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Feb2021 GPU Package Update - GPU Package Files

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This commit is contained in:
Michael Brown
2021-02-15 08:20:50 -08:00
parent 16004e8f45
commit e7e2d2323b
345 changed files with 13424 additions and 7708 deletions
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39
lib/gpu/lal_re_squared.cpp
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@ -116,7 +116,7 @@ int RESquaredT::init(const int ntypes, double **host_shape, double **host_well,
host_write[i*4+2]=host_shape[i][2];
}
UCL_H_Vec<numtyp4> view4;
view4.view((numtyp4*)host_write.begin(),shape.numel(),*(this->ucl_device));
view4.view(host_write,shape.numel());
ucl_copy(shape,view4,false);
well.alloc(ntypes,*(this->ucl_device),UCL_READ_ONLY);
@ -125,7 +125,7 @@ int RESquaredT::init(const int ntypes, double **host_shape, double **host_well,
host_write[i*4+1]=host_well[i][1];
host_write[i*4+2]=host_well[i][2];
}
view4.view((numtyp4*)host_write.begin(),well.numel(),*(this->ucl_device));
view4.view(host_write,well.numel());
ucl_copy(well,view4,false);
_allocated=true;
@ -172,18 +172,8 @@ double RESquaredT::host_memory_usage() const {
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void RESquaredT::loop(const bool _eflag, const bool _vflag) {
int RESquaredT::loop(const int eflag, const int vflag) {
const int BX=this->block_size();
int eflag, vflag;
if (_eflag)
eflag=1;
else
eflag=0;
if (_vflag)
vflag=1;
else
vflag=0;
int GX=0, NGX;
int stride=this->nbor->nbor_pitch();
@ -201,8 +191,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
this->time_nbor1.stop();
this->time_ellipsoid.start();
this->k_ellipsoid.set_size(GX,BX);
this->k_ellipsoid.run(&this->atom->x, &this->atom->quat,
this->k_elps_sel->set_size(GX,BX);
this->k_elps_sel->run(&this->atom->x, &this->atom->quat,
&this->shape, &this->well, &this->special_lj,
&this->sigma_epsilon, &this->_lj_types,
&this->nbor->dev_nbor, &stride,
@ -218,8 +208,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
this->time_nbor2.stop();
this->time_ellipsoid2.start();
this->k_ellipsoid_sphere.set_size(GX,BX);
this->k_ellipsoid_sphere.run(&this->atom->x, &this->atom->quat,
this->k_elps_sphere_sel->set_size(GX,BX);
this->k_elps_sphere_sel->run(&this->atom->x, &this->atom->quat,
&this->shape, &this->well, &this->special_lj,
&this->sigma_epsilon, &this->_lj_types,
&this->nbor->dev_nbor, &stride,
@ -233,7 +223,7 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
this->time_nbor3.zero();
this->time_ellipsoid3.zero();
this->time_lj.zero();
return;
return ainum;
}
// ------------ SPHERE_ELLIPSE ---------------
@ -249,8 +239,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
this->time_nbor3.stop();
this->time_ellipsoid3.start();
this->k_sphere_ellipsoid.set_size(GX,BX);
this->k_sphere_ellipsoid.run(&this->atom->x, &this->atom->quat,
this->k_sphere_elps_sel->set_size(GX,BX);
this->k_sphere_elps_sel->run(&this->atom->x, &this->atom->quat,
&this->shape, &this->well, &this->special_lj,
&this->sigma_epsilon, &this->_lj_types,
&this->nbor->dev_nbor, &stride,
@ -277,8 +267,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
this->time_lj.start();
if (this->_last_ellipse<this->ans->inum()) {
if (this->_shared_types) {
this->k_lj_fast.set_size(GX,BX);
this->k_lj_fast.run(&this->atom->x, &this->lj1, &this->lj3,
this->k_lj_sel->set_size(GX,BX);
this->k_lj_sel->run(&this->atom->x, &this->lj1, &this->lj3,
&this->special_lj, &stride,
&this->nbor->dev_packed, &this->ans->force,
&this->ans->engv, &this->dev_error,
@ -303,8 +293,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
ELLIPSE_ELLIPSE,_shared_types,_lj_types);
this->time_nbor1.stop();
this->time_ellipsoid.start();
this->k_ellipsoid.set_size(GX,BX);
this->k_ellipsoid.run(&this->atom->x, &this->atom->quat,
this->k_elps_sel->set_size(GX,BX);
this->k_elps_sel->run(&this->atom->x, &this->atom->quat,
&this->shape, &this->well, &this->special_lj,
&this->sigma_epsilon, &this->_lj_types,
&this->nbor->dev_nbor, &stride, &this->ans->force,
@ -312,6 +302,7 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
&eflag, &vflag, &ainum, &this->_threads_per_atom);
this->time_ellipsoid.stop();
}
return ainum;
}
template class RESquared<PRECISION,ACC_PRECISION>;