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

Added untested code for RE-squared/lj interactions.

Browse Source
This commit is contained in:
W. Michael Brown
2011-05-16 15:52:53 -04:00
parent 6e48589b9b
commit 95398f4b5f
4 changed files with 482 additions and 198 deletions
Download Patch File Download Diff File Expand all files Collapse all files

18
lib/gpu/re_squared.cpp
View File

@ -96,12 +96,12 @@ int RESquaredT::init(const int ntypes, double **host_shape, double **host_well,
// Allocate, cast and asynchronous memcpy of constant data
// Copy data for bonded interactions
gamma_upsilon_mu.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
special_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
host_write[0]=static_cast<numtyp>(host_special_lj[0]);
host_write[1]=static_cast<numtyp>(host_special_lj[1]);
host_write[2]=static_cast<numtyp>(host_special_lj[2]);
host_write[3]=static_cast<numtyp>(host_special_lj[3]);
ucl_copy(gamma_upsilon_mu,host_write,4,false);
ucl_copy(special_lj,host_write,4,false);
lshape.alloc(ntypes,*(this->ucl_device),UCL_READ_ONLY);
UCL_H_Vec<double> d_view;
@ -131,7 +131,7 @@ int RESquaredT::init(const int ntypes, double **host_shape, double **host_well,
_allocated=true;
this->_max_bytes=sigma_epsilon.row_bytes()+this->cut_form.row_bytes()+
lj1.row_bytes()+lj3.row_bytes()+gamma_upsilon_mu.row_bytes()+
lj1.row_bytes()+lj3.row_bytes()+special_lj.row_bytes()+
lshape.row_bytes()+shape.row_bytes()+well.row_bytes();
return 0;
@ -159,7 +159,7 @@ void RESquaredT::clear() {
shape.clear();
well.clear();
lshape.clear();
gamma_upsilon_mu.clear();
special_lj.clear();
this->clear_base();
}
@ -207,7 +207,7 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
this->k_ellipsoid.set_size(GX,BX);
this->k_ellipsoid.run(&this->atom->dev_x.begin(),
&this->atom->dev_quat.begin(), &this->shape.begin(), &this->well.begin(),
&this->gamma_upsilon_mu.begin(), &this->sigma_epsilon.begin(),
&this->special_lj.begin(), &this->sigma_epsilon.begin(),
&this->_lj_types, &this->lshape.begin(), &this->nbor->dev_nbor.begin(),
&stride, &this->ans->dev_ans.begin(),&ainum,&this->ans->dev_engv.begin(),
&this->dev_error.begin(), &eflag, &vflag, &this->_last_ellipse, &anall,
@ -238,7 +238,7 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
this->k_sphere_ellipsoid.set_size(GX,BX);
this->k_sphere_ellipsoid.run(&this->atom->dev_x.begin(),
&this->atom->dev_quat.begin(), &this->shape.begin(),
&this->well.begin(), &this->gamma_upsilon_mu.begin(),
&this->well.begin(), &this->special_lj.begin(),
&this->sigma_epsilon.begin(), &this->_lj_types, &this->lshape.begin(),
&this->nbor->dev_nbor.begin(), &stride, &this->ans->dev_ans.begin(),
&this->ans->dev_engv.begin(), &this->dev_error.begin(), &eflag,
@ -262,7 +262,7 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
if (this->_shared_types) {
this->k_lj_fast.set_size(GX,BX);
this->k_lj_fast.run(&this->atom->dev_x.begin(), &this->lj1.begin(),
&this->lj3.begin(), &this->gamma_upsilon_mu.begin(), &stride,
&this->lj3.begin(), &this->special_lj.begin(), &stride,
&this->nbor->dev_packed.begin(), &this->ans->dev_ans.begin(),
&this->ans->dev_engv.begin(), &this->dev_error.begin(),
&eflag, &vflag, &this->_last_ellipse, &ainum, &anall,
@ -270,7 +270,7 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
} else {
this->k_lj.set_size(GX,BX);
this->k_lj.run(&this->atom->dev_x.begin(), &this->lj1.begin(),
&this->lj3.begin(), &this->_lj_types, &this->gamma_upsilon_mu.begin(),
&this->lj3.begin(), &this->_lj_types, &this->special_lj.begin(),
&stride, &this->nbor->dev_packed.begin(), &this->ans->dev_ans.begin(),
&this->ans->dev_engv.begin(), &this->dev_error.begin(), &eflag,
&vflag, &this->_last_ellipse, &ainum, &anall,
@ -287,7 +287,7 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
this->k_ellipsoid.set_size(GX,BX);
this->k_ellipsoid.run(&this->atom->dev_x.begin(),
&this->atom->dev_quat.begin(), &this->shape.begin(), &this->well.begin(),
&this->gamma_upsilon_mu.begin(), &this->sigma_epsilon.begin(),
&this->special_lj.begin(), &this->sigma_epsilon.begin(),
&this->_lj_types, &this->lshape.begin(), &this->nbor->dev_nbor.begin(),
&stride, &this->ans->dev_ans.begin(), &ainum,
&this->ans->dev_engv.begin(), &this->dev_error.begin(),