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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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30
lib/gpu/lal_born_coul_wolf.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
***************************************************************************/
@ -37,17 +37,17 @@ template <class numtyp, class acctyp>
BornCoulWolfT::~BornCoulWolfT() {
clear();
}
template <class numtyp, class acctyp>
int BornCoulWolfT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom_atomic(max_nbors);
}
template <class numtyp, class acctyp>
int BornCoulWolfT::init(const int ntypes, double **host_cutsq, double **host_rhoinv,
double **host_born1, double **host_born2, double **host_born3,
double **host_a, double **host_c, double **host_d,
double **host_sigma, double **host_offset,
int BornCoulWolfT::init(const int ntypes, double **host_cutsq, double **host_rhoinv,
double **host_born1, double **host_born2, double **host_born3,
double **host_a, double **host_c, double **host_d,
double **host_sigma, double **host_offset,
double *host_special_lj, const int nlocal,
const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
@ -84,12 +84,12 @@ int BornCoulWolfT::init(const int ntypes, double **host_cutsq, double **host_rho
coeff2.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,coeff2,host_write,host_a,host_c,
host_d,host_offset);
host_d,host_offset);
cutsq_sigma.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,cutsq_sigma,host_write,host_cutsq,
host_cut_ljsq,host_sigma);
sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY);
for (int i=0; i<4; i++) {
host_write[i]=host_special_lj[i];
@ -144,7 +144,7 @@ void BornCoulWolfT::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)));
@ -157,17 +157,17 @@ void BornCoulWolfT::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,
&cutsq_sigma, &_cut_coulsq, &_qqrd2e,
&_alf, &_e_shift, &_f_shift,
&cutsq_sigma, &_cut_coulsq, &_qqrd2e,
&_alf, &_e_shift, &_f_shift,
&this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &coeff1, &coeff2, &_lj_types, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
this->k_pair.run(&this->atom->x, &coeff1, &coeff2, &_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,
&cutsq_sigma, &_cut_coulsq,
&_qqrd2e, &_alf, &_e_shift, &_f_shift,
&_qqrd2e, &_alf, &_e_shift, &_f_shift,
&this->_threads_per_atom);
}
this->time_pair.stop();