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Adding the umutual2b kernel, need to create another array for tdipdip on the GPU

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This commit is contained in:
Trung Nguyen
2021-09-09 15:19:43 -05:00
parent 4a75a9bdd2
commit efe0bf593f
8 changed files with 448 additions and 47 deletions
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31
lib/gpu/lal_amoeba.cpp
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@ -58,7 +58,8 @@ 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_polar", "k_amoeba_udirect2b",
"k_amoeba_umutual2b");
if (success!=0)
return success;
@ -152,7 +153,7 @@ int AmoebaT::polar_real(const int eflag, const int vflag) {
}
// ---------------------------------------------------------------------------
// Calculate the polar real-space term, returning tep
// Calculate the real-space permanent field, returning field and fieldp
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int AmoebaT::udirect2b(const int eflag, const int vflag) {
@ -177,5 +178,31 @@ int AmoebaT::udirect2b(const int eflag, const int vflag) {
return GX;
}
// ---------------------------------------------------------------------------
// Calculate the real-space induced field, returning field and fieldp
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int AmoebaT::umutual2b(const int eflag, const int vflag) {
// 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)));
int _nall=this->atom->nall();
int ainum=this->ans->inum();
int nbor_pitch=this->nbor->nbor_pitch();
this->time_pair.start();
this->k_umutual2b.set_size(GX,BX);
this->k_umutual2b.run(&this->atom->x, &this->atom->extra, &damping, &sp_polar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->_fieldp, &ainum, &_nall, &nbor_pitch,
&this->_threads_per_atom, &_aewald, &_off2,
&_polar_dscale, &_polar_uscale);
this->time_pair.stop();
return GX;
}
template class Amoeba<PRECISION,ACC_PRECISION>;
}