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Fixed bugs with gauss/gpu in bonded systems, including factor_lj in forces and energies

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This commit is contained in:
Trung Nguyen
2023-02-09 23:55:14 -06:00
parent b635465154
commit 88ccd546d8
2 changed files with 19 additions and 12 deletions
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4
lib/gpu/lal_gauss.cpp
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@ -133,13 +133,13 @@ int GaussT::loop(const int eflag, const int vflag) {
this->time_pair.start();
if (shared_types) {
this->k_pair_sel->set_size(GX,BX);
this->k_pair_sel->run(&this->atom->x, &gauss1,
this->k_pair_sel->run(&this->atom->x, &gauss1, &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);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &gauss1, &_lj_types,
this->k_pair.run(&this->atom->x, &gauss1, &_lj_types, &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);