lammps/lib/gpu/lal_vashishta_ext.cpp

135 lines
5.2 KiB
C++
Raw Normal View History

2017-06-14 16:24:16 +08:00
/***************************************************************************
vashishta_ext.cpp
-------------------
Anders Hafreager (UiO)
Class for acceleration of the vashishta pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin : Mon June 12, 2017
email : andershaf@gmail.com
***************************************************************************/
#include <iostream>
#include <cassert>
#include <cmath>
2017-06-14 16:24:16 +08:00
#include "lal_vashishta.h"
using namespace LAMMPS_AL;
static Vashishta<PRECISION,ACC_PRECISION> VashishtaMF;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int vashishta_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* cutsq, const double* r0,
const double* gamma, const double* eta,
const double* lam1inv, const double* lam4inv,
const double* zizj, const double* mbigd,
const double* dvrc, const double* big6w,
const double* heta, const double* bigh,
const double* bigw, const double* c0,
const double* costheta, const double* bigb,
const double* big2b, const double* bigc) {
VashishtaMF.clear();
gpu_mode=VashishtaMF.device->gpu_mode();
double gpu_split=VashishtaMF.device->particle_split();
int first_gpu=VashishtaMF.device->first_device();
int last_gpu=VashishtaMF.device->last_device();
int world_me=VashishtaMF.device->world_me();
int gpu_rank=VashishtaMF.device->gpu_rank();
int procs_per_gpu=VashishtaMF.device->procs_per_gpu();
// disable host/device split for now
if (gpu_split != 1.0)
return -8;
VashishtaMF.device->init_message(screen,"vashishta/gpu",first_gpu,last_gpu);
bool message=false;
if (VashishtaMF.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=VashishtaMF.init(ntypes, inum, nall, 500, cell_size, gpu_split, screen,
host_map, nelements, host_elem2param, nparams,
cutsq, r0, gamma, eta, lam1inv,
lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw,
c0, costheta, bigb, big2b, bigc);
VashishtaMF.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=VashishtaMF.init(ntypes, inum, nall, 500, cell_size, gpu_split, screen,
host_map, nelements, host_elem2param, nparams,
cutsq, r0, gamma, eta, lam1inv,
lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw,
c0, costheta, bigb, big2b, bigc);
VashishtaMF.device->gpu_barrier();
if (message)
fprintf(screen,"Done.\n");
}
if (message)
fprintf(screen,"\n");
if (init_ok==0)
VashishtaMF.estimate_gpu_overhead();
return init_ok;
}
void vashishta_gpu_clear() {
VashishtaMF.clear();
}
int ** vashishta_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 VashishtaMF.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 vashishta_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) {
VashishtaMF.compute(ago,nlocal,nall,nlist,host_x,host_type,ilist,numj,
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
}
double vashishta_gpu_bytes() {
return VashishtaMF.host_memory_usage();
}