Added the GPU version of sph/heatconduction
This commit is contained in:
Trung Nguyen
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lib/gpu/lal_sph_heatconduction.cpp
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222
lib/gpu/lal_sph_heatconduction.cpp
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/***************************************************************************
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sph_heatconduction.cpp
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-------------------
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Trung Nguyen (U Chicago)
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Class for acceleration of the sph_heatconduction pair style.
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__________________________________________________________________________
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This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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__________________________________________________________________________
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begin : September 2023
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email : ndactrung@gmail.com
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***************************************************************************/
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#if defined(USE_OPENCL)
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#include "sph_heatconduction_cl.h"
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#elif defined(USE_CUDART)
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const char *sph_heatconduction=0;
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#else
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#include "sph_heatconduction_cubin.h"
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#endif
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#include "lal_sph_heatconduction.h"
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#include <cassert>
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namespace LAMMPS_AL {
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#define SPHHeatConductionT SPHHeatConduction<numtyp, acctyp>
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extern Device<PRECISION,ACC_PRECISION> device;
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template <class numtyp, class acctyp>
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SPHHeatConductionT::SPHHeatConduction() : BaseSPH<numtyp,acctyp>(), _allocated(false) {
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_max_dE_size = 0;
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}
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template <class numtyp, class acctyp>
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SPHHeatConductionT::~SPHHeatConduction() {
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clear();
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}
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template <class numtyp, class acctyp>
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int SPHHeatConductionT::bytes_per_atom(const int max_nbors) const {
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return this->bytes_per_atom_atomic(max_nbors);
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}
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template <class numtyp, class acctyp>
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int SPHHeatConductionT::init(const int ntypes,
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double **host_cutsq, double **host_cut,
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double **host_alpha, double* host_mass,
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const int dimension, double *host_special_lj,
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const int nlocal, const int nall,
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const int max_nbors, const int maxspecial,
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const double cell_size,
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const double gpu_split, FILE *_screen) {
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const int max_shared_types=this->device->max_shared_types();
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int onetype=0;
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#ifdef USE_OPENCL
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if (maxspecial==0)
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for (int i=1; i<ntypes; i++)
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for (int j=i; j<ntypes; j++)
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if (host_cutsq[i][j]>0) {
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if (onetype>0)
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onetype=-1;
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else if (onetype==0)
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onetype=i*max_shared_types+j;
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}
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if (onetype<0) onetype=0;
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#endif
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int success;
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int extra_fields = 4; // round up to accomodate quadruples of numtyp values
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// rho, esph
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success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
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gpu_split,_screen,sph_heatconduction,"k_sph_heatconduction",
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onetype,extra_fields);
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if (success!=0)
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return success;
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// If atom type constants fit in shared memory use fast kernel
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int lj_types=ntypes;
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shared_types=false;
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if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
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lj_types=max_shared_types;
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shared_types=true;
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}
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_lj_types=lj_types;
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// Allocate a host write buffer for data initialization
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UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device),
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UCL_WRITE_ONLY);
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for (int i=0; i<lj_types*lj_types; i++)
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host_write[i]=0.0;
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coeff.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
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this->atom->type_pack4(ntypes,lj_types,coeff,host_write,host_alpha,
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host_cut, host_cutsq);
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UCL_H_Vec<numtyp> dview_mass(ntypes, *(this->ucl_device), UCL_WRITE_ONLY);
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for (int i = 0; i < ntypes; i++)
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dview_mass[i] = host_mass[i];
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mass.alloc(ntypes,*(this->ucl_device), UCL_READ_ONLY);
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ucl_copy(mass,dview_mass,false);
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UCL_H_Vec<double> dview;
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sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
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dview.view(host_special_lj,4,*(this->ucl_device));
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ucl_copy(sp_lj,dview,false);
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// allocate per-atom array Q
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int ef_nall=nall;
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if (ef_nall==0)
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ef_nall=2000;
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_max_dE_size=static_cast<int>(static_cast<double>(ef_nall)*1.10);
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dE.alloc(_max_dE_size,*(this->ucl_device),UCL_READ_WRITE,UCL_READ_WRITE);
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_dimension = dimension;
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_allocated=true;
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this->_max_bytes=coeff.row_bytes()+dE.row_bytes()+sp_lj.row_bytes();
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return 0;
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}
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template <class numtyp, class acctyp>
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void SPHHeatConductionT::clear() {
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if (!_allocated)
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return;
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_allocated=false;
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coeff.clear();
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mass.clear();
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dE.clear();
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sp_lj.clear();
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this->clear_atomic();
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}
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template <class numtyp, class acctyp>
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double SPHHeatConductionT::host_memory_usage() const {
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return this->host_memory_usage_atomic()+sizeof(SPHHeatConduction<numtyp,acctyp>);
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}
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template <class numtyp, class acctyp>
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void SPHHeatConductionT::update_dE(void **dE_ptr) {
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*dE_ptr=dE.host.begin();
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dE.update_host(_max_dE_size,false);
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}
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// ---------------------------------------------------------------------------
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// Calculate energies, forces, and torques
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// ---------------------------------------------------------------------------
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template <class numtyp, class acctyp>
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int SPHHeatConductionT::loop(const int eflag, const int vflag) {
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int nall = this->atom->nall();
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// Resize dE array if necessary
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if (nall > _max_dE_size) {
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_max_dE_size=static_cast<int>(static_cast<double>(nall)*1.10);
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dE.resize(_max_dE_size);
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}
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// signal that we need to transfer extra data from the host
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this->atom->extra_data_unavail();
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numtyp4 *pextra=reinterpret_cast<numtyp4*>(&(this->atom->extra[0]));
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int n = 0;
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int nstride = 1;
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for (int i = 0; i < nall; i++) {
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int idx = n+i*nstride;
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numtyp4 v;
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v.x = rho[i];
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v.y = esph[i];
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v.z = 0;
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v.w = 0;
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pextra[idx] = v;
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}
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this->atom->add_extra_data();
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// Compute the block size and grid size to keep all cores busy
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const int BX=this->block_size();
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int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
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(BX/this->_threads_per_atom)));
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int ainum=this->ans->inum();
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int nbor_pitch=this->nbor->nbor_pitch();
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this->time_pair.start();
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if (shared_types) {
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this->k_pair_sel->set_size(GX,BX);
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this->k_pair_sel->run(&this->atom->x, &this->atom->extra, &coeff, &mass, &sp_lj,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&this->ans->force, &this->ans->engv, &dE, &eflag, &vflag,
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&ainum, &nbor_pitch, &this->atom->v, &_dimension, &this->_threads_per_atom);
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} else {
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this->k_pair.set_size(GX,BX);
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this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &mass,
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&_lj_types, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&this->ans->force, &this->ans->engv, &dE, &eflag, &vflag,
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&ainum, &nbor_pitch, &this->atom->v, &_dimension, &this->_threads_per_atom);
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}
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this->time_pair.stop();
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return GX;
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}
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// ---------------------------------------------------------------------------
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// Get the extra data pointers from host
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// ---------------------------------------------------------------------------
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template <class numtyp, class acctyp>
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void SPHHeatConductionT::get_extra_data(double *host_rho, double *host_esph) {
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rho = host_rho;
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esph = host_esph;
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}
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template class SPHHeatConduction<PRECISION,ACC_PRECISION>;
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}
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