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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_class2_long.cpp
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@ -123,20 +123,9 @@ double LJClass2LongT::host_memory_usage() const {
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void LJClass2LongT::loop(const bool _eflag, const bool _vflag) {
int LJClass2LongT::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)));
@ -144,8 +133,8 @@ void LJClass2LongT::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, &sp_lj,
this->k_pair_sel->set_size(GX,BX);
this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch, &this->atom->q,
@ -161,6 +150,7 @@ void LJClass2LongT::loop(const bool _eflag, const bool _vflag) {
&_qqrd2e, &_g_ewald, &this->_threads_per_atom);
}
this->time_pair.stop();
return GX;
}
template class LJClass2Long<PRECISION,ACC_PRECISION>;