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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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91
lib/gpu/lal_table.cpp
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@ -69,6 +69,20 @@ int TableT::init(const int ntypes,
k_pair_spline_fast.set_function(*(this->pair_program),"k_table_spline_fast");
k_pair_bitmap.set_function(*(this->pair_program),"k_table_bitmap");
k_pair_bitmap_fast.set_function(*(this->pair_program),"k_table_bitmap_fast");
#if defined(LAL_OCL_EV_JIT)
k_pair_linear_noev.set_function(*(this->pair_program_noev),
"k_table_linear_fast");
k_pair_spline_noev.set_function(*(this->pair_program_noev),
"k_table_spline_fast");
k_pair_bitmap_noev.set_function(*(this->pair_program_noev),
"k_table_bitmap_fast");
#else
k_pair_linear_sel = &k_pair_linear_fast;
k_pair_spline_sel = &k_pair_spline_fast;
k_pair_bitmap_sel = &k_pair_bitmap_fast;
#endif
_compiled_styles = true;
// If atom type constants fit in shared memory use fast kernel
@ -228,6 +242,11 @@ void TableT::clear() {
k_pair_spline.clear();
k_pair_bitmap_fast.clear();
k_pair_bitmap.clear();
#if defined(LAL_OCL_EV_JIT)
k_pair_linear_noev.clear();
k_pair_spline_noev.clear();
k_pair_bitmap_noev.clear();
#endif
_compiled_styles=false;
}
@ -243,19 +262,22 @@ double TableT::host_memory_usage() const {
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void TableT::loop(const bool _eflag, const bool _vflag) {
int TableT::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;
#if defined(LAL_OCL_EV_JIT)
if (eflag || vflag) {
k_pair_linear_sel = &k_pair_linear_fast;
k_pair_spline_sel = &k_pair_spline_fast;
k_pair_bitmap_sel = &k_pair_bitmap_fast;
} else {
k_pair_linear_sel = &k_pair_linear_noev;
k_pair_spline_sel = &k_pair_spline_noev;
k_pair_bitmap_sel = &k_pair_bitmap_noev;
}
#endif
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
@ -265,37 +287,37 @@ void TableT::loop(const bool _eflag, const bool _vflag) {
this->time_pair.start();
if (shared_types) {
if (_tabstyle == LOOKUP) {
this->k_pair_fast.set_size(GX,BX);
this->k_pair_fast.run(&this->atom->x, &tabindex, &coeff2, &coeff3,
this->k_pair_sel->set_size(GX,BX);
this->k_pair_sel->run(&this->atom->x, &tabindex, &coeff2, &coeff3,
&coeff4, &cutsq, &sp_lj, &this->nbor->dev_nbor,
&this->_nbor_data->begin(), &this->ans->force,
&this->ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &_tablength);
} else if (_tabstyle == LINEAR) {
this->k_pair_linear_fast.set_size(GX,BX);
this->k_pair_linear_fast.run(&this->atom->x, &tabindex, &coeff2,
&coeff3, &coeff4, &cutsq, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv,
&eflag, &vflag, &ainum, &nbor_pitch,
&this->_threads_per_atom, &_tablength);
k_pair_linear_sel->set_size(GX,BX);
k_pair_linear_sel->run(&this->atom->x, &tabindex, &coeff2,
&coeff3, &coeff4, &cutsq, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv,
&eflag, &vflag, &ainum, &nbor_pitch,
&this->_threads_per_atom, &_tablength);
} else if (_tabstyle == SPLINE) {
this->k_pair_spline_fast.set_size(GX,BX);
this->k_pair_spline_fast.run(&this->atom->x, &tabindex, &coeff2,
&coeff3, &coeff4, &cutsq, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv,
&eflag, &vflag, &ainum, &nbor_pitch,
&this->_threads_per_atom, &_tablength);
k_pair_spline_sel->set_size(GX,BX);
k_pair_spline_sel->run(&this->atom->x, &tabindex, &coeff2,
&coeff3, &coeff4, &cutsq, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv,
&eflag, &vflag, &ainum, &nbor_pitch,
&this->_threads_per_atom, &_tablength);
} else if (_tabstyle == BITMAP) {
this->k_pair_bitmap_fast.set_size(GX,BX);
this->k_pair_bitmap_fast.run(&this->atom->x, &tabindex, &nshiftbits,
&nmask, &coeff2, &coeff3, &coeff4, &cutsq,
&sp_lj, &this->nbor->dev_nbor,
&this->_nbor_data->begin(), &this->ans->force,
&this->ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch,
&this->_threads_per_atom, &_tablength);
k_pair_bitmap_sel->set_size(GX,BX);
k_pair_bitmap_sel->run(&this->atom->x, &tabindex, &nshiftbits,
&nmask, &coeff2, &coeff3, &coeff4, &cutsq,
&sp_lj, &this->nbor->dev_nbor,
&this->_nbor_data->begin(), &this->ans->force,
&this->ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch,
&this->_threads_per_atom, &_tablength);
}
} else {
if (_tabstyle == LOOKUP) {
@ -334,6 +356,7 @@ void TableT::loop(const bool _eflag, const bool _vflag) {
}
}
this->time_pair.stop();
return GX;
}
template class Table<PRECISION,ACC_PRECISION>;