forked from lijiext/lammps
254 lines
8.1 KiB
C++
254 lines
8.1 KiB
C++
/***************************************************************************
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sw.cpp
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-------------------
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W. Michael Brown (ORNL)
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Class for acceleration of the sw 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 : Tue March 26, 2013
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email : brownw@ornl.gov
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***************************************************************************/
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#if defined(USE_OPENCL)
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#include "sw_cl.h"
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#elif defined(USE_CUDART)
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const char *sw=0;
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#else
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#include "sw_cubin.h"
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#endif
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#include "lal_sw.h"
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#include <cassert>
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using namespace LAMMPS_AL;
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#define SWT SW<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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SWT::SW() : BaseThree<numtyp,acctyp>(), _allocated(false) {
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}
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template <class numtyp, class acctyp>
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SWT::~SW() {
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clear();
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}
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template <class numtyp, class acctyp>
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int SWT::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 SWT::init(const int ntypes, const int nlocal, const int nall, const int max_nbors,
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const double cell_size, const double gpu_split, FILE *_screen,
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int* host_map, const int nelements, int*** host_elem2param, const int nparams,
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const double* epsilon, const double* sigma,
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const double* lambda, const double* gamma,
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const double* costheta, const double* biga,
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const double* bigb, const double* powerp,
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const double* powerq, const double* cut, const double* cutsq)
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{
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int success;
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success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
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_screen,sw,"k_sw","k_sw_three_center",
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"k_sw_three_end");
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if (success!=0)
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return success;
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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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_nparams = nparams;
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_nelements = nelements;
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UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
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UCL_WRITE_ONLY);
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for (int i=0; i<nparams; i++) {
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dview[i].x=(numtyp)0;
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dview[i].y=(numtyp)0;
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dview[i].z=(numtyp)0;
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dview[i].w=(numtyp)0;
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}
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// pack coefficients into arrays
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sw1.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
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for (int i=0; i<nparams; i++) {
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dview[i].x=static_cast<numtyp>(epsilon[i]);
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dview[i].y=static_cast<numtyp>(sigma[i]);
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dview[i].z=static_cast<numtyp>(lambda[i]);
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dview[i].w=static_cast<numtyp>(gamma[i]);
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}
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ucl_copy(sw1,dview,false);
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sw1_tex.get_texture(*(this->pair_program),"sw1_tex");
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sw1_tex.bind_float(sw1,4);
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sw2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
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for (int i=0; i<nparams; i++) {
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dview[i].x=static_cast<numtyp>(biga[i]);
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dview[i].y=static_cast<numtyp>(bigb[i]);
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dview[i].z=static_cast<numtyp>(powerp[i]);
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dview[i].w=static_cast<numtyp>(powerq[i]);
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}
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ucl_copy(sw2,dview,false);
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sw2_tex.get_texture(*(this->pair_program),"sw2_tex");
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sw2_tex.bind_float(sw2,4);
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sw3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
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for (int i=0; i<nparams; i++) {
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double sw_cut = cut[i];
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double sw_cutsq = cutsq[i];
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if (sw_cutsq>=sw_cut*sw_cut)
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sw_cutsq=sw_cut*sw_cut-1e-4;
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dview[i].x=static_cast<numtyp>(sw_cut);
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dview[i].y=static_cast<numtyp>(sw_cutsq);
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dview[i].z=static_cast<numtyp>(costheta[i]);
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dview[i].w=(numtyp)0;
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}
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ucl_copy(sw3,dview,false);
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sw3_tex.get_texture(*(this->pair_program),"sw3_tex");
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sw3_tex.bind_float(sw3,4);
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UCL_H_Vec<int> dview_elem2param(nelements*nelements*nelements,
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*(this->ucl_device), UCL_WRITE_ONLY);
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elem2param.alloc(nelements*nelements*nelements,*(this->ucl_device),
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UCL_READ_ONLY);
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for (int i = 0; i < nelements; i++)
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for (int j = 0; j < nelements; j++)
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for (int k = 0; k < nelements; k++) {
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int idx = i*nelements*nelements+j*nelements+k;
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dview_elem2param[idx] = host_elem2param[i][j][k];
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}
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ucl_copy(elem2param,dview_elem2param,false);
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UCL_H_Vec<int> dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY);
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for (int i = 0; i < ntypes; i++)
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dview_map[i] = host_map[i];
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map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY);
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ucl_copy(map,dview_map,false);
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_allocated=true;
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this->_max_bytes=sw1.row_bytes()+sw2.row_bytes()+sw3.row_bytes()+
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map.row_bytes()+elem2param.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 SWT::clear() {
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if (!_allocated)
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return;
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_allocated=false;
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sw1.clear();
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sw2.clear();
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sw3.clear();
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map.clear();
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elem2param.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 SWT::host_memory_usage() const {
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return this->host_memory_usage_atomic()+sizeof(SW<numtyp,acctyp>);
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}
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#define KTHREADS this->_threads_per_atom
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#define JTHREADS this->_threads_per_atom
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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 SWT::loop(const bool _eflag, const bool _vflag, const int evatom) {
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// Compute the block size and grid size to keep all cores busy
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int BX=this->block_pair();
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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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// this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1
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// this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1
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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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this->k_pair.run(&this->atom->x, &sw1, &sw2, &sw3,
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&map, &elem2param, &_nelements,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&this->ans->force, &this->ans->engv,
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&eflag, &vflag, &ainum, &nbor_pitch,
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&this->_threads_per_atom);
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BX=this->block_size();
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GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
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(BX/(KTHREADS*JTHREADS))));
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this->k_three_center.set_size(GX,BX);
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this->k_three_center.run(&this->atom->x, &sw1, &sw2, &sw3,
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&map, &elem2param, &_nelements,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
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&nbor_pitch, &this->_threads_per_atom, &evatom);
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Answer<numtyp,acctyp> *end_ans;
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#ifdef THREE_CONCURRENT
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end_ans=this->ans2;
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#else
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end_ans=this->ans;
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#endif
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if (evatom!=0) {
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this->k_three_end_vatom.set_size(GX,BX);
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this->k_three_end_vatom.run(&this->atom->x, &sw1, &sw2, &sw3,
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&map, &elem2param, &_nelements,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&this->nbor->dev_acc,
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&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
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&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
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} else {
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this->k_three_end.set_size(GX,BX);
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this->k_three_end.run(&this->atom->x, &sw1, &sw2, &sw3,
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&map, &elem2param, &_nelements,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&this->nbor->dev_acc,
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&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
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&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
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}
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this->time_pair.stop();
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}
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template class SW<PRECISION,ACC_PRECISION>;
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