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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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24
lib/gpu/lal_morse.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
***************************************************************************/
@ -33,20 +33,20 @@ MorseT::Morse() : BaseAtomic<numtyp,acctyp>(), _allocated(false) {
}
template <class numtyp, class acctyp>
MorseT::~Morse() {
MorseT::~Morse() {
clear();
}
template <class numtyp, class acctyp>
int MorseT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom_atomic(max_nbors);
}
template <class numtyp, class acctyp>
int MorseT::init(const int ntypes,
double **host_cutsq, double **host_morse1,
double **host_r0, double **host_alpha,
double **host_d0, double **host_offset,
int MorseT::init(const int ntypes,
double **host_cutsq, double **host_morse1,
double **host_r0, double **host_alpha,
double **host_d0, double **host_offset,
double *host_special_lj, const int nlocal,
const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
@ -125,7 +125,7 @@ void MorseT::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)));
@ -135,14 +135,14 @@ void MorseT::loop(const bool _eflag, const bool _vflag) {
if (shared_types) {
this->k_pair_fast.set_size(GX,BX);
this->k_pair_fast.run(&this->atom->x, &mor1, &mor2, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch,
&vflag, &ainum, &nbor_pitch,
&this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &mor1, &mor2, &_types, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
this->k_pair.run(&this->atom->x, &mor1, &mor2, &_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);
}