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added acceleration of lj/smooth on gpu

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This commit is contained in:
Gurgen
2021-03-12 01:40:52 +03:00
parent e32d059d26
commit ca88f97a4b
5 changed files with 37 additions and 26 deletions
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12
lib/gpu/lal_lj_smooth_ext.cpp
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@ -32,7 +32,7 @@ int ljsmt_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
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,
double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw0, double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4, double **cut_inner, double **cut_inner_sq) {
LJSMTMF.clear();
gpu_mode=LJSMTMF.device->gpu_mode();
@ -59,7 +59,7 @@ int ljsmt_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
init_ok=LJSMTMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
host_lj4, offset, special_lj, inum, nall, 300,
maxspecial, cell_size, gpu_split, screen,
host_ljsw1, host_ljsw2, host_ljsw3, host_ljsw4, cut_inner, cut_inner_sq);
host_ljsw0, host_ljsw1, host_ljsw2, host_ljsw3, host_ljsw4, cut_inner, cut_inner_sq);
LJSMTMF.device->world_barrier();
if (message)
@ -77,7 +77,7 @@ int ljsmt_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
if (gpu_rank==i && world_me!=0)
init_ok=LJSMTMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
offset, special_lj, inum, nall, 300, maxspecial,
cell_size, gpu_split, screen, host_ljsw1, host_ljsw2, host_ljsw3,
cell_size, gpu_split, screen, host_ljsw0, host_ljsw1, host_ljsw2, host_ljsw3,
host_ljsw4, cut_inner, cut_inner_sq);
LJSMTMF.device->gpu_barrier();
@ -97,19 +97,19 @@ int ljsmt_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
// ---------------------------------------------------------------------------
void ljsmt_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4,
double **offset, double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **offset, double **host_ljsw0, double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4, double **cut_inner, double **cut_inner_sq) {
int world_me=LJSMTMF.device->world_me();
int gpu_rank=LJSMTMF.device->gpu_rank();
int procs_per_gpu=LJSMTMF.device->procs_per_gpu();
if (world_me==0)
LJSMTMF.reinit(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, offset, host_ljsw1, host_ljsw2, host_ljsw3, host_ljsw4, cut_inner, cut_inner_sq);
LJSMTMF.reinit(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, offset, host_ljsw0, host_ljsw1, host_ljsw2, host_ljsw3, host_ljsw4, cut_inner, cut_inner_sq);
LJSMTMF.device->world_barrier();
for (int i=0; i<procs_per_gpu; i++) {
if (gpu_rank==i && world_me!=0)
LJSMTMF.reinit(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, offset, host_ljsw1, host_ljsw2, host_ljsw3, host_ljsw4, cut_inner, cut_inner_sq);
LJSMTMF.reinit(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, offset, host_ljsw0, host_ljsw1, host_ljsw2, host_ljsw3, host_ljsw4, cut_inner, cut_inner_sq);
LJSMTMF.device->gpu_barrier();
}
}