forked from lijiext/lammps
79 lines
2.7 KiB
C++
79 lines
2.7 KiB
C++
/***************************************************************************
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coul_long_cs.cpp
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-------------------
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Trung Nguyen (Northwestern)
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Class for acceleration of the coul/long 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 : June 2018
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email : ndactrung@gmail.com
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***************************************************************************/
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#if defined(USE_OPENCL)
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#include "coul_long_cs_cl.h"
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#elif defined(USE_CUDART)
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const char *coul_long_cs=0;
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#else
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#include "coul_long_cs_cubin.h"
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#endif
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#include "lal_coul_long_cs.h"
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#include <cassert>
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using namespace LAMMPS_AL;
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#define CoulLongCST CoulLongCS<numtyp, acctyp>
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extern Device<PRECISION,ACC_PRECISION> pair_gpu_device;
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template <class numtyp, class acctyp>
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int CoulLongCST::init(const int ntypes, double **host_scale,
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const int nlocal, 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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const double host_cut_coulsq, double *host_special_coul,
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const double qqrd2e, const double g_ewald) {
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int success;
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success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
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gpu_split,_screen,coul_long_cs,"k_coul_long_cs");
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if (success!=0)
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return success;
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int lj_types=ntypes;
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this->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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this->shared_types=true;
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}
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this->_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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this->scale.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
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this->atom->type_pack1(ntypes,lj_types,this->scale,host_write,host_scale);
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this->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[i]=host_special_coul[i];
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}
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ucl_copy(this->sp_cl,host_write,4,false);
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this->_cut_coulsq=host_cut_coulsq;
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this->_qqrd2e=qqrd2e;
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this->_g_ewald=g_ewald;
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this->_allocated=true;
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this->_max_bytes=this->scale.row_bytes()+this->sp_cl.row_bytes();
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return 0;
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}
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template class CoulLongCS<PRECISION,ACC_PRECISION>;
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