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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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102
lib/gpu/lal_vashishta.cpp
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@ -50,7 +50,7 @@ int VashishtaT::init(const int ntypes, const int nlocal, const int nall, const i
const double* gamma, const double* eta,
const double* lam1inv, const double* lam4inv,
const double* zizj, const double* mbigd,
const double* dvrc, const double* big6w,
const double* dvrc, const double* big6w,
const double* heta, const double* bigh,
const double* bigw, const double* c0,
const double* costheta, const double* bigb,
@ -138,8 +138,6 @@ int VashishtaT::init(const int ntypes, const int nlocal, const int nall, const i
dview[i].w=static_cast<numtyp>(r0[i]);
}
_cutshortsq = static_cast<numtyp>(r0sqmax);
ucl_copy(param4,dview,false);
param4_tex.get_texture(*(this->pair_program),"param4_tex");
param4_tex.bind_float(param4,4);
@ -212,60 +210,33 @@ double VashishtaT::host_memory_usage() const {
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) {
// Compute the block size and grid size to keep all cores busy
int BX=this->block_pair();
int eflag, vflag;
if (_eflag)
eflag=1;
else
eflag=0;
if (_vflag)
vflag=1;
else
vflag=0;
int VashishtaT::loop(const int eflag, const int vflag, const int evatom,
bool &success) {
const int nbor_pitch=this->nbor->nbor_pitch();
// build the short neighbor list
int ainum=this->_ainum;
int nbor_pitch=this->nbor->nbor_pitch();
int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
(BX/this->_threads_per_atom)));
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
&this->_nbor_data->begin(),
&this->dev_short_nbor, &_cutshortsq, &ainum,
&nbor_pitch, &this->_threads_per_atom);
// this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1
// this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1
ainum=this->ans->inum();
nbor_pitch=this->nbor->nbor_pitch();
GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
this->time_pair.start();
// note that k_pair does not run with the short neighbor list
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv,
&eflag, &vflag, &ainum, &nbor_pitch,
&this->_threads_per_atom);
int BX=this->block_pair();
int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &param4, &map, &elem2param,
&_nelements, &_nparams, &this->nbor->dev_nbor,
&this->nbor->dev_packed, &ainum, &nbor_pitch,
&this->_threads_per_atom);
ainum=this->ans->inum();
BX=this->block_size();
GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/(KTHREADS*JTHREADS))));
this->k_three_center.set_size(GX,BX);
this->k_three_center.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
this->k_3center_sel->set_size(GX,BX);
this->k_3center_sel->run(&this->atom->x, &param1, &param2, &param3, &param4,
&param5, &map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->ans->force,
&this->ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &evatom);
Answer<numtyp,acctyp> *end_ans;
#ifdef THREE_CONCURRENT
end_ans=this->ans2;
@ -274,23 +245,34 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) {
#endif
if (evatom!=0) {
this->k_three_end_vatom.set_size(GX,BX);
this->k_three_end_vatom.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_ilist, &this->dev_short_nbor,
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
this->k_three_end_vatom.run(&this->atom->x, &param1, &param2, &param3,
&param4, &param5, &map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->nbor->three_ilist,
&end_ans->force, &end_ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch, &this->_threads_per_atom,
&this->_gpu_nbor);
} else {
this->k_three_end.set_size(GX,BX);
this->k_three_end.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_ilist, &this->dev_short_nbor,
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
this->k_3end_sel->set_size(GX,BX);
this->k_3end_sel->run(&this->atom->x, &param1, &param2, &param3, &param4,
&param5, &map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->nbor->three_ilist,
&end_ans->force, &end_ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch, &this->_threads_per_atom,
&this->_gpu_nbor);
}
BX=this->block_pair();
int GXT=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
// note that k_pair does not run with the short neighbor list
this->k_sel->set_size(GXT,BX);
this->k_sel->run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
&map, &elem2param, &_nelements, &this->nbor->dev_packed,
&this->ans->force, &this->ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch, &GX);
this->time_pair.stop();
return GX;
}
template class Vashishta<PRECISION,ACC_PRECISION>;