/*************************************************************************** base_atomic.cpp ------------------- W. Michael Brown (ORNL) Base class for pair styles with per-particle data for position and type __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ begin : email : brownw@ornl.gov ***************************************************************************/ #include "lal_base_atomic.h" namespace LAMMPS_AL { #define BaseAtomicT BaseAtomic extern Device global_device; template BaseAtomicT::BaseAtomic() : _compiled(false), _onetype(0), _max_bytes(0) { device=&global_device; ans=new Answer(); nbor=new Neighbor(); pair_program=nullptr; ucl_device=nullptr; #if defined(LAL_OCL_EV_JIT) pair_program_noev=nullptr; #endif } template BaseAtomicT::~BaseAtomic() { delete ans; delete nbor; k_pair_fast.clear(); k_pair.clear(); if (pair_program) delete pair_program; #if defined(LAL_OCL_EV_JIT) k_pair_noev.clear(); if (pair_program_noev) delete pair_program_noev; #endif } template int BaseAtomicT::bytes_per_atom_atomic(const int max_nbors) const { return device->atom.bytes_per_atom()+ans->bytes_per_atom()+ nbor->bytes_per_atom(max_nbors); } template int BaseAtomicT::init_atomic(const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *_screen, const void *pair_program, const char *k_name, const int onetype) { screen=_screen; int gpu_nbor=0; if (device->gpu_mode()==Device::GPU_NEIGH) gpu_nbor=1; else if (device->gpu_mode()==Device::GPU_HYB_NEIGH) gpu_nbor=2; int _gpu_host=0; int host_nlocal=hd_balancer.first_host_count(nlocal,gpu_split,gpu_nbor); if (host_nlocal>0) _gpu_host=1; _threads_per_atom=device->threads_per_atom(); bool charge = false; bool rot = false; int success=device->init(*ans,charge,rot,nlocal,nall,maxspecial); if (success!=0) return success; if (ucl_device!=device->gpu) _compiled=false; ucl_device=device->gpu; atom=&device->atom; _block_size=device->pair_block_size(); compile_kernels(*ucl_device,pair_program,k_name,onetype); if (_threads_per_atom>1 && gpu_nbor==0) { nbor->packing(true); _nbor_data=&(nbor->dev_packed); } else _nbor_data=&(nbor->dev_nbor); success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, max_nbors,cell_size,false,_threads_per_atom); if (success!=0) return success; // Initialize host-device load balancer hd_balancer.init(device,gpu_nbor,gpu_split); // Initialize timers for the selected GPU time_pair.init(*ucl_device); time_pair.zero(); pos_tex.bind_float(atom->x,4); _max_an_bytes=ans->gpu_bytes()+nbor->gpu_bytes(); return 0; } template void BaseAtomicT::estimate_gpu_overhead(const int add_kernels) { device->estimate_gpu_overhead(1+add_kernels,_gpu_overhead,_driver_overhead); } template void BaseAtomicT::clear_atomic() { // Output any timing information acc_timers(); double avg_split=hd_balancer.all_avg_split(); _gpu_overhead*=hd_balancer.timestep(); _driver_overhead*=hd_balancer.timestep(); device->output_times(time_pair,*ans,*nbor,avg_split,_max_bytes+_max_an_bytes, _gpu_overhead,_driver_overhead,_threads_per_atom,screen); time_pair.clear(); hd_balancer.clear(); nbor->clear(); ans->clear(); } // --------------------------------------------------------------------------- // Copy neighbor list from host // --------------------------------------------------------------------------- template int * BaseAtomicT::reset_nbors(const int nall, const int inum, int *ilist, int *numj, int **firstneigh, bool &success) { success=true; int mn=nbor->max_nbor_loop(inum,numj,ilist); resize_atom(inum,nall,success); resize_local(inum,mn,success); if (!success) return nullptr; nbor->get_host(inum,ilist,numj,firstneigh,block_size()); double bytes=ans->gpu_bytes()+nbor->gpu_bytes(); if (bytes>_max_an_bytes) _max_an_bytes=bytes; return ilist; } // --------------------------------------------------------------------------- // Build neighbor list on device // --------------------------------------------------------------------------- template inline void BaseAtomicT::build_nbor_list(const int inum, const int host_inum, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, bool &success) { success=true; resize_atom(inum,nall,success); resize_local(inum,host_inum,nbor->max_nbors(),success); if (!success) return; atom->cast_copy_x(host_x,host_type); int mn; nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag, nspecial, special, success, mn, ans->error_flag); double bytes=ans->gpu_bytes()+nbor->gpu_bytes(); if (bytes>_max_an_bytes) _max_an_bytes=bytes; } // --------------------------------------------------------------------------- // Copy nbor list from host if necessary and then calculate forces, virials,.. // --------------------------------------------------------------------------- template void BaseAtomicT::compute(const int f_ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag_in, const bool vflag_in, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success) { acc_timers(); int eflag, vflag; if (eatom) eflag=2; else if (eflag_in) eflag=1; else eflag=0; if (vatom) vflag=2; else if (vflag_in) vflag=1; else vflag=0; #ifdef LAL_NO_BLOCK_REDUCE if (eflag) eflag=2; if (vflag) vflag=2; #endif set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; // Make sure textures are correct if realloc by a different hybrid style resize_atom(0,nall,success); zero_timers(); return; } int ago=hd_balancer.ago_first(f_ago); int inum=hd_balancer.balance(ago,inum_full,cpu_time); ans->inum(inum); host_start=inum; if (ago==0) { reset_nbors(nall, inum, ilist, numj, firstneigh, success); if (!success) return; } atom->cast_x_data(host_x,host_type); hd_balancer.start_timer(); atom->add_x_data(host_x,host_type); const int red_blocks=loop(eflag,vflag); ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks); device->add_ans_object(ans); hd_balancer.stop_timer(); } // --------------------------------------------------------------------------- // Reneighbor on GPU if necessary and then compute forces, virials, energies // --------------------------------------------------------------------------- template int **BaseAtomicT::compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag_in, const bool vflag_in, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success) { acc_timers(); int eflag, vflag; if (eatom) eflag=2; else if (eflag_in) eflag=1; else eflag=0; if (vatom) vflag=2; else if (vflag_in) vflag=1; else vflag=0; #ifdef LAL_NO_BLOCK_REDUCE if (eflag) eflag=2; if (vflag) vflag=2; #endif set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; // Make sure textures are correct if realloc by a different hybrid style resize_atom(0,nall,success); zero_timers(); return nullptr; } hd_balancer.balance(cpu_time); int inum=hd_balancer.get_gpu_count(ago,inum_full); ans->inum(inum); host_start=inum; // Build neighbor list on GPU if necessary if (ago==0) { build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, sublo, subhi, tag, nspecial, special, success); if (!success) return nullptr; hd_balancer.start_timer(); } else { atom->cast_x_data(host_x,host_type); hd_balancer.start_timer(); atom->add_x_data(host_x,host_type); } *ilist=nbor->host_ilist.begin(); *jnum=nbor->host_acc.begin(); const int red_blocks=loop(eflag,vflag); ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks); device->add_ans_object(ans); hd_balancer.stop_timer(); return nbor->host_jlist.begin()-host_start; } template double BaseAtomicT::host_memory_usage_atomic() const { return device->atom.host_memory_usage()+nbor->host_memory_usage()+ 4*sizeof(numtyp)+sizeof(BaseAtomic); } template void BaseAtomicT::compile_kernels(UCL_Device &dev, const void *pair_str, const char *kname, const int onetype) { if (_compiled && _onetype==onetype) return; _onetype=onetype; std::string s_fast=std::string(kname)+"_fast"; if (pair_program) delete pair_program; pair_program=new UCL_Program(dev); std::string oclstring = device->compile_string()+" -DEVFLAG=1"; if (_onetype) oclstring+=" -DONETYPE="+device->toa(_onetype); pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen); k_pair_fast.set_function(*pair_program,s_fast.c_str()); k_pair.set_function(*pair_program,kname); pos_tex.get_texture(*pair_program,"pos_tex"); #if defined(LAL_OCL_EV_JIT) oclstring = device->compile_string()+" -DEVFLAG=0"; if (_onetype) oclstring+=" -DONETYPE="+device->toa(_onetype); if (pair_program_noev) delete pair_program_noev; pair_program_noev=new UCL_Program(dev); pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen); k_pair_noev.set_function(*pair_program_noev,s_fast.c_str()); #else k_pair_sel = &k_pair_fast; #endif _compiled=true; #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)) if (dev.has_subgroup_support()) { size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size); #if defined(LAL_OCL_EV_JIT) mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size)); #endif if (_threads_per_atom > mx_subgroup_sz) _threads_per_atom = mx_subgroup_sz; device->set_simd_size(mx_subgroup_sz); } #endif } template class BaseAtomic; }