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Built 2-body short neighbor list and used for 2-body kernels in tersoff gpu styles

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This commit is contained in:
Trung Nguyen
2017-07-10 23:50:21 -05:00
parent ea2b01e83b
commit 8c9db3ea00
6 changed files with 145 additions and 100 deletions
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4
lib/gpu/lal_tersoff_mod.cpp
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@ -250,7 +250,8 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) {
(BX/this->_threads_per_atom)));
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &_cutshortsq,
this->k_short_nbor.run(&this->atom->x, &cutsq, &map,
&elem2param, &_nelements, &_nparams,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor, &ainum,
&nbor_pitch, &this->_threads_per_atom);
@ -283,6 +284,7 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) {
this->k_pair.run(&this->atom->x, &ts1, &ts2, &cutsq,
&map, &elem2param, &_nelements, &_nparams,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&this->ans->force, &this->ans->engv,
&eflag, &vflag, &ainum, &nbor_pitch,
&this->_threads_per_atom);