Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F80670257
gayberne.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Mon, Sep 2, 00:15
Size
11 KB
Mime Type
text/x-c++
Expires
Wed, Sep 4, 00:15 (1 d, 21 h)
Engine
blob
Format
Raw Data
Handle
20415999
Attached To
rLAMMPS lammps
gayberne.cpp
View Options
/***************************************************************************
gayberne.cpp
-------------------
W. Michael Brown
Host code for Gay-Berne potential acceleration
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#ifdef USE_OPENCL
#include "gayberne_cl.h"
#else
#include "gayberne_ptx.h"
#endif
#include "gayberne.h"
#include <cassert>
using namespace LAMMPS_AL;
#define GayBerneT GayBerne<numtyp, acctyp>
extern PairGPUDevice<PRECISION,ACC_PRECISION> pair_gpu_device;
template <class numtyp, class acctyp>
GayBerneT::GayBerne() : BaseEllipsoid<numtyp,acctyp>(),
_allocated(false) {
}
template <class numtyp, class acctyp>
GayBerneT::~GayBerne() {
clear();
}
template <class numtyp, class acctyp>
int GayBerneT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom(max_nbors);
}
template <class numtyp, class acctyp>
int GayBerneT::init(const int ntypes, const double gamma,
const double upsilon, const double mu,
double **host_shape, double **host_well,
double **host_cutsq, double **host_sigma,
double **host_epsilon, double *host_lshape,
int **h_form, double **host_lj1, double **host_lj2,
double **host_lj3, double **host_lj4,
double **host_offset, const double *host_special_lj,
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_base(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
_screen,ntypes,h_form,gayberne,gayberne_lj);
if (success!=0)
return success;
// If atom type constants fit in shared memory use fast kernel
int lj_types=ntypes;
_shared_types=false;
int max_shared_types=this->device->max_shared_types();
if (lj_types<=max_shared_types && this->block_size()>=max_shared_types) {
lj_types=max_shared_types;
_shared_types=true;
}
_lj_types=lj_types;
// Allocate a host write buffer for copying type data
UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device),
UCL_WRITE_OPTIMIZED);
for (int i=0; i<lj_types*lj_types; i++)
host_write[i]=0.0;
sigma_epsilon.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack2(ntypes,lj_types,sigma_epsilon,host_write,
host_sigma,host_epsilon);
this->cut_form.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack2(ntypes,lj_types,this->cut_form,host_write,
host_cutsq,h_form);
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_cutsq,h_form);
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);
dev_error.alloc(1,*(this->ucl_device));
dev_error.zero();
// Allocate, cast and asynchronous memcpy of constant data
// Copy data for bonded interactions
gamma_upsilon_mu.alloc(7,*(this->ucl_device),UCL_READ_ONLY);
host_write[0]=static_cast<numtyp>(gamma);
host_write[1]=static_cast<numtyp>(upsilon);
host_write[2]=static_cast<numtyp>(mu);
host_write[3]=static_cast<numtyp>(host_special_lj[0]);
host_write[4]=static_cast<numtyp>(host_special_lj[1]);
host_write[5]=static_cast<numtyp>(host_special_lj[2]);
host_write[6]=static_cast<numtyp>(host_special_lj[3]);
ucl_copy(gamma_upsilon_mu,host_write,7,false);
lshape.alloc(ntypes,*(this->ucl_device),UCL_READ_ONLY);
UCL_H_Vec<double> d_view;
d_view.view(host_lshape,lshape.numel(),*(this->ucl_device));
ucl_copy(lshape,d_view,false);
// Copy shape, well, sigma, epsilon, and cutsq onto GPU
// - cast if necessary
shape.alloc(ntypes,*(this->ucl_device),UCL_READ_ONLY);
for (int i=0; i<ntypes; i++) {
host_write[i*4]=host_shape[i][0];
host_write[i*4+1]=host_shape[i][1];
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));
ucl_copy(shape,view4,false);
well.alloc(ntypes,*(this->ucl_device),UCL_READ_ONLY);
for (int i=0; i<ntypes; i++) {
host_write[i*4]=host_well[i][0];
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));
ucl_copy(well,view4,false);
_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()+
lshape.row_bytes()+shape.row_bytes()+well.row_bytes();
return 0;
}
template <class numtyp, class acctyp>
void GayBerneT::clear() {
if (!_allocated)
return;
UCL_H_Vec<int> err_flag(1,*(this->ucl_device));
ucl_copy(err_flag,dev_error,false);
if (err_flag[0] == 2)
std::cerr << "BAD MATRIX INVERSION IN FORCE COMPUTATION.\n";
err_flag.clear();
_allocated=false;
dev_error.clear();
lj1.clear();
lj3.clear();
sigma_epsilon.clear();
this->cut_form.clear();
shape.clear();
well.clear();
lshape.clear();
gamma_upsilon_mu.clear();
this->clear_base();
}
template <class numtyp, class acctyp>
double GayBerneT::host_memory_usage() const {
return this->host_memory_usage_base()+sizeof(GayBerneT)+
4*sizeof(numtyp);
}
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void GayBerneT::loop(const bool _eflag, const bool _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();
int ainum=this->ans->inum();
if (this->_multiple_forms) {
this->time_nbor1.start();
if (this->_last_ellipse>0) {
// ------------ ELLIPSE_ELLIPSE and ELLIPSE_SPHERE ---------------
GX=static_cast<int>(ceil(static_cast<double>(this->_last_ellipse)/
(BX/this->_threads_per_atom)));
NGX=static_cast<int>(ceil(static_cast<double>(this->_last_ellipse)/BX));
this->pack_nbors(NGX,BX, 0, this->_last_ellipse,ELLIPSE_SPHERE,
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->dev_x.begin(),
&this->atom->dev_quat.begin(), &this->shape.begin(), &this->well.begin(),
&this->gamma_upsilon_mu.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,
&this->_threads_per_atom);
this->time_ellipsoid.stop();
if (this->_last_ellipse==this->ans->inum()) {
this->time_nbor2.start();
this->time_nbor2.stop();
this->time_ellipsoid2.start();
this->time_ellipsoid2.stop();
this->time_lj.start();
this->time_lj.stop();
return;
}
// ------------ SPHERE_ELLIPSE ---------------
this->time_nbor2.start();
GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum()-
this->_last_ellipse)/
(BX/this->_threads_per_atom)));
NGX=static_cast<int>(ceil(static_cast<double>(this->ans->inum()-
this->_last_ellipse)/BX));
this->pack_nbors(NGX,BX,this->_last_ellipse,this->ans->inum(),
SPHERE_ELLIPSE,SPHERE_ELLIPSE,_shared_types,_lj_types);
this->time_nbor2.stop();
this->time_ellipsoid2.start();
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->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,
&vflag, &this->_last_ellipse, &ainum, &this->_threads_per_atom);
this->time_ellipsoid2.stop();
} else {
this->ans->dev_ans.zero();
this->ans->dev_engv.zero();
this->time_nbor1.stop();
this->time_ellipsoid.start();
this->time_ellipsoid.stop();
this->time_nbor2.start();
this->time_nbor2.stop();
this->time_ellipsoid2.start();
this->time_ellipsoid2.stop();
}
// ------------ LJ ---------------
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->dev_x.begin(), &this->lj1.begin(),
&this->lj3.begin(), &this->gamma_upsilon_mu.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,
&this->_threads_per_atom);
} 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(),
&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, &this->_threads_per_atom);
}
}
this->time_lj.stop();
} else {
GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
NGX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/BX));
this->time_nbor1.start();
this->pack_nbors(NGX, BX, 0, this->ans->inum(),SPHERE_SPHERE,
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->dev_x.begin(),
&this->atom->dev_quat.begin(), &this->shape.begin(), &this->well.begin(),
&this->gamma_upsilon_mu.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, &ainum, &this->_threads_per_atom);
this->time_ellipsoid.stop();
}
}
template class GayBerne<PRECISION,ACC_PRECISION>;
Event Timeline
Log In to Comment