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lib/gpu/lal_lj_coul_msm.cpp
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lib/gpu/lal_lj_coul_msm.cpp
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/***************************************************************************
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lj_coul_msm.cpp
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-------------------
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Trung Dac Nguyen (ORNL)
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Class for acceleration of the lj/cut/coul/msm 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 :
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email : brownw@ornl.gov
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***************************************************************************/
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#if defined(USE_OPENCL)
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#include "lj_coul_msm_cl.h"
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#elif defined(USE_CUDART)
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const char *lj_coul_msm=0;
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#else
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#include "lj_coul_msm_cubin.h"
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#endif
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#include "lal_lj_coul_msm.h"
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#include <cassert>
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using namespace LAMMPS_AL;
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#define LJCoulMSMT LJCoulMSM<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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LJCoulMSMT::LJCoulMSM() : BaseCharge<numtyp,acctyp>(),
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_allocated(false) {
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}
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template <class numtyp, class acctyp>
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LJCoulMSMT::~LJCoulMSM() {
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clear();
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}
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template <class numtyp, class acctyp>
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int LJCoulMSMT::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 LJCoulMSMT::init(const int ntypes,
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double **host_cutsq, double **host_lj1,
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double **host_lj2, double **host_lj3,
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double **host_lj4, double **host_gcons,
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double **host_dgcons, double **host_offset,
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double *host_special_lj, const int nlocal,
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const int nall, const int max_nbors,
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const int maxspecial, const double cell_size,
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const double gpu_split, FILE *_screen,
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double **host_cut_ljsq, const double host_cut_coulsq,
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double *host_special_coul, const int order,
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const double qqrd2e) {
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int success;
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success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
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_screen,lj_coul_msm,"k_lj_coul_msm");
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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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int max_shared_types=this->device->max_shared_types();
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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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lj1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
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this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2,
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host_cutsq, host_cut_ljsq);
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lj3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
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this->atom->type_pack4(ntypes,lj_types,lj3,host_write,host_lj3,host_lj4,
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host_offset);
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// pack gcons and dgcons
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int nrows, ncols;
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nrows = 7;
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ncols = 7;
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UCL_H_Vec<numtyp> dview_gcons(nrows*ncols,*(this->ucl_device),
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UCL_WRITE_ONLY);
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for (int ix=0; ix<nrows; ix++)
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for (int iy=0; iy<ncols; iy++)
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dview_gcons[ix*ncols+iy]=host_gcons[ix][iy];
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gcons.alloc(nrows*ncols,*(this->ucl_device),UCL_READ_ONLY);
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ucl_copy(gcons,dview_gcons,false);
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gcons_tex.get_texture(*(this->pair_program),"gcons_tex");
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gcons_tex.bind_float(gcons,1);
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nrows = 7;
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ncols = 6;
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UCL_H_Vec<numtyp> dview_dgcons(nrows*ncols,*(this->ucl_device),
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UCL_WRITE_ONLY);
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for (int ix=0; ix<nrows; ix++)
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for (int iy=0; iy<ncols; iy++)
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dview_dgcons[ix*ncols+iy]=host_dgcons[ix][iy];
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dgcons.alloc(nrows*ncols,*(this->ucl_device),UCL_READ_ONLY);
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ucl_copy(dgcons,dview_dgcons,false);
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dgcons_tex.get_texture(*(this->pair_program),"dgcons_tex");
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dgcons_tex.bind_float(dgcons,1);
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sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY);
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for (int i=0; i<4; i++) {
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host_write[i]=host_special_lj[i];
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host_write[i+4]=host_special_coul[i];
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}
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ucl_copy(sp_lj,host_write,8,false);
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_cut_coulsq=host_cut_coulsq;
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_qqrd2e=qqrd2e;
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_order=order;
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_allocated=true;
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this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+
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gcons.row_bytes()+dgcons.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 LJCoulMSMT::clear() {
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if (!_allocated)
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return;
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_allocated=false;
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lj1.clear();
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lj3.clear();
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gcons.clear();
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dgcons.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 LJCoulMSMT::host_memory_usage() const {
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return this->host_memory_usage_atomic()+sizeof(LJCoulMSM<numtyp,acctyp>);
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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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void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) {
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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 eflag, vflag;
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if (_eflag)
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eflag=1;
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else
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eflag=0;
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if (_vflag)
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vflag=1;
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else
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vflag=0;
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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_fast.set_size(GX,BX);
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this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &gcons, &dgcons, &sp_lj,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&this->ans->force, &this->ans->engv, &eflag,
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&vflag, &ainum, &nbor_pitch, &this->atom->q,
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&_cut_coulsq, &_qqrd2e, &_order,
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&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, &lj1, &lj3, &gcons, &dgcons,
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&_lj_types, &sp_lj, &this->nbor->dev_nbor,
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&this->_nbor_data->begin(), &this->ans->force,
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&this->ans->engv, &eflag, &vflag, &ainum,
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&nbor_pitch, &this->atom->q, &_cut_coulsq,
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&_qqrd2e, &_order, &this->_threads_per_atom);
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}
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this->time_pair.stop();
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}
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template class LJCoulMSM<PRECISION,ACC_PRECISION>;
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