ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

24
lib/gpu/lal_lj_dsf.cpp
View File

@ -37,22 +37,22 @@ template <class numtyp, class acctyp>
LJDSFT::~LJDSF() {
clear();
}
template <class numtyp, class acctyp>
int LJDSFT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom_atomic(max_nbors);
}
template <class numtyp, class acctyp>
int LJDSFT::init(const int ntypes, double **host_cutsq, double **host_lj1,
int LJDSFT::init(const int ntypes, double **host_cutsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4,
double **host_offset, double *host_special_lj,
double **host_offset, double *host_special_lj,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
const int maxspecial, const double cell_size,
const double gpu_split, FILE *_screen,
double **host_cut_ljsq, const double host_cut_coulsq,
double *host_special_coul, const double qqrd2e,
const double e_shift, const double f_shift,
const double e_shift, const double f_shift,
const double alpha) {
int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
@ -84,11 +84,11 @@ int LJDSFT::init(const int ntypes, double **host_cutsq, double **host_lj1,
lj1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2,
host_cut_ljsq, host_cutsq);
host_cut_ljsq, host_cutsq);
lj3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,lj3,host_write,host_lj3,host_lj4,
host_offset);
host_offset);
sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY);
for (int i=0; i<4; i++) {
@ -138,7 +138,7 @@ void LJDSFT::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)));
@ -149,15 +149,15 @@ void LJDSFT::loop(const bool _eflag, const bool _vflag) {
this->k_pair_fast.set_size(GX,BX);
this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag,
&this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch, &this->atom->q,
&_cut_coulsq, &_qqrd2e, &_e_shift, &_f_shift, &_alpha,
&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,
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,
&_cut_coulsq, &_qqrd2e, &_e_shift, &_f_shift, &_alpha,
&this->_threads_per_atom);