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Prepared data structure for the dispersion real-space term

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This commit is contained in:
Trung Nguyen
2021-09-18 10:22:22 -05:00
parent 5d801e985f
commit 1166845fcf
5 changed files with 197 additions and 57 deletions
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24
lib/gpu/lal_amoeba_ext.cpp
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@ -27,13 +27,14 @@ static Amoeba<PRECISION,ACC_PRECISION> AMOEBAMF;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int amoeba_gpu_init(const int ntypes, const int max_amtype,
int amoeba_gpu_init(const int ntypes, const int max_amtype, const int max_amclass,
const double *host_pdamp, const double *host_thole,
const double *host_dirdamp,
const double *host_dirdamp, const int *host_amtype2class,
const double *host_special_mpole,
const double *host_special_polar_wscale,
const double *host_special_polar_piscale,
const double *host_special_polar_pscale,
const double *host_csix, const double *host_adisp,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const int maxspecial15,
const double cell_size, int &gpu_mode, FILE *screen,
@ -63,11 +64,13 @@ 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, host_dirdamp,
host_special_mpole, host_special_polar_wscale,
init_ok=AMOEBAMF.init(ntypes, max_amtype, max_amclass,
host_pdamp, host_thole, host_dirdamp,
host_amtype2class, host_special_mpole, host_special_polar_wscale,
host_special_polar_piscale, host_special_polar_pscale,
nlocal, nall, max_nbors, maxspecial, maxspecial15,
cell_size, gpu_split, screen, polar_dscale, polar_uscale);
host_csix, host_adisp, nlocal, nall, max_nbors,
maxspecial, maxspecial15, cell_size, gpu_split,
screen, polar_dscale, polar_uscale);
AMOEBAMF.device->world_barrier();
if (message)
@ -83,11 +86,12 @@ 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, host_dirdamp,
host_special_mpole, host_special_polar_wscale,
init_ok=AMOEBAMF.init(ntypes, max_amtype, max_amclass, host_pdamp, host_thole, host_dirdamp,
host_amtype2class, host_special_mpole, host_special_polar_wscale,
host_special_polar_piscale, host_special_polar_pscale,
nlocal, nall, max_nbors, maxspecial, maxspecial15,
cell_size, gpu_split, screen, polar_dscale, polar_uscale);
host_csix, host_adisp, nlocal, nall, max_nbors,
maxspecial, maxspecial15, cell_size, gpu_split,
screen, polar_dscale, polar_uscale);
AMOEBAMF.device->gpu_barrier();
if (message)