240 lines
8.1 KiB
C++
240 lines
8.1 KiB
C++
/***************************************************************************
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dpd.cpp
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-------------------
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Trung Dac Nguyen (ORNL)
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Class for acceleration of the dpd 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 : Jan 15, 2014
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email : nguyentd@ornl.gov
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***************************************************************************/
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#if defined(USE_OPENCL)
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#include "dpd_charged_cl.h"
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#elif defined(USE_CUDART)
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const char *dpd_charged=0;
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#else
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#include "dpd_charged_cubin.h"
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#endif
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#include "lal_dpd_charged.h"
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#include <cassert>
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namespace LAMMPS_AL {
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#define DPDChargedT DPDCharged<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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DPDChargedT::DPDCharged() : BaseDPD<numtyp,acctyp>(), _allocated(false) {
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}
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template <class numtyp, class acctyp>
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DPDChargedT::~DPDCharged() {
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clear();
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}
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template <class numtyp, class acctyp>
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int DPDChargedT::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 DPDChargedT::init(const int ntypes,
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double **host_cutsq, double **host_a0,
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double **host_gamma, double **host_sigma,
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double **host_cut_dpd, double **host_cut_dpdsq,
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double **host_cut_slatersq, double **host_scale,
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double *host_special_lj,
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const bool tstat_only,
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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, double *host_special_coul,
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const double qqrd2e, const double g_ewald, double lamda) {
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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 extra_fields = 4; // round up to accomodate quadruples of numtyp values
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// q
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int success;
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bool need_charges = true;
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success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
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gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype, extra_fields, need_charges);
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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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// Allocate a host write buffer for data initialization
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UCL_H_Vec<numtyp> host_write_coul(lj_types*lj_types*32,*(this->ucl_device),
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UCL_WRITE_ONLY);
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sp_cl.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
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for (int i=0; i<4; i++) {
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host_write_coul[i]=host_special_coul[i];
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}
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ucl_copy(sp_cl,host_write_coul,4,false);
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_lj_types=lj_types;
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_qqrd2e=qqrd2e;
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_g_ewald=g_ewald;
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_lamda=lamda;
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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_a0,host_gamma,
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host_sigma,host_cut_dpd);
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cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
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this->atom->type_pack4(ntypes,lj_types,cutsq,host_write,host_cutsq,
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host_cut_dpdsq, host_scale, host_cut_slatersq);
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double special_sqrt[4];
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special_sqrt[0] = sqrt(host_special_lj[0]);
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special_sqrt[1] = sqrt(host_special_lj[1]);
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special_sqrt[2] = sqrt(host_special_lj[2]);
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special_sqrt[3] = sqrt(host_special_lj[3]);
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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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sp_sqrt.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
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dview.view(special_sqrt,4,*(this->ucl_device));
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ucl_copy(sp_sqrt,dview,false);
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_tstat_only = 0;
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if (tstat_only) _tstat_only=1;
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_allocated=true;
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this->_max_bytes=coeff.row_bytes()+cutsq.row_bytes()+sp_lj.row_bytes()+sp_sqrt.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 DPDChargedT::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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cutsq.clear();
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sp_lj.clear();
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sp_sqrt.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 DPDChargedT::host_memory_usage() const {
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return this->host_memory_usage_atomic()+sizeof(DPDCharged<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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int DPDChargedT::loop(const int eflag, const int vflag) {
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int nall = this->atom->nall();
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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 = q[i];
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v.y = 0;
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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, &sp_lj, &sp_cl, &sp_sqrt,
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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->v, &cutsq,
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&this->_dtinvsqrt, &this->_seed, &this->_timestep,
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&_qqrd2e, &_g_ewald, &_lamda,
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&this->_tstat_only, &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, &_lj_types, &sp_lj, &sp_cl, &sp_sqrt,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&this->ans->force, &this->ans->engv, &eflag, &vflag,
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&ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt,
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&this->_seed, &this->_timestep,
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&_qqrd2e, &_g_ewald, &_lamda,
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&this->_tstat_only, &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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template <class numtyp, class acctyp>
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void DPDChargedT::update_coeff(int ntypes, double **host_a0, double **host_gamma,
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double **host_sigma, double **host_cut_dpd)
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{
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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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this->atom->type_pack4(ntypes,_lj_types,coeff,host_write,host_a0,host_gamma,
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host_sigma,host_cut_dpd);
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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 DPDChargedT::get_extra_data(double *host_q) {
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q = host_q;
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}
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template class DPDCharged<PRECISION,ACC_PRECISION>;
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}
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