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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_charmm_long.cpp
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@ -9,7 +9,7 @@
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
begin :
email : brownw@ornl.gov
***************************************************************************/
@ -37,7 +37,7 @@ template <class numtyp, class acctyp>
CHARMMLongT::~CHARMMLong() {
clear();
}
template <class numtyp, class acctyp>
int CHARMMLongT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom_atomic(max_nbors);
@ -45,9 +45,9 @@ int CHARMMLongT::bytes_per_atom(const int max_nbors) const {
template <class numtyp, class acctyp>
int CHARMMLongT::init(const int ntypes,
double host_cut_bothsq, double **host_lj1,
double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset,
double host_cut_bothsq, double **host_lj1,
double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset,
double *host_special_lj, const int nlocal,
const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
@ -144,7 +144,7 @@ void CHARMMLongT::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)));
@ -153,17 +153,17 @@ void CHARMMLongT::loop(const bool _eflag, const bool _vflag) {
this->time_pair.start();
if (shared_types) {
this->k_pair_fast.set_size(GX,BX);
this->k_pair_fast.run(&this->atom->x, &ljd, &sp_lj,
this->k_pair_fast.run(&this->atom->x, &ljd, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch, &this->atom->q,
&_cut_coulsq, &_qqrd2e, &_g_ewald, &_denom_lj,
&_cut_bothsq, &_cut_ljsq, &_cut_lj_innersq,
&_cut_bothsq, &_cut_ljsq, &_cut_lj_innersq,
&this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &lj1, &_lj_types, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
this->k_pair.run(&this->atom->x, &lj1, &_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,
&_cut_coulsq, &_qqrd2e, &_g_ewald, &_denom_lj,