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Moved fphi_uind up to BaseAmoeba

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Trung Nguyen
2022-09-02 10:18:59 -05:00
parent aac264f2e2
commit cad7e1b364
5 changed files with 36 additions and 41 deletions
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36
lib/gpu/lal_base_amoeba.cpp
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@ -144,7 +144,7 @@ int BaseAmoebaT::init_atomic(const int nlocal, const int nall,
_max_fieldp_size = _max_tep_size;
_fieldp.alloc(_max_fieldp_size*8,*(this->ucl_device),UCL_READ_WRITE,UCL_READ_WRITE);
_max_thetai_size = 0;
_max_thetai_size = _max_tep_size;
_nmax = nall;
dev_nspecial15.alloc(nall,*(this->ucl_device),UCL_READ_ONLY);
@ -466,7 +466,7 @@ void BaseAmoebaT::precompute_induce(const int inum_full, const int bsorder,
_thetai1.alloc(_max_thetai_size*bsorder*4,*(this->ucl_device),UCL_READ_ONLY);
_thetai2.alloc(_max_thetai_size*bsorder*4,*(this->ucl_device),UCL_READ_ONLY);
_thetai3.alloc(_max_thetai_size*bsorder*4,*(this->ucl_device),UCL_READ_ONLY);
_igrid.alloc(_max_thetai_size*3,*(this->ucl_device),UCL_READ_ONLY);
_igrid.alloc(_max_thetai_size*4,*(this->ucl_device),UCL_READ_ONLY);
_fdip_phi1.alloc(_max_thetai_size*10,*(this->ucl_device),UCL_WRITE_ONLY);
_fdip_phi2.alloc(_max_thetai_size*10,*(this->ucl_device),UCL_WRITE_ONLY);
@ -478,7 +478,7 @@ void BaseAmoebaT::precompute_induce(const int inum_full, const int bsorder,
_thetai1.resize(_max_thetai_size*bsorder*4);
_thetai2.resize(_max_thetai_size*bsorder*4);
_thetai3.resize(_max_thetai_size*bsorder*4);
_igrid.resize(_max_thetai_size*3);
_igrid.resize(_max_thetai_size*4);
_fdip_phi1.resize(_max_thetai_size*10);
_fdip_phi2.resize(_max_thetai_size*10);
@ -498,7 +498,7 @@ void BaseAmoebaT::precompute_induce(const int inum_full, const int bsorder,
ucl_copy(_thetai3,dview,false);
UCL_H_Vec<int> dview_int;
dview_int.view(&host_igrid[0][0],inum_full*3,*(this->ucl_device));
dview_int.view(&host_igrid[0][0],inum_full*4,*(this->ucl_device));
ucl_copy(_igrid,dview_int,false);
_nzlo_out = nzlo_out;
@ -666,6 +666,34 @@ void BaseAmoebaT::compute_fphi_uind(const int inum_full, const int bsorder,
const int red_blocks = fphi_uind();
}
// ---------------------------------------------------------------------------
// Interpolate the potential from the PME grid
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int BaseAmoebaT::fphi_uind() {
int ainum=ans->inum();
if (ainum == 0)
return 0;
int _nall=atom->nall();
int nbor_pitch=nbor->nbor_pitch();
// Compute the block size and grid size to keep all cores busy
const int BX=block_size();
int GX=static_cast<int>(ceil(static_cast<double>(ans->inum())/
(BX/_threads_per_atom)));
time_pair.start();
int ngridyz = _ngridy * _ngridz;
k_fphi_uind.set_size(GX,BX);
k_fphi_uind.run(&atom->x, &_thetai1, &_thetai2, &_thetai3,
&_igrid, &_cgrid_brick, &_fdip_phi1, &_fdip_phi2,
&_fdip_sum_phi, &_bsorder, &ainum, &ngridyz, &_ngridy,
&_threads_per_atom);
time_pair.stop();
return GX;
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary, and then compute polar real-space