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Added and renamed API to make room for additional kernels (udirect2b only computes the field and fieldp, not accumulating forces, energies, nor virials)

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Trung Nguyen
2021-09-01 14:37:11 -05:00
parent 07b60827c4
commit 785a794d39
9 changed files with 448 additions and 111 deletions
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35
lib/gpu/lal_amoeba.cpp
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@ -125,10 +125,10 @@ double AmoebaT::host_memory_usage() const {
}
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// Calculate the polar real-space term, returning tep
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int AmoebaT::loop(const int eflag, const int vflag) {
int AmoebaT::polar_real(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())/
@ -140,9 +140,7 @@ int AmoebaT::loop(const int eflag, const int vflag) {
this->time_pair.start();
this->k_polar.set_size(GX,BX);
this->k_polar.run(&this->atom->x, &this->atom->extra,
&damping, &sp_polar,
this->k_polar.run(&this->atom->x, &this->atom->extra, &damping, &sp_polar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &this->_tep,
&eflag, &vflag, &ainum, &_nall, &nbor_pitch,
@ -152,5 +150,32 @@ int AmoebaT::loop(const int eflag, const int vflag) {
return GX;
}
// ---------------------------------------------------------------------------
// Calculate the polar real-space term, returning tep
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int AmoebaT::udirect2b(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_polar.set_size(GX,BX);
this->k_polar.run(&this->atom->x, &this->atom->extra, &damping, &sp_polar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &this->_tep,
&eflag, &vflag, &ainum, &_nall, &nbor_pitch,
&this->_threads_per_atom,
&_aewald, &_felec, &_off2, &_polar_dscale, &_polar_uscale);
*/
this->time_pair.stop();
return GX;
}
template class Amoeba<PRECISION,ACC_PRECISION>;
}