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Added the dispersion real space kernel and transfer special coeffs to the device

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This commit is contained in:
Trung Nguyen
2021-09-19 23:40:43 -05:00
parent 1166845fcf
commit 0228867d8e
6 changed files with 153 additions and 53 deletions
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14
lib/gpu/lal_amoeba_ext.cpp
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@ -30,6 +30,9 @@ static Amoeba<PRECISION,ACC_PRECISION> AMOEBAMF;
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 int *host_amtype2class,
const double *host_special_hal,
const double *host_special_repel,
const double *host_special_disp,
const double *host_special_mpole,
const double *host_special_polar_wscale,
const double *host_special_polar_piscale,
@ -66,7 +69,9 @@ int amoeba_gpu_init(const int ntypes, const int max_amtype, const int max_amclas
if (world_me==0)
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_amtype2class, host_special_hal,
host_special_repel, host_special_disp,
host_special_mpole, host_special_polar_wscale,
host_special_polar_piscale, host_special_polar_pscale,
host_csix, host_adisp, nlocal, nall, max_nbors,
maxspecial, maxspecial15, cell_size, gpu_split,
@ -86,8 +91,11 @@ int amoeba_gpu_init(const int ntypes, const int max_amtype, const int max_amclas
fflush(screen);
}
if (gpu_rank==i && world_me!=0)
init_ok=AMOEBAMF.init(ntypes, max_amtype, max_amclass, host_pdamp, host_thole, host_dirdamp,
host_amtype2class, 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_hal,
host_special_repel, host_special_disp,
host_special_mpole, host_special_polar_wscale,
host_special_polar_piscale, host_special_polar_pscale,
host_csix, host_adisp, nlocal, nall, max_nbors,
maxspecial, maxspecial15, cell_size, gpu_split,