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

lib/gpu/lal_dipole_lj.cpp

@@ -0,0 +1,170 @@
+/***************************************************************************
+                                 dipole_lj.cpp
+                             -------------------
+                            Trung Dac Nguyen (ORNL)
+
+  Class for acceleration of the dipole/cut pair style.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                : 
+    email                : nguyentd@ornl.gov
+ ***************************************************************************/
+
+#ifdef USE_OPENCL
+#include "dipole_lj_cl.h"
+#elif defined(USE_CUDART)
+const char *dipole_lj=0;
+#else
+#include "dipole_lj_cubin.h"
+#endif
+
+#include "lal_dipole_lj.h"
+#include <cassert>
+using namespace LAMMPS_AL;
+#define DipoleLJT DipoleLJ<numtyp, acctyp>
+
+extern Device<PRECISION,ACC_PRECISION> device;
+
+template <class numtyp, class acctyp>
+DipoleLJT::DipoleLJ() : BaseDipole<numtyp,acctyp>(),
+                                    _allocated(false) {
+}
+
+template <class numtyp, class acctyp>
+DipoleLJT::~DipoleLJ() {
+  clear();
+}
+ 
+template <class numtyp, class acctyp>
+int DipoleLJT::bytes_per_atom(const int max_nbors) const {
+  return this->bytes_per_atom_atomic(max_nbors);
+}
+
+template <class numtyp, class acctyp>
+int DipoleLJT::init(const int ntypes,
+                    double **host_cutsq, double **host_lj1, 
+                    double **host_lj2, double **host_lj3, 
+                    double **host_lj4, double **host_offset,
+                    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,
+                    double **host_cut_ljsq, double **host_cut_coulsq,
+                    double *host_special_coul, const double qqrd2e) {
+  int success;
+  success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
+                            _screen,dipole_lj,"k_dipole_lj");
+  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_cut_ljsq, host_cut_coulsq);
+
+  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);
+
+  cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack1(ntypes,lj_types,cutsq,host_write,host_cutsq);
+
+  sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY);
+  for (int i=0; i<4; i++) {
+    host_write[i]=host_special_lj[i];
+    host_write[i+4]=host_special_coul[i];
+  }
+  ucl_copy(sp_lj,host_write,8,false);
+
+  _qqrd2e=qqrd2e;
+
+  _allocated=true;
+  this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+cutsq.row_bytes()+
+                   sp_lj.row_bytes();
+  return 0;
+}
+
+template <class numtyp, class acctyp>
+void DipoleLJT::clear() {
+  if (!_allocated)
+    return;
+  _allocated=false;
+
+  lj1.clear();
+  lj3.clear();
+  cutsq.clear();
+  sp_lj.clear();
+  this->clear_atomic();
+}
+
+template <class numtyp, class acctyp>
+double DipoleLJT::host_memory_usage() const {
+  return this->host_memory_usage_atomic()+sizeof(DipoleLJ<numtyp,acctyp>);
+}
+
+// ---------------------------------------------------------------------------
+// Calculate energies, forces, and torques
+// ---------------------------------------------------------------------------
+template <class numtyp, class acctyp>
+void DipoleLJT::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, &lj1, &lj3, &sp_lj,
+                          &this->nbor->dev_nbor,
+                          &this->_nbor_data->begin(),
+                          &this->ans->force, &this->ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->atom->q, 
+                          &this->atom->quat, &cutsq,
+                          &_qqrd2e, &this->_threads_per_atom);
+  } else {
+    this->k_pair.set_size(GX,BX);
+    this->k_pair.run(&this->atom->x, &lj1, &lj3,
+                     &_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, 
+                     &this->atom->quat, &cutsq, 
+                     &_qqrd2e, &this->_threads_per_atom);
+  }
+  this->time_pair.stop();
+}
+
+template class DipoleLJ<PRECISION,ACC_PRECISION>;