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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15248 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-07-01 23:27:26 +00:00
parent 8366b35459
commit 9656958169
245 changed files with 4890 additions and 4832 deletions
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20
lib/gpu/lal_dipole_lj_sf.cpp
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@ -9,7 +9,7 @@
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
begin :
email : nguyentd@ornl.gov
***************************************************************************/
@ -37,7 +37,7 @@ template <class numtyp, class acctyp>
DipoleLJSFT::~DipoleLJSF() {
clear();
}
template <class numtyp, class acctyp>
int DipoleLJSFT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom_atomic(max_nbors);
@ -45,8 +45,8 @@ int DipoleLJSFT::bytes_per_atom(const int max_nbors) const {
template <class numtyp, class acctyp>
int DipoleLJSFT::init(const int ntypes,
double **host_cutsq, double **host_lj1,
double **host_lj2, double **host_lj3,
double **host_cutsq, double **host_lj1,
double **host_lj2, double **host_lj3,
double **host_lj4,
double *host_special_lj, const int nlocal,
const int nall, const int max_nbors,
@ -138,7 +138,7 @@ void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) {
vflag=1;
else
vflag=0;
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
@ -151,17 +151,17 @@ void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) {
&this->nbor->dev_nbor,
&this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch, &this->atom->q,
&ainum, &nbor_pitch, &this->atom->q,
&this->atom->quat, &cutsq,
&_qqrd2e, &this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &lj1, &lj3,
&_lj_types, &sp_lj, &this->nbor->dev_nbor,
&this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch, &this->atom->q,
&this->atom->quat, &cutsq,
&this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch, &this->atom->q,
&this->atom->quat, &cutsq,
&_qqrd2e, &this->_threads_per_atom);
}
this->time_pair.stop();