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Moved precompute() out of the terms in amoeba and hippo, to be involed in the first term in a time step: multipole for amoeba and repulsion for hippo

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Trung Nguyen
2022-09-30 16:31:13 -05:00
parent e6d2582642
commit 1d75ca3b20
9 changed files with 140 additions and 57 deletions
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28
lib/gpu/lal_hippo_ext.cpp
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@ -120,7 +120,27 @@ void hippo_gpu_clear() {
HIPPOMF.clear();
}
int** hippo_gpu_compute_repulsion(const int ago, const int inum_full,
int** hippo_gpu_precompute(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 **host_uind, double **host_uinp, double *host_pval,
double *sublo, double *subhi, tagint *tag,
int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
const bool eflag_in, const bool vflag_in,
const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo, double *prd) {
return HIPPOMF.precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
nullptr, nullptr, nullptr, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,
success, host_q, boxlo, prd);
}
void hippo_gpu_compute_repulsion(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,
@ -132,7 +152,7 @@ int** hippo_gpu_compute_repulsion(const int ago, const int inum_full,
double *host_q, double *boxlo, double *prd,
double cut2, double c0, double c1, double c2,
double c3, double c4, double c5, void **tep_ptr) {
return HIPPOMF.compute_repulsion(ago, inum_full, nall, host_x, host_type,
HIPPOMF.compute_repulsion(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,
@ -147,7 +167,7 @@ void hippo_gpu_compute_dispersion_real(int *host_amtype, int *host_amgroup,
aewald, off2);
}
int** hippo_gpu_compute_multipole_real(const int ago, const int inum_full,
void hippo_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 *host_pval, double *sublo, double *subhi, tagint *tag, int **nspecial,
@ -157,7 +177,7 @@ int** hippo_gpu_compute_multipole_real(const int ago, const int inum_full,
int **ilist, int **jnum, const double cpu_time,
bool &success, const double aewald, const double felec, const double off2,
double *host_q, double *boxlo, double *prd, void **tep_ptr) {
return HIPPOMF.compute_multipole_real(ago, inum_full, nall, host_x, host_type,
HIPPOMF.compute_multipole_real(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole, host_pval, sublo, subhi,
tag, nspecial, special, nspecial15, special15,
eflag, vflag, eatom, vatom, host_start, ilist, jnum,