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Viewing changes to lib/gpu/lal_mie.cpp

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2013-11-20 22:41:36 UTC
  • mfrom: (1.2.2)
  • Revision ID: package-import@ubuntu.com-20131120224136-tzx7leh606fqnckm
Tags: 0~20131119.git7162cf0-1
* [e65b919] Imported Upstream version 0~20131119.git7162cf0
* [f7bddd4] Fix some problems, introduced by upstream recently.
* [3616dfc] Use wrap-and-sort script.
* [7e92030] Ignore quilt dir

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lib/gpu/lal_mie.cpp
 
1
/***************************************************************************
 
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                                   mie.cpp
 
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                             -------------------
 
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                            Trung Dac Nguyen (ORNL)
 
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  Class for acceleration of the mie 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 "mie_cl.h"
 
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#elif defined(USE_CUDART)
 
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const char *mie=0;
 
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#else
 
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#include "mie_cubin.h"
 
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#endif
 
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#include "lal_mie.h"
 
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#include <cassert>
 
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using namespace LAMMPS_AL;
 
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#define MieT Mie<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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MieT::Mie() : BaseAtomic<numtyp,acctyp>(), _allocated(false) {
 
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}
 
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template <class numtyp, class acctyp>
 
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MieT::~Mie() { 
 
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  clear();
 
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}
 
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template <class numtyp, class acctyp>
 
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int MieT::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 MieT::init(const int ntypes, double **host_cutsq, 
 
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               double **host_mie1, double **host_mie2,
 
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               double **host_mie3, double **host_mie4,
 
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               double **host_gamA, double **host_gamR,
 
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               double **host_offset, double *host_special_lj,
 
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               const int nlocal, 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,mie,"k_mie");
 
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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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  mie1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
 
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  this->atom->type_pack4(ntypes,lj_types,mie1,host_write,host_mie1,host_mie2,
 
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                                           host_gamA,host_gamR);
 
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  mie3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
 
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  this->atom->type_pack4(ntypes,lj_types,mie3,host_write,host_mie3,host_mie4,
 
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                                           host_offset,host_cutsq);
 
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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=mie1.row_bytes()+mie3.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 MieT::clear() {
 
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  if (!_allocated)
 
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    return;
 
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  _allocated=false;
 
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  mie1.clear();
 
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  mie3.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 MieT::host_memory_usage() const {
 
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  return this->host_memory_usage_atomic()+sizeof(Mie<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 MieT::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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133
  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, &mie1, &mie3, &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);
 
142
  } else {
 
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    this->k_pair.set_size(GX,BX);
 
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    this->k_pair.run(&this->atom->x, &mie1, &mie3, &_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);
 
148
  }
 
149
  this->time_pair.stop();
 
150
}
 
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template class Mie<PRECISION,ACC_PRECISION>;