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Working on the multipole real-space term, not ready yet

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This commit is contained in:
Trung Nguyen
2021-09-17 01:19:33 -05:00
parent 6293da7661
commit 003bebd31e
9 changed files with 729 additions and 161 deletions
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34
lib/gpu/lal_amoeba_ext.cpp
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@ -30,6 +30,7 @@ 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_mpole,
const double *host_special_polar_wscale,
const double *host_special_polar_piscale,
const double *host_special_polar_pscale,
@ -63,10 +64,10 @@ 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_polar_wscale, host_special_polar_piscale,
host_special_polar_pscale, nlocal, nall, max_nbors,
maxspecial, maxspecial15, cell_size, gpu_split, screen,
aewald, polar_dscale, polar_uscale);
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, aewald, polar_dscale, polar_uscale);
AMOEBAMF.device->world_barrier();
if (message)
@ -83,10 +84,10 @@ int amoeba_gpu_init(const int ntypes, const int max_amtype,
}
if (gpu_rank==i && world_me!=0)
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,
aewald, polar_dscale, polar_uscale);
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, aewald, polar_dscale, polar_uscale);
AMOEBAMF.device->gpu_barrier();
if (message)
@ -104,6 +105,23 @@ void amoeba_gpu_clear() {
AMOEBAMF.clear();
}
int** amoeba_gpu_compute_multipole_real(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
int *host_amtype, int *host_amgroup, double **host_rpole,
double *sublo, double *subhi, tagint *tag, int **nspecial,
tagint **special, int *nspecial15, tagint** special15,
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, const double felec, const double off2,
double *host_q, double *boxlo, double *prd, void **tep_ptr) {
return AMOEBAMF.compute_multipole_real(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole, sublo, subhi,
tag, nspecial, special, nspecial15, special15,
eflag, vflag, eatom, vatom, host_start, ilist, jnum,
cpu_time, success, felec, off2, host_q, boxlo, prd, tep_ptr);
}
int** amoeba_gpu_compute_udirect2b(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
int *host_amtype, int *host_amgroup, double **host_rpole,