int LJGROMACST::init(const int ntypes, double **host_cutsq, double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj4, double *host_special_lj, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *_screen, double **host_ljsw1, double **host_ljsw2, double **host_ljsw3, double **host_ljsw4, double **host_ljsw5, double **cut_inner, double **cut_inner_sq) { int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, _screen,lj_gromacs,"k_lj_gromacs"); if (success!=0) return success; // If atom type constants fit in shared memory use fast kernel int lj_types=ntypes; shared_types=false; int max_shared_types=this->device->max_shared_types(); if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { lj_types=max_shared_types; shared_types=true; } _lj_types=lj_types; // Allocate a host write buffer for data initialization UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device), UCL_WRITE_ONLY); for (int i=0; i<lj_types*lj_types; i++) host_write[i]=0.0; lj1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2, host_cutsq,cut_inner_sq); lj3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,lj_types,lj3,host_write,host_lj3,host_lj4, cut_inner,host_ljsw5); ljsw.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,lj_types,ljsw,host_write,host_ljsw1,host_ljsw2, host_ljsw3,host_ljsw4); UCL_H_Vec<double> dview; sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY); dview.view(host_special_lj,4,*(this->ucl_device)); ucl_copy(sp_lj,dview,false); _allocated=true; this->_max_bytes=lj1.row_bytes()+lj3.row_bytes() +ljsw.row_bytes()+sp_lj.row_bytes(); return 0; }
int BornT::init(const int ntypes, double **host_cutsq, double **host_rhoinv, double **host_born1, double **host_born2, double **host_born3, double **host_a, double **host_c, double **host_d, double **host_sigma, double **host_offset, double *host_special_lj, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *_screen) { int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, _screen,born,"k_born"); if (success!=0) return success; // If atom type constants fit in shared memory use fast kernel int lj_types=ntypes; shared_types=false; int max_shared_types=this->device->max_shared_types(); if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { lj_types=max_shared_types; shared_types=true; } _lj_types=lj_types; // Allocate a host write buffer for data initialization UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device), UCL_WRITE_OPTIMIZED); for (int i=0; i<lj_types*lj_types; i++) host_write[i]=0.0; coeff1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,lj_types,coeff1,host_write,host_rhoinv, host_born1,host_born2,host_born3); coeff2.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,lj_types,coeff2,host_write,host_a,host_c, host_d,host_offset); cutsq_sigma.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack2(ntypes,lj_types,cutsq_sigma,host_write,host_cutsq, host_sigma); UCL_H_Vec<double> dview; sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY); dview.view(host_special_lj,4,*(this->ucl_device)); ucl_copy(sp_lj,dview,false); _allocated=true; this->_max_bytes=coeff1.row_bytes()+coeff2.row_bytes() +cutsq_sigma.row_bytes()+sp_lj.row_bytes(); return 0; }
int DPDT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut, double *host_special_lj, const bool tstat_only, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *_screen) { int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,_screen,dpd,"k_dpd"); if (success!=0) return success; // If atom type constants fit in shared memory use fast kernel int lj_types=ntypes; shared_types=false; int max_shared_types=this->device->max_shared_types(); if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { lj_types=max_shared_types; shared_types=true; } _lj_types=lj_types; // Allocate a host write buffer for data initialization UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device), UCL_WRITE_ONLY); for (int i=0; i<lj_types*lj_types; i++) host_write[i]=0.0; coeff.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,lj_types,coeff,host_write,host_a0,host_gamma, host_sigma,host_cut); UCL_H_Vec<numtyp> host_rsq(lj_types*lj_types,*(this->ucl_device), UCL_WRITE_ONLY); cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack1(ntypes,lj_types,cutsq,host_rsq,host_cutsq); UCL_H_Vec<double> dview; sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY); dview.view(host_special_lj,4,*(this->ucl_device)); ucl_copy(sp_lj,dview,false); _tstat_only = 0; if (tstat_only) _tstat_only=1; _allocated=true; this->_max_bytes=coeff.row_bytes()+cutsq.row_bytes()+sp_lj.row_bytes(); return 0; }
int CGCMMT::init(const int ntypes, double **host_cutsq, int **host_cg_type, double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj4, double **host_offset, double *host_special_lj, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *_screen) { int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, _screen,cg_cmm,"k_cg_cmm"); if (success!=0) return success; // If atom type constants fit in shared memory use fast kernel int cmm_types=ntypes; shared_types=false; int max_shared_types=this->device->max_shared_types(); if (cmm_types<=max_shared_types && this->_block_size>=max_shared_types) { cmm_types=max_shared_types; shared_types=true; } _cmm_types=cmm_types; // Allocate a host write buffer for data initialization UCL_H_Vec<numtyp> host_write(cmm_types*cmm_types*32,*(this->ucl_device), UCL_WRITE_ONLY); for (int i=0; i<cmm_types*cmm_types; i++) host_write[i]=0.0; lj1.alloc(cmm_types*cmm_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,cmm_types,lj1,host_write,host_cutsq, host_cg_type,host_lj1,host_lj2); lj3.alloc(cmm_types*cmm_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,cmm_types,lj3,host_write,host_lj3,host_lj4, host_offset); UCL_H_Vec<double> dview; sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY); dview.view(host_special_lj,4,*(this->ucl_device)); ucl_copy(sp_lj,dview,false); _allocated=true; this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+sp_lj.row_bytes(); return 0; }
int MorseT::init(const int ntypes, double **host_cutsq, double **host_morse1, double **host_r0, double **host_alpha, double **host_d0, double **host_offset, double *host_special_lj, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *_screen) { int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, _screen,morse,"k_morse"); if (success!=0) return success; // If atom type constants fit in shared memory use fast kernel int types=ntypes; shared_types=false; int max_shared_types=this->device->max_shared_types(); if (types<=max_shared_types && this->_block_size>=max_shared_types) { types=max_shared_types; shared_types=true; } _types=types; // Allocate a host write buffer for data initialization UCL_H_Vec<numtyp> host_write(types*types*32,*(this->ucl_device), UCL_WRITE_ONLY); for (int i=0; i<types*types; i++) host_write[i]=0.0; mor1.alloc(types*types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,types,mor1,host_write,host_cutsq,host_morse1, host_r0,host_alpha); mor2.alloc(types*types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack2(ntypes,types,mor2,host_write,host_d0,host_offset); UCL_H_Vec<double> dview; sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY); dview.view(host_special_lj,4,*(this->ucl_device)); ucl_copy(sp_lj,dview,false); _allocated=true; this->_max_bytes=mor1.row_bytes()+mor2.row_bytes()+sp_lj.row_bytes(); return 0; }
int TableT::init(const int ntypes, double **host_cutsq, double ***host_table_coeffs, double **host_table_data, double *host_special_lj, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *_screen, int tabstyle, int ntables, int tablength) { int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, gpu_split,_screen,table,"k_table"); if (success!=0) return success; k_pair_linear.set_function(*(this->pair_program),"k_table_linear"); k_pair_linear_fast.set_function(*(this->pair_program),"k_table_linear_fast"); k_pair_spline.set_function(*(this->pair_program),"k_table_spline"); k_pair_spline_fast.set_function(*(this->pair_program),"k_table_spline_fast"); k_pair_bitmap.set_function(*(this->pair_program),"k_table_bitmap"); k_pair_bitmap_fast.set_function(*(this->pair_program),"k_table_bitmap_fast"); _compiled_styles = true; // If atom type constants fit in shared memory use fast kernel int lj_types=ntypes; shared_types=false; int max_shared_types=this->device->max_shared_types(); if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { lj_types=max_shared_types; shared_types=true; } _lj_types=lj_types; _tabstyle = tabstyle; _ntables = ntables; if (tabstyle != BITMAP) _tablength = tablength; else _tablength = 1 << tablength; // Allocate a host write buffer for data initialization UCL_H_Vec<int> host_write_int(lj_types*lj_types,*(this->ucl_device), UCL_WRITE_ONLY); for (int i=0; i<lj_types*lj_types; i++) host_write_int[i] = 0; tabindex.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); nshiftbits.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); nmask.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); for (int ix=1; ix<ntypes; ix++) for (int iy=1; iy<ntypes; iy++) host_write_int[ix*lj_types+iy] = (int)host_table_coeffs[ix][iy][0]; // tabindex ucl_copy(tabindex,host_write_int,false); for (int ix=1; ix<ntypes; ix++) for (int iy=1; iy<ntypes; iy++) host_write_int[ix*lj_types+iy] = (int)host_table_coeffs[ix][iy][1]; // nshiftbits ucl_copy(nshiftbits,host_write_int,false); for (int ix=1; ix<ntypes; ix++) for (int iy=1; iy<ntypes; iy++) host_write_int[ix*lj_types+iy] = (int)host_table_coeffs[ix][iy][2]; // nmask ucl_copy(nmask,host_write_int,false); UCL_H_Vec<numtyp4> host_write(lj_types*lj_types,*(this->ucl_device), UCL_WRITE_ONLY); coeff2.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); for (int ix=1; ix<ntypes; ix++) for (int iy=1; iy<ntypes; iy++) { host_write[ix*lj_types+iy].x = host_table_coeffs[ix][iy][3]; // innersq host_write[ix*lj_types+iy].y = host_table_coeffs[ix][iy][4]; // invdelta host_write[ix*lj_types+iy].z = host_table_coeffs[ix][iy][5]; // deltasq6 host_write[ix*lj_types+iy].w = (numtyp)0.0; } ucl_copy(coeff2,host_write,false); // Allocate tablength arrays UCL_H_Vec<numtyp4> host_write2(_ntables*_tablength,*(this->ucl_device), UCL_WRITE_ONLY); for (int i=0; i<_ntables*_tablength; i++) { host_write2[i].x = 0.0; host_write2[i].y = 0.0; host_write2[i].z = 0.0; host_write2[i].w = 0.0; } coeff3.alloc(_ntables*_tablength,*(this->ucl_device),UCL_READ_ONLY); for (int n=0; n<_ntables; n++) { if (tabstyle == LOOKUP) { for (int k=0; k<_tablength-1; k++) { host_write2[n*_tablength+k].x = (numtyp)0; host_write2[n*_tablength+k].y = host_table_data[n][6*k+1]; // e host_write2[n*_tablength+k].z = host_table_data[n][6*k+2]; // f host_write2[n*_tablength+k].w = (numtyp)0; } } else if (tabstyle == LINEAR || tabstyle == SPLINE || tabstyle == BITMAP) { for (int k=0; k<_tablength; k++) { host_write2[n*_tablength+k].x = host_table_data[n][6*k+0]; // rsq host_write2[n*_tablength+k].y = host_table_data[n][6*k+1]; // e host_write2[n*_tablength+k].z = host_table_data[n][6*k+2]; // f host_write2[n*_tablength+k].w = (numtyp)0; } } } ucl_copy(coeff3,host_write2,false); coeff4.alloc(_ntables*_tablength,*(this->ucl_device),UCL_READ_ONLY); for (int i=0; i<_ntables*_tablength; i++) { host_write2[i].x = 0.0; host_write2[i].y = 0.0; host_write2[i].z = 0.0; host_write2[i].w = 0.0; } for (int n=0; n<_ntables; n++) { if (tabstyle == LINEAR) { for (int k=0; k<_tablength-1; k++) { host_write2[n*_tablength+k].x = (numtyp)0; host_write2[n*_tablength+k].y = host_table_data[n][6*k+3]; // de host_write2[n*_tablength+k].z = host_table_data[n][6*k+4]; // df host_write2[n*_tablength+k].w = (numtyp)0; } } else if (tabstyle == SPLINE) { for (int k=0; k<_tablength; k++) { host_write2[n*_tablength+k].x = (numtyp)0; host_write2[n*_tablength+k].y = host_table_data[n][6*k+3]; // e2 host_write2[n*_tablength+k].z = host_table_data[n][6*k+4]; // f2 host_write2[n*_tablength+k].w = (numtyp)0; } } else if (tabstyle == BITMAP) { for (int k=0; k<_tablength; k++) { host_write2[n*_tablength+k].x = (numtyp)0; host_write2[n*_tablength+k].y = host_table_data[n][6*k+3]; // de host_write2[n*_tablength+k].z = host_table_data[n][6*k+4]; // df host_write2[n*_tablength+k].w = host_table_data[n][6*k+5]; // drsq } } } ucl_copy(coeff4,host_write2,false); UCL_H_Vec<numtyp> host_rsq(lj_types*lj_types,*(this->ucl_device), UCL_WRITE_ONLY); cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack1(ntypes,lj_types,cutsq,host_rsq,host_cutsq); UCL_H_Vec<double> dview; sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY); dview.view(host_special_lj,4,*(this->ucl_device)); ucl_copy(sp_lj,dview,false); _allocated=true; this->_max_bytes=tabindex.row_bytes()+nshiftbits.row_bytes() +nmask.row_bytes()+coeff2.row_bytes() +coeff3.row_bytes()+coeff4.row_bytes()+cutsq.row_bytes() +sp_lj.row_bytes(); return 0; }