git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7281 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2011-12-02 16:02:36 +00:00
parent 00dc2b891f
commit 7837edd51f
118 changed files with 47017 additions and 0 deletions
--- a/lib/gpu/lal_lj_expand.cpp
+++ b/lib/gpu/lal_lj_expand.cpp
@ -0,0 +1,154 @@
+/***************************************************************************
+                                lj_expand.cpp
+                             -------------------
+                            Inderaj Bains (NVIDIA)
+
+  Class for acceleration of the lj/expand pair style.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                : 
+    email                : ibains@nvidia.com
+ ***************************************************************************/
+
+#ifdef USE_OPENCL
+#include "lj_expand_cl.h"
+#else
+#include "lj_expand_ptx.h"
+#endif
+
+#include "lal_lj_expand.h"
+#include <cassert>
+using namespace LAMMPS_AL;
+#define LJExpandT LJExpand<numtyp, acctyp>
+
+extern Device<PRECISION,ACC_PRECISION> device;
+
+template <class numtyp, class acctyp>
+LJExpandT::LJExpand() : BaseAtomic<numtyp,acctyp>(), _allocated(false) {
+}
+
+template <class numtyp, class acctyp>
+LJExpandT::~LJExpand() {
+  clear();
+}
+ 
+template <class numtyp, class acctyp>
+int LJExpandT::bytes_per_atom(const int max_nbors) const {
+  return this->bytes_per_atom_atomic(max_nbors);
+}
+
+template <class numtyp, class acctyp>
+int LJExpandT::init(const int ntypes, double **host_cutsq,
+                          double **host_lj1, double **host_lj2,
+                          double **host_lj3, double **host_lj4,
+                          double **host_offset, double **host_shift,
+                          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_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
+                            _screen,lj_expand);
+  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 data initialization
+  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;
+
+  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, host_shift);
+
+  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);
+
+  UCL_H_Vec<double> dview;
+  sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
+  dview.view(host_special_lj,4,*(this->ucl_device));
+  ucl_copy(sp_lj,dview,false);
+
+  _allocated=true;
+  this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+sp_lj.row_bytes();
+  return 0;
+}
+
+template <class numtyp, class acctyp>
+void LJExpandT::clear() {
+  if (!_allocated)
+    return;
+  _allocated=false;
+
+  lj1.clear();
+  lj3.clear();
+  sp_lj.clear();
+  this->clear_atomic();
+}
+
+template <class numtyp, class acctyp>
+double LJExpandT::host_memory_usage() const {
+  return this->host_memory_usage_atomic()+sizeof(LJExpand<numtyp,acctyp>);
+}
+
+// ---------------------------------------------------------------------------
+// Calculate energies, forces, and torques
+// ---------------------------------------------------------------------------
+template <class numtyp, class acctyp>
+void LJExpandT::loop(const bool _eflag, const bool _vflag) {
+  // Compute the block size and grid size to keep all cores busy
+  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=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                               (BX/this->_threads_per_atom)));
+
+  int ainum=this->ans->inum();
+  int nbor_pitch=this->nbor->nbor_pitch();
+  this->time_pair.start();
+  if (shared_types) {
+    this->k_pair_fast.set_size(GX,BX);
+    this->k_pair_fast.run(&this->atom->dev_x.begin(), &lj1.begin(),
+                          &lj3.begin(), &sp_lj.begin(),
+                          &this->nbor->dev_nbor.begin(),
+                          &this->_nbor_data->begin(),
+                          &this->ans->dev_ans.begin(),
+                          &this->ans->dev_engv.begin(), &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom);
+  } else {
+    this->k_pair.set_size(GX,BX);
+    this->k_pair.run(&this->atom->dev_x.begin(), &lj1.begin(), &lj3.begin(),
+                     &_lj_types, &sp_lj.begin(), &this->nbor->dev_nbor.begin(),
+                     &this->_nbor_data->begin(), &this->ans->dev_ans.begin(),
+                     &this->ans->dev_engv.begin(), &eflag, &vflag, &ainum,
+                     &nbor_pitch, &this->_threads_per_atom);
+  }
+  this->time_pair.stop();
+}
+
+template class LJExpand<PRECISION,ACC_PRECISION>;