239 lines
8.0 KiB
C++
239 lines
8.0 KiB
C++
#if defined(USE_OPENCL)
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#include "lj_tip4p_long_cl.h"
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#elif defined(USE_CUDART)
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const char *lj_tip4p=0;
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#else
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#include "lj_tip4p_long_cubin.h"
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#endif
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#include "lal_lj_tip4p_long.h"
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#include <cassert>
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using namespace LAMMPS_AL;
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#define LJ_TIP4PLong_T LJ_TIP4PLong<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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LJ_TIP4PLong<numtyp, acctyp>::LJ_TIP4PLong(): BaseCharge<numtyp,acctyp>(), _allocated(false) {
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}
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template <class numtyp, class acctyp>
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LJ_TIP4PLong<numtyp, acctyp>::~LJ_TIP4PLong() {
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clear();
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}
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template <class numtyp, class acctyp>
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int LJ_TIP4PLong<numtyp, acctyp>::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 LJ_TIP4PLong<numtyp, acctyp>::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_offset,
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double *host_special_lj, const int nlocal,
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const int tH, const int tO,
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const double a, const double qd,
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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,
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const double host_cut_coulsq, const double host_cut_coulsqplus,
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double *host_special_coul, const double qqrd2e,
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const double g_ewald, int* tag,
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int *map_array, int map_size,
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int *sametag, int max_same) {
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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_tip4p_long,"k_lj_tip4p_long");
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if (success!=0)
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return success;
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k_pair_distrib.set_function(*this->pair_program,"k_lj_tip4p_long_distrib");
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TypeH = tH;
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TypeO = tO;
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alpha = a;
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qdist = qd;
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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_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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cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
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this->atom->type_pack1(ntypes,lj_types,cutsq,host_write,host_cutsq);
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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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force_comp.alloc(72*72, *(this->ucl_device), UCL_READ_WRITE);
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_qqrd2e=qqrd2e;
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_g_ewald=g_ewald;
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cut_coulsq = host_cut_coulsq;
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cut_coulsqplus = host_cut_coulsqplus;
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hneight.alloc(nall*4,*(this->ucl_device), UCL_READ_WRITE);
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m.alloc(nall,*(this->ucl_device), UCL_READ_WRITE);
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ansO.alloc(nall,*(this->ucl_device), UCL_READ_WRITE);
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// Allocate a host write buffer for data initialization
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UCL_H_Vec<int> host_tag_write(nall,*(this->ucl_device),UCL_WRITE_ONLY);
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this->tag.alloc(nall,*(this->ucl_device), UCL_READ_WRITE);
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for(int i=0; i<nall; ++i) host_tag_write[i] = tag[i];
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ucl_copy(this->tag, host_tag_write, nall, false);
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//if(max_same>host_tag_write.cols()) host_tag_write.resize(max_same);
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this->atom_sametag.alloc(nall, *(this->ucl_device), UCL_READ_WRITE);
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for(int i=0; i<nall; ++i) host_tag_write[i] = sametag[i];
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ucl_copy(this->atom_sametag, host_tag_write, nall, false);
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if(map_size>host_tag_write.cols()) host_tag_write.resize(map_size);
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this->map_array.alloc(map_size,*(this->ucl_device), UCL_READ_WRITE);
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for(int i=0; i<map_size; ++i) host_tag_write[i] = map_array[i];
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ucl_copy(this->map_array, host_tag_write, map_size, false);
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_allocated=true;
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this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+cutsq.row_bytes()+
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sp_lj.row_bytes() + hneight.row_bytes()+m.row_bytes()+
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this->tag.row_bytes()+this->atom_sametag.row_bytes() +
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this->map_array.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 LJ_TIP4PLong<numtyp, acctyp>::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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sp_lj.clear();
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cutsq.clear();
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hneight.clear();
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m.clear();
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tag.clear();
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atom_sametag.clear();
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map_array.clear();
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ansO.clear();
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force_comp.clear();
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k_pair_distrib.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 LJ_TIP4PLong<numtyp, acctyp>::host_memory_usage() const {
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return this->host_memory_usage_atomic()+sizeof(LJ_TIP4PLong<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 LJ_TIP4PLong<numtyp, acctyp>::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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this->k_pair.set_size(GX,BX);
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if (vflag){
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this->ansO.resize_ib(ainum*3);
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} else {
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this->ansO.resize_ib(ainum);
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}
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this->ansO.zero();
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this->device->gpu->sync();
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this->k_pair.run(&this->atom->x, &lj1, &lj3, &_lj_types, &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, &vflag,
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&ainum, &nbor_pitch, &this->_threads_per_atom,
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&hneight, &m, &TypeO, &TypeH, &alpha,
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&this->atom->q, &cutsq, &_qqrd2e, &_g_ewald,
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&cut_coulsq, &cut_coulsqplus, &tag, &map_array,
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&atom_sametag, &this->ansO);
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GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/BX));
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this->k_pair_distrib.set_size(GX,BX);
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this->k_pair_distrib.run(&this->atom->x, &this->ans->force, &this->ans->engv, &eflag, &vflag,
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&ainum, &nbor_pitch, &this->_threads_per_atom,
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&hneight, &m, &TypeO, &TypeH, &alpha,
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&this->atom->q, &this->ansO);
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this->time_pair.stop();
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}
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template <class numtyp, class acctyp>
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void LJ_TIP4PLong<numtyp, acctyp>::copy_relations_data(int **hn, double **newsite, int n,
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int* tag, int *map_array, int map_size, int *sametag, int max_same, int ago){
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int nall = n;
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const int hn_sz = n*4; // matrix size = col size * col number
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hneight.resize_ib(hn_sz+1);
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if (ago == 0)
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hneight.zero();
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m.resize_ib(n+1);
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m.zero();
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UCL_H_Vec<int> host_tag_write(nall,*(this->ucl_device),UCL_WRITE_ONLY);
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this->tag.resize_ib(nall);
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for(int i=0; i<nall; ++i) host_tag_write[i] = tag[i];
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ucl_copy(this->tag, host_tag_write, nall, false);
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if(max_same>host_tag_write.cols()) host_tag_write.resize(max_same);
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this->atom_sametag.resize_ib(nall);
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for(int i=0; i<nall; ++i) host_tag_write[i] = sametag[i];
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ucl_copy(this->atom_sametag, host_tag_write, nall, false);
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if(map_size>host_tag_write.cols()) host_tag_write.resize(map_size);
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this->map_array.resize_ib(map_size);
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for(int i=0; i<map_size; ++i) host_tag_write[i] = map_array[i];
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ucl_copy(this->map_array, host_tag_write, map_size, false);
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host_tag_write.clear();
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}
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template class LJ_TIP4PLong<PRECISION,ACC_PRECISION>;
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