/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Contributing authors: Mike Brown (ORNL), brownw@ornl.gov ------------------------------------------------------------------------- */ #ifdef USE_OPENCL #include "cmm_cut_gpu_cl.h" #else #include "cmm_cut_gpu_ptx.h" #endif #include "cmm_cut_gpu_memory.h" #include #define CMM_GPU_MemoryT CMM_GPU_Memory extern PairGPUDevice pair_gpu_device; template CMM_GPU_MemoryT::CMM_GPU_Memory() : AtomicGPUMemory(), _allocated(false) { } template CMM_GPU_MemoryT::~CMM_GPU_Memory() { clear(); } template int CMM_GPU_MemoryT::bytes_per_atom(const int max_nbors) const { return this->bytes_per_atom_atomic(max_nbors); } template bool CMM_GPU_MemoryT::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) { this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, _screen,cmm_cut_gpu_kernel); // If atom type constants fit in shared memory use fast kernel int cmm_types=ntypes; shared_types=false; if (cmm_types<=MAX_SHARED_TYPES && this->_block_size>=MAX_SHARED_TYPES) { cmm_types=MAX_SHARED_TYPES; shared_types=true; } _cmm_types=cmm_types; // Allocate a host write buffer for data initialization UCL_H_Vec host_write(cmm_types*cmm_types*32,*(this->ucl_device), UCL_WRITE_OPTIMIZED); for (int i=0; iucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,cmm_types,lj1,host_write,host_cutsq, host_cg_type,host_lj1,host_lj2); lj3.alloc(cmm_types*cmm_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,cmm_types,lj3,host_write,host_lj3,host_lj4, host_offset); UCL_H_Vec 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 true; } template void CMM_GPU_MemoryT::clear() { if (!_allocated) return; _allocated=false; lj1.clear(); lj3.clear(); sp_lj.clear(); this->clear_atomic(); } template double CMM_GPU_MemoryT::host_memory_usage() const { return this->host_memory_usage_atomic()+sizeof(CMM_GPU_Memory); } // --------------------------------------------------------------------------- // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template void CMM_GPU_MemoryT::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(ceil(static_cast(this->atom->inum())/BX)); int ainum=this->atom->inum(); int anall=this->atom->nall(); 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->atom->dev_ans.begin(), &this->atom->dev_engv.begin(), &eflag, &vflag, &ainum, &anall, &nbor_pitch); } else { this->k_pair.set_size(GX,BX); this->k_pair.run(&this->atom->dev_x.begin(), &lj1.begin(), &lj3.begin(), &_cmm_types, &sp_lj.begin(), &this->nbor->dev_nbor.begin(), &this->atom->dev_ans.begin(), &this->atom->dev_engv.begin(), &eflag, &vflag, &ainum, &anall, &nbor_pitch); } this->time_pair.stop(); } template class CMM_GPU_Memory;