/*************************************************************************** born_coul_long_cs.cpp ------------------- Trung Dac Nguyen (Northwestern) Class for acceleration of the born/coul/long/cs pair style. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ begin : email : ndactrung@gmail.com ***************************************************************************/ #ifdef USE_OPENCL #include "born_coul_long_cs_cl.h" #elif defined(USE_CUDART) const char *born_coul_long_cs=0; #else #include "born_coul_long_cs_cubin.h" #endif #include "lal_born_coul_long_cs.h" #include namespace LAMMPS_AL { #define BornCoulLongCST BornCoulLongCS extern Device device; template int BornCoulLongCST::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, double **host_cut_ljsq, const double host_cut_coulsq, double *host_special_coul, const double qqrd2e, const double g_ewald) { int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, _screen,born_coul_long_cs,"k_born_coul_long_cs"); if (success!=0) return success; // If atom type constants fit in shared memory use fast kernel int lj_types=ntypes; this->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; this->shared_types=true; } this->_lj_types=lj_types; // Allocate a host write buffer for data initialization UCL_H_Vec host_write(lj_types*lj_types*32,*(this->ucl_device), UCL_WRITE_ONLY); for (int i=0; icoeff1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,lj_types,this->coeff1,host_write,host_rhoinv, host_born1,host_born2,host_born3); this->coeff2.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,lj_types,this->coeff2,host_write,host_a,host_c, host_d,host_offset); this->cutsq_sigma.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,lj_types,this->cutsq_sigma,host_write,host_cutsq, host_cut_ljsq,host_sigma); this->sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY); for (int i=0; i<4; i++) { host_write[i]=host_special_lj[i]; host_write[i+4]=host_special_coul[i]; } ucl_copy(this->sp_lj,host_write,8,false); this->_cut_coulsq=host_cut_coulsq; this->_qqrd2e=qqrd2e; this->_g_ewald=g_ewald; this->_allocated=true; this->_max_bytes=this->coeff1.row_bytes()+this->coeff2.row_bytes() +this->cutsq_sigma.row_bytes()+this->sp_lj.row_bytes(); return 0; } template class BornCoulLongCS; }