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atom charge and dpd/slater cutoff passing

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This commit is contained in:
Eddy Barraud
2024-06-04 19:13:56 +02:00
parent c69e905cd6
commit b187001f38
3 changed files with 33 additions and 10 deletions
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13
lib/gpu/lal_dpd_charged_ext.cpp
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@ -29,6 +29,7 @@ static DPDCharged<PRECISION,ACC_PRECISION> DPDCMF;
// ---------------------------------------------------------------------------
int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0,
double **host_gamma, double **host_sigma, double **host_cut,
double **host_cut_dpd, double **host_cut_slater,
double *special_lj, const int inum,
const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen) {
@ -55,7 +56,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0,
int init_ok=0;
if (world_me==0)
init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma,
host_cut, special_lj, false, inum, nall, max_nbors,
host_cut, host_cut_dpd, host_cut_slater, special_lj, false, inum, nall, max_nbors,
maxspecial, cell_size, gpu_split, screen);
DPDCMF.device->world_barrier();
@ -73,7 +74,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0,
}
if (gpu_rank==i && world_me!=0)
init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma,
host_cut, special_lj, false, inum, nall, max_nbors,
host_cut, host_cut_dpd, host_cut_slater, special_lj, false, inum, nall, max_nbors,
maxspecial, cell_size, gpu_split, screen);
DPDCMF.device->serialize_init();
@ -121,9 +122,13 @@ void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall,
}
void dpd_charged_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma,
double **host_sigma, double **host_cut)
double **host_sigma, double **host_cut, double **host_cut_dpd, **host_cut_slater)
{
DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut);
DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut, host_cut_dpd, host_cut_slater,);
}
void dpd_charged_gpu_get_extra_data(double *host_q) {
DPDCMF.get_extra_data(host_q);
}
double dpd_charged_gpu_bytes() {