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Feb2021 GPU Package Update - GPU Package Files

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This commit is contained in:
Michael Brown
2021-02-15 08:20:50 -08:00
parent 16004e8f45
commit e7e2d2323b
345 changed files with 13424 additions and 7708 deletions
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18
lib/gpu/lal_lj_gromacs.cpp
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@ -121,20 +121,9 @@ double LJGROMACST::host_memory_usage() const {
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void LJGROMACST::loop(const bool _eflag, const bool _vflag) {
int LJGROMACST::loop(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 eflag, vflag;
if (_eflag)
eflag=1;
else
eflag=0;
if (_vflag)
vflag=1;
else
vflag=0;
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
@ -142,8 +131,8 @@ void LJGROMACST::loop(const bool _eflag, const bool _vflag) {
int nbor_pitch=this->nbor->nbor_pitch();
this->time_pair.start();
if (shared_types) {
this->k_pair_fast.set_size(GX,BX);
this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &ljsw,
this->k_pair_sel->set_size(GX,BX);
this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &ljsw,
&sp_lj, &this->nbor->dev_nbor,
&this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv,
@ -159,6 +148,7 @@ void LJGROMACST::loop(const bool _eflag, const bool _vflag) {
&this->_threads_per_atom);
}
this->time_pair.stop();
return GX;
}
template class LJGROMACS<PRECISION,ACC_PRECISION>;