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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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51
lib/gpu/lal_amoeba.cpp
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@ -45,7 +45,8 @@ int AmoebaT::bytes_per_atom(const int max_nbors) const {
template <class numtyp, class acctyp>
int AmoebaT::init(const int ntypes, const int max_amtype, const double *host_pdamp,
const double *host_thole, const double *host_dirdamp,
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,
@ -57,8 +58,9 @@ int AmoebaT::init(const int ntypes, const int max_amtype, const double *host_pda
int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,maxspecial15,
cell_size,gpu_split,_screen,amoeba,
"k_amoeba_polar", "k_amoeba_udirect2b",
"k_amoeba_umutual2b", "k_amoeba_short_nbor");
"k_amoeba_multipole", "k_amoeba_udirect2b",
"k_amoeba_umutual2b", "k_amoeba_polar",
"k_amoeba_short_nbor");
if (success!=0)
return success;
@ -91,7 +93,7 @@ int AmoebaT::init(const int ntypes, const int max_amtype, const double *host_pda
dview[i].x=host_special_polar_wscale[i];
dview[i].y=host_special_polar_piscale[i];
dview[i].z=host_special_polar_pscale[i];
dview[i].w=(numtyp)0;
dview[i].w=host_special_mpole[i];
}
ucl_copy(sp_polar,dview,5,false);
@ -123,6 +125,47 @@ double AmoebaT::host_memory_usage() const {
return this->host_memory_usage_atomic()+sizeof(Amoeba<numtyp,acctyp>);
}
// ---------------------------------------------------------------------------
// Calculate the polar real-space term, returning tep
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int AmoebaT::multipole_real(const int eflag, const int vflag) {
int ainum=this->ans->inum();
if (ainum == 0)
return 0;
int _nall=this->atom->nall();
int nbor_pitch=this->nbor->nbor_pitch();
// Compute the block size and grid size to keep all cores busy
const int BX=this->block_size();
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
this->time_pair.start();
// Build the short neighbor list if not done yet
if (!this->short_nbor_avail) {
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
&this->_nbor_data->begin(),
&this->dev_short_nbor, &this->_off2_polar, &ainum,
&nbor_pitch, &this->_threads_per_atom);
this->short_nbor_avail = true;
}
this->k_multipole.set_size(GX,BX);
this->k_multipole.run(&this->atom->x, &this->atom->extra, &damping, &sp_polar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&this->ans->force, &this->ans->engv, &this->_tep,
&eflag, &vflag, &ainum, &_nall, &nbor_pitch,
&this->_threads_per_atom, &_aewald, &this->_felec,
&this->_off2_mpole, &_polar_dscale, &_polar_uscale);
this->time_pair.stop();
return GX;
}
// ---------------------------------------------------------------------------
// Calculate the real-space permanent field, returning field and fieldp
// ---------------------------------------------------------------------------