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Separate the computation of newsite into another kernel

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This eliminates the need for thread fence and makes the calculation stable on GTX1070 (CUDA and OpenCL) and TitanV
This commit is contained in:
Vsevak
2019-12-07 15:54:20 +03:00
parent 4a51e1660f
commit a3fca53e97
3 changed files with 51 additions and 23 deletions
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13
lib/gpu/lal_lj_tip4p_long.cpp
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@ -66,6 +66,7 @@ int LJTIP4PLongT::init(const int ntypes,
return success;
k_pair_distrib.set_function(*this->pair_program,"k_lj_tip4p_long_distrib");
k_pair_reneigh.set_function(*this->pair_program,"k_lj_tip4p_reneigh");
k_pair_newsite.set_function(*this->pair_program,"k_lj_tip4p_newsite");
TypeH = tH;
TypeO = tO;
@ -163,6 +164,7 @@ void LJTIP4PLongT::clear() {
k_pair_distrib.clear();
k_pair_reneigh.clear();
k_pair_newsite.clear();
this->clear_atomic();
}
@ -195,9 +197,8 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) {
int nbor_pitch=this->nbor->nbor_pitch();
this->time_pair.start();
int GX;
GX=static_cast<int>(ceil(static_cast<double>(nall)/BX));
if (t_ago == 0) {
GX=static_cast<int>(ceil(static_cast<double>(nall)/BX));
this->k_pair_reneigh.set_size(GX,BX);
this->k_pair_reneigh.run(&this->atom->x,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
@ -205,6 +206,14 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) {
&hneight, &m, &TypeO, &TypeH,
&tag, &map_array, &atom_sametag);
}
this->k_pair_newsite.set_size(GX,BX);
this->k_pair_newsite.run(&this->atom->x,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&nall, &ainum,
&nbor_pitch, &this->_threads_per_atom,
&hneight, &m, &TypeO, &TypeH, &alpha,
&this->atom->q, &tag, &map_array,
&atom_sametag);
GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));