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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_dpd.cpp
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@ -33,23 +33,23 @@ DPDT::DPD() : BaseDPD<numtyp,acctyp>(), _allocated(false) {
}
template <class numtyp, class acctyp>
DPDT::~DPD() {
DPDT::~DPD() {
clear();
}
template <class numtyp, class acctyp>
int DPDT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom_atomic(max_nbors);
}
template <class numtyp, class acctyp>
int DPDT::init(const int ntypes,
double **host_cutsq, double **host_a0,
double **host_gamma, double **host_sigma,
int DPDT::init(const int ntypes,
double **host_cutsq, double **host_a0,
double **host_gamma, double **host_sigma,
double **host_cut, double *host_special_lj,
const bool tstat_only,
const int nlocal, const int nall,
const int max_nbors, const int maxspecial,
const bool tstat_only,
const int nlocal, const int nall,
const int max_nbors, const int maxspecial,
const double cell_size,
const double gpu_split, FILE *_screen) {
int success;
@ -76,7 +76,7 @@ int DPDT::init(const int ntypes,
coeff.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,coeff,host_write,host_a0,host_gamma,
host_sigma,host_cut);
host_sigma,host_cut);
UCL_H_Vec<numtyp> host_rsq(lj_types*lj_types,*(this->ucl_device),
UCL_WRITE_ONLY);
@ -90,7 +90,7 @@ int DPDT::init(const int ntypes,
_tstat_only = 0;
if (tstat_only) _tstat_only=1;
_allocated=true;
this->_max_bytes=coeff.row_bytes()+cutsq.row_bytes()+sp_lj.row_bytes();
return 0;
@ -130,7 +130,7 @@ void DPDT::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)));
@ -147,8 +147,8 @@ void DPDT::loop(const bool _eflag, const bool _vflag) {
&this->_tstat_only, &this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &coeff, &_lj_types, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
this->k_pair.run(&this->atom->x, &coeff, &_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->v, &cutsq, &this->_dtinvsqrt,
&this->_seed, &this->_timestep, &this->_tstat_only,
@ -164,7 +164,7 @@ void DPDT::update_coeff(int ntypes, double **host_a0, double **host_gamma,
UCL_H_Vec<numtyp> host_write(_lj_types*_lj_types*32,*(this->ucl_device),
UCL_WRITE_ONLY);
this->atom->type_pack4(ntypes,_lj_types,coeff,host_write,host_a0,host_gamma,
host_sigma,host_cut);
host_sigma,host_cut);
}
template class DPD<PRECISION,ACC_PRECISION>;