forked from lijiext/lammps
151 lines
5.1 KiB
C++
151 lines
5.1 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing authors: Mike Brown (ORNL), brownw@ornl.gov
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------------------------------------------------------------------------- */
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#ifdef USE_OPENCL
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#include "lj_cut_gpu_cl.h"
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#else
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#include "lj_cut_gpu_ptx.h"
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#endif
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#include "lj_cut_gpu_memory.h"
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#include <cassert>
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#define LJL_GPU_MemoryT LJL_GPU_Memory<numtyp, acctyp>
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extern PairGPUDevice<PRECISION,ACC_PRECISION> pair_gpu_device;
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template <class numtyp, class acctyp>
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LJL_GPU_MemoryT::LJL_GPU_Memory() : AtomicGPUMemory<numtyp,acctyp>(), _allocated(false) {
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}
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template <class numtyp, class acctyp>
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LJL_GPU_MemoryT::~LJL_GPU_Memory() {
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clear();
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}
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template <class numtyp, class acctyp>
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int LJL_GPU_MemoryT::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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bool LJL_GPU_MemoryT::init(const int ntypes,
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double **host_cutsq, double **host_lj1,
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double **host_lj2, double **host_lj3,
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double **host_lj4, 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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this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
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_screen,lj_cut_gpu_kernel);
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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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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_OPTIMIZED);
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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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lj1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
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this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2,
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host_cutsq);
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lj3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
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this->atom->type_pack4(ntypes,lj_types,lj3,host_write,host_lj3,host_lj4,
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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=lj1.row_bytes()+lj3.row_bytes()+sp_lj.row_bytes();
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return true;
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}
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template <class numtyp, class acctyp>
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void LJL_GPU_MemoryT::clear() {
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if (!_allocated)
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return;
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_allocated=false;
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lj1.clear();
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lj3.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 LJL_GPU_MemoryT::host_memory_usage() const {
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return this->host_memory_usage_atomic()+sizeof(LJL_GPU_Memory<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 LJL_GPU_MemoryT::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->atom->inum())/BX));
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int ainum=this->atom->inum();
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int anall=this->atom->nall();
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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->dev_x.begin(), &lj1.begin(),
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&lj3.begin(), &sp_lj.begin(),
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&this->nbor->dev_nbor.begin(),
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&this->atom->dev_ans.begin(),
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&this->atom->dev_engv.begin(), &eflag, &vflag,
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&ainum, &anall, &nbor_pitch);
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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->dev_x.begin(), &lj1.begin(), &lj3.begin(),
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&_lj_types, &sp_lj.begin(), &this->nbor->dev_nbor.begin(),
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&this->atom->dev_ans.begin(),
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&this->atom->dev_engv.begin(), &eflag, &vflag, &ainum,
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&anall, &nbor_pitch);
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}
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this->time_pair.stop();
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}
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template class LJL_GPU_Memory<PRECISION,ACC_PRECISION>;
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