/*************************************************************************** coul_long_cs.cpp ------------------- Trung Nguyen (Northwestern) Class for acceleration of the coul/long pair style. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ begin : June 2018 email : ndactrung@gmail.com ***************************************************************************/ #if defined(USE_OPENCL) #include "coul_long_cs_cl.h" #elif defined(USE_CUDART) const char *coul_long_cs=0; #else #include "coul_long_cs_cubin.h" #endif #include "lal_coul_long_cs.h" #include namespace LAMMPS_AL { #define CoulLongCST CoulLongCS extern Device pair_gpu_device; template int CoulLongCST::init(const int ntypes, double **host_scale, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *_screen, 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,coul_long_cs,"k_coul_long_cs"); if (success!=0) return success; 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; iscale.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack1(ntypes,lj_types,this->scale,host_write,host_scale); this->sp_cl.alloc(4,*(this->ucl_device),UCL_READ_ONLY); for (int i=0; i<4; i++) { host_write[i]=host_special_coul[i]; } ucl_copy(this->sp_cl,host_write,4,false); this->_cut_coulsq=host_cut_coulsq; this->_qqrd2e=qqrd2e; this->_g_ewald=g_ewald; this->_allocated=true; this->_max_bytes=this->scale.row_bytes()+this->sp_cl.row_bytes(); return 0; } template class CoulLongCS; }