "lal_coul_slater_long.h"
|
|
|
|
using namespace std;
|
|
using namespace LAMMPS_AL;
|
|
|
|
static CoulSlaterLong<PRECISION,ACC_PRECISION> CSLMF;
|
|
|
|
// ---------------------------------------------------------------------------
|
|
// Allocate memory on host and device and copy constants to device
|
|
// ---------------------------------------------------------------------------
|
|
int csl_gpu_init(const int ntypes, double **host_scale,
|
|
const int inum, const int nall, const int max_nbors,
|
|
const int maxspecial, const double cell_size, int &gpu_mode,
|
|
FILE *screen, double host_cut_coulsq, double *host_special_coul,
|
|
const double qqrd2e, const double g_ewald, const double lamda) {
|
|
CSLMF.clear();
|
|
gpu_mode=CSLMF.device->gpu_mode();
|
|
double gpu_split=CSLMF.device->particle_split();
|
|
int first_gpu=CSLMF.device->first_device();
|
|
int last_gpu=CSLMF.device->last_device();
|
|
int world_me=CSLMF.device->world_me();
|
|
int gpu_rank=CSLMF.device->gpu_rank();
|
|
int procs_per_gpu=CSLMF.device->procs_per_gpu();
|
|
|
|
CSLMF.device->init_message(screen,"coul/slater/long",first_gpu,last_gpu);
|
|
|
|
bool message=false;
|
|
if (CSLMF.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=CSLMF.init(ntypes, host_scale, inum, nall, max_nbors, maxspecial,
|
|
cell_size, gpu_split, screen, host_cut_coulsq,
|
|
host_special_coul, qqrd2e, g_ewald, lamda);
|
|
|
|
CSLMF.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=CSLMF.init(ntypes, host_scale, inum, nall, max_nbors, maxspecial,
|
|
cell_size, gpu_split, screen, host_cut_coulsq,
|
|
host_special_coul, qqrd2e, g_ewald, lamda);
|
|
|
|
CSLMF.device->serialize_init();
|
|
if (message)
|
|
fprintf(screen,"Done.\n");
|
|
}
|
|
if (message)
|
|
fprintf(screen,"\n");
|
|
|
|
if (init_ok==0)
|
|
CSLMF.estimate_gpu_overhead();
|
|
return init_ok;
|
|
}
|
|
|
|
// ---------------------------------------------------------------------------
|
|
// Copy updated coeffs from host to device
|
|
// ---------------------------------------------------------------------------
|
|
void csl_gpu_reinit(const int ntypes, double **host_scale) {
|
|
int world_me=CSLMF.device->world_me();
|
|
int gpu_rank=CSLMF.device->gpu_rank();
|
|
int procs_per_gpu=CSLMF.device->procs_per_gpu();
|
|
|
|
if (world_me==0)
|
|
CSLMF.reinit(ntypes, host_scale);
|
|
|
|
CSLMF.device->world_barrier();
|
|
|
|
for (int i=0; i<procs_per_gpu; i++) {
|
|
if (gpu_rank==i && world_me!=0)
|
|
CSLMF.reinit(ntypes, host_scale);
|
|
|
|
CSLMF.device->serialize_init();
|
|
}
|
|
}
|
|
|
|
void csl_gpu_clear() {
|
|
CSLMF.clear();
|
|
}
|
|
|
|
int** csl_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_q, double *boxlo,
|
|
double *prd) {
|
|
return CSLMF.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_q, boxlo, prd);
|
|
}
|
|
|
|
void csl_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_q,
|
|
const int nlocal, double *boxlo, double *prd) {
|
|
CSLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,
|
|
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,
|
|
host_q,nlocal,boxlo,prd);
|
|
}
|
|
|
|
double csl_gpu_bytes() {
|
|
return CSLMF.host_memory_usage();
|
|
}
|
|
|
|
|