forked from lijiext/lammps
147 lines
4.6 KiB
C++
147 lines
4.6 KiB
C++
/***************************************************************************
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gauss.cpp
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-------------------
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Trung Dac Nguyen (ORNL)
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Class for acceleration of the gauss pair style.
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__________________________________________________________________________
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This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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__________________________________________________________________________
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begin :
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email : nguyentd@ornl.gov
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***************************************************************************/
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#ifdef USE_OPENCL
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#include "gauss_cl.h"
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#elif defined(USE_CUDART)
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const char *gauss=0;
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#else
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#include "gauss_cubin.h"
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#endif
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#include "lal_gauss.h"
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#include <cassert>
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using namespace LAMMPS_AL;
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#define GaussT Gauss<numtyp, acctyp>
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extern Device<PRECISION,ACC_PRECISION> device;
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template <class numtyp, class acctyp>
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GaussT::Gauss() : BaseAtomic<numtyp,acctyp>(), _allocated(false) {
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}
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template <class numtyp, class acctyp>
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GaussT::~Gauss() {
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clear();
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}
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template <class numtyp, class acctyp>
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int GaussT::bytes_per_atom(const int max_nbors) const {
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return this->bytes_per_atom_atomic(max_nbors);
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}
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template <class numtyp, class acctyp>
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int GaussT::init(const int ntypes,
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double **host_cutsq, double **host_a,
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double **host_b, double **host_offset,
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double *host_special_lj, const int nlocal,
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const int nall, const int max_nbors,
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const int maxspecial, const double cell_size,
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const double gpu_split, FILE *_screen) {
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int success;
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success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
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_screen,gauss,"k_gauss");
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if (success!=0)
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return success;
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// If atom type constants fit in shared memory use fast kernel
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int lj_types=ntypes;
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shared_types=false;
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int max_shared_types=this->device->max_shared_types();
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if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
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lj_types=max_shared_types;
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shared_types=true;
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}
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_lj_types=lj_types;
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// Allocate a host write buffer for data initialization
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UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device),
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UCL_WRITE_ONLY);
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for (int i=0; i<lj_types*lj_types; i++)
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host_write[i]=0.0;
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gauss1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
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this->atom->type_pack4(ntypes,lj_types,gauss1,host_write,host_a,host_b,
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host_cutsq,host_offset);
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UCL_H_Vec<double> dview;
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sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
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dview.view(host_special_lj,4,*(this->ucl_device));
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ucl_copy(sp_lj,dview,false);
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_allocated=true;
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this->_max_bytes=gauss1.row_bytes()+sp_lj.row_bytes();
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return 0;
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}
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template <class numtyp, class acctyp>
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void GaussT::clear() {
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if (!_allocated)
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return;
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_allocated=false;
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gauss1.clear();
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sp_lj.clear();
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this->clear_atomic();
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}
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template <class numtyp, class acctyp>
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double GaussT::host_memory_usage() const {
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return this->host_memory_usage_atomic()+sizeof(Gauss<numtyp,acctyp>);
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}
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// ---------------------------------------------------------------------------
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// Calculate energies, forces, and torques
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// ---------------------------------------------------------------------------
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template <class numtyp, class acctyp>
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void GaussT::loop(const bool _eflag, const bool _vflag) {
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// Compute the block size and grid size to keep all cores busy
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const int BX=this->block_size();
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int eflag, vflag;
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if (_eflag)
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eflag=1;
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else
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eflag=0;
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if (_vflag)
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vflag=1;
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else
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vflag=0;
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int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
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(BX/this->_threads_per_atom)));
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int ainum=this->ans->inum();
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int nbor_pitch=this->nbor->nbor_pitch();
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this->time_pair.start();
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if (shared_types) {
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this->k_pair_fast.set_size(GX,BX);
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this->k_pair_fast.run(&this->atom->x, &gauss1, &sp_lj,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&this->ans->force, &this->ans->engv, &eflag, &vflag,
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&ainum, &nbor_pitch, &this->_threads_per_atom);
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} else {
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this->k_pair.set_size(GX,BX);
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this->k_pair.run(&this->atom->x, &gauss1, &_lj_types, &sp_lj,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&this->ans->force, &this->ans->engv, &eflag, &vflag,
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&ainum, &nbor_pitch, &this->_threads_per_atom);
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}
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this->time_pair.stop();
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}
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template class Gauss<PRECISION,ACC_PRECISION>;
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