git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8694 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2012-08-21 13:59:15 +00:00
parent 31551d81fd
commit 647ea4c29f
49 changed files with 8851 additions and 0 deletions
--- a/lib/gpu/lal_coul_dsf.cpp
+++ b/lib/gpu/lal_coul_dsf.cpp
@ -0,0 +1,153 @@
+/***************************************************************************
+                                  coul_dsf.cpp
+                             -------------------
+                            Trung Dac Nguyen (ORNL)
+
+  Class for acceleration of the coul/dsf pair style.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                : 8/15/2012
+    email                : nguyentdw@ornl.gov
+ ***************************************************************************/
+
+#if defined(USE_OPENCL)
+#include "coul_dsf_cl.h"
+#elif defined(USE_CUDART)
+const char *coul_dsf=0;
+#else
+#include "coul_dsf_cubin.h"
+#endif
+
+#include "lal_coul_dsf.h"
+#include <cassert>
+using namespace LAMMPS_AL;
+#define CoulDSFT CoulDSF<numtyp, acctyp>
+
+extern Device<PRECISION,ACC_PRECISION> device;
+
+template <class numtyp, class acctyp>
+CoulDSFT::CoulDSF() : BaseCharge<numtyp,acctyp>(),
+                                    _allocated(false) {
+}
+
+template <class numtyp, class acctyp>
+CoulDSFT::~CoulDSF() {
+  clear();
+}
+ 
+template <class numtyp, class acctyp>
+int CoulDSFT::bytes_per_atom(const int max_nbors) const {
+  return this->bytes_per_atom_atomic(max_nbors);
+}
+
+template <class numtyp, class acctyp>
+int CoulDSFT::init(const int ntypes, const int nlocal, const int nall, 
+                   const int max_nbors, const int maxspecial, 
+                   const double cell_size, const double gpu_split, FILE *_screen,
+                   const double host_cut_coulsq, double *host_special_coul,
+                   const double qqrd2e, const double e_shift, const double f_shift, 
+                   const double alpha) {
+  int success;
+  success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
+                            _screen,coul_dsf,"k_coul_dsf");
+  if (success!=0)
+    return success;
+
+  _cut_coulsq=host_cut_coulsq;
+  _e_shift=e_shift;
+  _f_shift=f_shift;
+  _alpha=alpha;
+
+  // 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;
+
+  sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
+  for (int i=0; i<4; i++) {
+    host_write[i]=host_special_coul[i];
+  }
+  ucl_copy(sp_lj,host_write,4,false);
+
+  _qqrd2e=qqrd2e;
+
+  _allocated=true;
+  this->_max_bytes=sp_lj.row_bytes();
+  return 0;
+}
+
+template <class numtyp, class acctyp>
+void CoulDSFT::clear() {
+  if (!_allocated)
+    return;
+  _allocated=false;
+
+  sp_lj.clear();
+  this->clear_atomic();
+}
+
+template <class numtyp, class acctyp>
+double CoulDSFT::host_memory_usage() const {
+  return this->host_memory_usage_atomic()+sizeof(CoulDSF<numtyp,acctyp>);
+}
+
+// ---------------------------------------------------------------------------
+// Calculate energies, forces, and torques
+// ---------------------------------------------------------------------------
+template <class numtyp, class acctyp>
+void CoulDSFT::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->x, &sp_lj,
+                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+                          &this->ans->force, &this->ans->engv, &eflag, 
+                          &vflag, &ainum, &nbor_pitch, &this->atom->q,
+                          &_cut_coulsq, &_qqrd2e, &_e_shift, &_f_shift, &_alpha,
+                          &this->_threads_per_atom);
+  } else {
+    this->k_pair.set_size(GX,BX);
+    this->k_pair.run(&this->atom->x, &_lj_types, &sp_lj, 
+                     &this->nbor->dev_nbor, &this->_nbor_data->begin(), 
+                     &this->ans->force, &this->ans->engv, 
+                     &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q,
+                     &_cut_coulsq, &_qqrd2e, &_e_shift, &_f_shift, &_alpha,
+                     &this->_threads_per_atom);
+  }
+  this->time_pair.stop();
+}
+
+template class CoulDSF<PRECISION,ACC_PRECISION>;