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Added necessary arguments to the hippo repulsion kernel

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This commit is contained in:
Trung Nguyen
2021-09-29 09:40:33 -05:00
parent 17edd797a7
commit 4be44c386f
5 changed files with 66 additions and 29 deletions
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10
lib/gpu/lal_hippo_ext.cpp
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@ -37,6 +37,7 @@ int hippo_gpu_init(const int ntypes, const int max_amtype, const int max_amclass
const double *host_special_polar_wscale,
const double *host_special_polar_piscale,
const double *host_special_polar_pscale,
const double *host_sizpr, const double *host_dmppr, const double *host_elepr,
const double *host_csix, const double *host_adisp,
const double *host_pcore, const double *host_palpha,
const int nlocal, const int nall, const int max_nbors,
@ -74,6 +75,7 @@ int hippo_gpu_init(const int ntypes, const int max_amtype, const int max_amclass
host_special_repel, host_special_disp,
host_special_mpole, host_special_polar_wscale,
host_special_polar_piscale, host_special_polar_pscale,
host_sizpr, host_dmppr, host_elepr,
host_csix, host_adisp, host_pcore, host_palpha,
nlocal, nall, max_nbors,
maxspecial, maxspecial15, cell_size, gpu_split,
@ -99,6 +101,7 @@ int hippo_gpu_init(const int ntypes, const int max_amtype, const int max_amclass
host_special_repel, host_special_disp,
host_special_mpole, host_special_polar_wscale,
host_special_polar_piscale, host_special_polar_pscale,
host_sizpr, host_dmppr, host_elepr,
host_csix, host_adisp, host_pcore, host_palpha,
nlocal, nall, max_nbors,
maxspecial, maxspecial15, cell_size, gpu_split,
@ -129,12 +132,15 @@ int** hippo_gpu_compute_repulsion(const int ago, const int inum_full,
const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time,
bool &success, const double aewald, const double off2,
double *host_q, double *boxlo, double *prd, void **tep_ptr) {
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,
host_amtype, host_amgroup, host_rpole, sublo, subhi,
tag, nspecial, special, nspecial15, special15,
eflag, vflag, eatom, vatom, host_start, ilist, jnum,
cpu_time, success, aewald, off2, host_q, boxlo, prd, tep_ptr);
cpu_time, success, aewald, off2, host_q, boxlo, prd,
cut2, c0, c1, c2, c3, c4, c5, tep_ptr);
}
int** hippo_gpu_compute_dispersion_real(const int ago, const int inum_full,