changed names of files, and added a lj12-5 function type.

lib/gpu/lal_lj_spica.cpp

@@ -0,0 +1,145 @@
+/***************************************************************************
+                                 lj_spica.cpp
+                             -------------------
+                            W. Michael Brown (ORNL)
+
+  Class for acceleration of the lj/spica/cut pair style
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                :
+    email                : brownw@ornl.gov
+ ***************************************************************************/
+
+#if defined(USE_OPENCL)
+#include "lj_spica_cl.h"
+#elif defined(USE_CUDART)
+const char *lj_spica=0;
+#else
+#include "lj_spica_cubin.h"
+#endif
+
+#include "lal_lj_spica.h"
+#include <cassert>
+namespace LAMMPS_AL {
+#define CGCMMT CGCMM<numtyp, acctyp>
+
+extern Device<PRECISION,ACC_PRECISION> device;
+
+template <class numtyp, class acctyp>
+CGCMMT::CGCMM() : BaseAtomic<numtyp,acctyp>(), _allocated(false) {
+}
+
+template <class numtyp, class acctyp>
+CGCMMT::~CGCMM() {
+  clear();
+}
+
+template <class numtyp, class acctyp>
+int CGCMMT::bytes_per_atom(const int max_nbors) const {
+  return this->bytes_per_atom_atomic(max_nbors);
+}
+
+template <class numtyp, class acctyp>
+int CGCMMT::init(const int ntypes, double **host_cutsq,
+                          int **host_cg_type, 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) {
+  int success;
+  success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
+                            _screen,lj_spica,"k_lj_spica");
+  if (success!=0)
+    return success;
+
+  // If atom type constants fit in shared memory use fast kernel
+  int spica_types=ntypes;
+  shared_types=false;
+  int max_shared_types=this->device->max_shared_types();
+  if (spica_types<=max_shared_types && this->_block_size>=max_shared_types) {
+    spica_types=max_shared_types;
+    shared_types=true;
+  }
+  _spica_types=spica_types;
+
+  // Allocate a host write buffer for data initialization
+  UCL_H_Vec<numtyp> host_write(spica_types*spica_types*32,*(this->ucl_device),
+                               UCL_WRITE_ONLY);
+
+  for (int i=0; i<spica_types*spica_types; i++)
+    host_write[i]=0.0;
+
+  lj1.alloc(spica_types*spica_types,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack4(ntypes,spica_types,lj1,host_write,host_cutsq,
+                         host_cg_type,host_lj1,host_lj2);
+
+  lj3.alloc(spica_types*spica_types,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack4(ntypes,spica_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 CGCMMT::clear() {
+  if (!_allocated)
+    return;
+  _allocated=false;
+
+  lj1.clear();
+  lj3.clear();
+  sp_lj.clear();
+  this->clear_atomic();
+}
+
+template <class numtyp, class acctyp>
+double CGCMMT::host_memory_usage() const {
+  return this->host_memory_usage_atomic()+sizeof(CGCMM<numtyp,acctyp>);
+}
+
+// ---------------------------------------------------------------------------
+// Calculate energies, forces, and torques
+// ---------------------------------------------------------------------------
+template <class numtyp, class acctyp>
+int CGCMMT::loop(const int eflag, const int vflag) {
+  // Compute the block size and grid size to keep all cores busy
+  const int BX=this->block_size();
+  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_sel->set_size(GX,BX);
+    this->k_pair_sel->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->_threads_per_atom);
+  } else {
+    this->k_pair.set_size(GX,BX);
+    this->k_pair.run(&this->atom->x, &lj1, &lj3,
+                     &_spica_types, &sp_lj, &this->nbor->dev_nbor,
+                     &this->_nbor_data->begin(), &this->ans->force,
+                     &this->ans->engv, &eflag, &vflag, &ainum,
+                     &nbor_pitch, &this->_threads_per_atom);
+  }
+  this->time_pair.stop();
+  return GX;
+}
+
+template class CGCMM<PRECISION,ACC_PRECISION>;
+}