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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8810 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-09-21 15:57:23 +00:00
parent 8bcf139b73
commit 209999068c
53 changed files with 1733 additions and 1081 deletions
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16
lib/gpu/lal_eam.cpp
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@ -46,10 +46,11 @@ template <class numtyp, class acctyp>
int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
int **host_type2z2r, int *host_type2frho,
double ***host_rhor_spline, double ***host_z2r_spline,
double ***host_frho_spline, double rdr, double rdrho, int nrhor,
int nrho, int nz2r, int nfrho, int nr, const int nlocal,
const int nall, const int max_nbors, const int maxspecial,
const double cell_size, const double gpu_split, FILE *_screen)
double ***host_frho_spline, double rdr, double rdrho,
double rhomax, int nrhor, int nrho, int nz2r, int nfrho, int nr,
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;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
@ -97,6 +98,7 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
_cutforcesq=host_cutforcesq;
_rdr=rdr;
_rdrho = rdrho;
_rhomax=rhomax;
_nrhor=nrhor;
_nrho=nrho;
_nz2r=nz2r;
@ -468,15 +470,15 @@ void EAMT::loop(const bool _eflag, const bool _vflag) {
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&_fp, &this->ans->engv, &eflag, &ainum,
&nbor_pitch, &_ntypes, &_cutforcesq, &_rdr, &_rdrho,
&_nrho, &_nr, &this->_threads_per_atom);
&_rhomax, &_nrho, &_nr, &this->_threads_per_atom);
} else {
this->k_energy.set_size(GX,BX);
this->k_energy.run(&this->atom->x, &type2rhor_z2r, &type2frho,
&rhor_spline2, &frho_spline1, &frho_spline2,
&this->nbor->dev_nbor, &this->_nbor_data->begin(), &_fp,
&this->ans->engv,&eflag, &ainum, &nbor_pitch,
&_ntypes, &_cutforcesq, &_rdr, &_rdrho, &_nrho, &_nr,
&this->_threads_per_atom);
&_ntypes, &_cutforcesq, &_rdr, &_rdrho, &_rhomax, &_nrho,
&_nr, &this->_threads_per_atom);
}
this->time_pair.stop();