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Working on the udirect2b kernel for the induce real space term, need to add the API for the GPU library

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This commit is contained in:
Trung Nguyen
2021-09-01 12:30:41 -05:00
parent 5ffae6ed23
commit 07b60827c4
4 changed files with 266 additions and 5 deletions
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5
lib/gpu/lal_amoeba_ext.cpp
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@ -29,6 +29,7 @@ static Amoeba<PRECISION,ACC_PRECISION> AMOEBAMF;
// ---------------------------------------------------------------------------
int amoeba_gpu_init(const int ntypes, const int max_amtype,
const double *host_pdamp, const double *host_thole,
const double *host_dirdamp,
const double *host_special_polar_wscale,
const double *host_special_polar_piscale,
const double *host_special_polar_pscale,
@ -62,7 +63,7 @@ int amoeba_gpu_init(const int ntypes, const int max_amtype,
int init_ok=0;
if (world_me==0)
init_ok=AMOEBAMF.init(ntypes, max_amtype, host_pdamp, host_thole,
init_ok=AMOEBAMF.init(ntypes, max_amtype, host_pdamp, host_thole, host_dirdamp,
host_special_polar_wscale, host_special_polar_piscale,
host_special_polar_pscale, nlocal, nall, max_nbors,
maxspecial, maxspecial15, cell_size, gpu_split, screen,
@ -82,7 +83,7 @@ int amoeba_gpu_init(const int ntypes, const int max_amtype,
fflush(screen);
}
if (gpu_rank==i && world_me!=0)
init_ok=AMOEBAMF.init(ntypes, max_amtype, host_pdamp, host_thole,
init_ok=AMOEBAMF.init(ntypes, max_amtype, host_pdamp, host_thole, host_dirdamp,
host_special_polar_wscale, host_special_polar_piscale,
host_special_polar_pscale, nlocal, nall, max_nbors,
maxspecial, maxspecial15, cell_size, gpu_split, screen,