forked from lijiext/lammps
457 lines
15 KiB
C++
457 lines
15 KiB
C++
/***************************************************************************
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tersoff_mod.cpp
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-------------------
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Trung Dac Nguyen
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Class for acceleration of the tersoff 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 :
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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 "tersoff_mod_cl.h"
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#elif defined(USE_CUDART)
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const char *tersoff_mod=0;
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#else
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#include "tersoff_mod_cubin.h"
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#endif
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#include "lal_tersoff_mod.h"
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#include <cassert>
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using namespace LAMMPS_AL;
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#define TersoffMT TersoffMod<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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TersoffMT::TersoffMod() : BaseThree<numtyp,acctyp>(), _allocated(false) {
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}
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template <class numtyp, class acctyp>
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TersoffMT::~TersoffMod() {
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clear();
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}
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template <class numtyp, class acctyp>
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int TersoffMT::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 TersoffMT::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* lam1, const double* lam2, const double* lam3,const double* powermint,
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const double* biga, const double* bigb, const double* bigr, const double* bigd,
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const double* c1, const double* c2, const double* c3, const double* c4,
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const double* c5, const double* h, const double* beta, const double* powern,
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const double* powern_del, const double* ca1, const double* host_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,tersoff_mod,"k_tersoff_mod_repulsive",
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"k_tersoff_mod_three_center", "k_tersoff_mod_three_end");
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if (success!=0)
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return success;
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int ef_nall=nall;
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if (ef_nall==0)
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ef_nall=2000;
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_zetaij.alloc(ef_nall*max_nbors,*(this->ucl_device),UCL_READ_WRITE);
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k_zeta.set_function(*(this->pair_program),"k_tersoff_mod_zeta");
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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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ts1.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>(lam1[i]);
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dview[i].y=static_cast<numtyp>(lam2[i]);
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dview[i].z=static_cast<numtyp>(lam3[i]);
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dview[i].w=static_cast<numtyp>(powermint[i]);
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}
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ucl_copy(ts1,dview,false);
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ts1_tex.get_texture(*(this->pair_program),"ts1_tex");
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ts1_tex.bind_float(ts1,4);
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ts2.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>(bigr[i]);
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dview[i].w=static_cast<numtyp>(bigd[i]);
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}
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ucl_copy(ts2,dview,false);
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ts2_tex.get_texture(*(this->pair_program),"ts2_tex");
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ts2_tex.bind_float(ts2,4);
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ts3.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>(beta[i]);
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dview[i].y=static_cast<numtyp>(powern[i]);
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dview[i].z=static_cast<numtyp>(powern_del[i]);
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dview[i].w=static_cast<numtyp>(ca1[i]);
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}
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ucl_copy(ts3,dview,false);
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ts3_tex.get_texture(*(this->pair_program),"ts3_tex");
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ts3_tex.bind_float(ts3,4);
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ts4.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>(c1[i]);
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dview[i].y=static_cast<numtyp>(c2[i]);
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dview[i].z=static_cast<numtyp>(c3[i]);
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dview[i].w=static_cast<numtyp>(c4[i]);
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}
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ucl_copy(ts4,dview,false);
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ts4_tex.get_texture(*(this->pair_program),"ts4_tex");
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ts4_tex.bind_float(ts4,4);
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ts5.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>(c5[i]);
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dview[i].y=static_cast<numtyp>(h[i]);
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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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ucl_copy(ts5,dview,false);
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ts5_tex.get_texture(*(this->pair_program),"ts5_tex");
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ts5_tex.bind_float(ts5,4);
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UCL_H_Vec<numtyp> cutsq_view(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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cutsq_view[i]=static_cast<numtyp>(host_cutsq[i]);
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cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
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ucl_copy(cutsq,cutsq_view,false);
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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=ts1.row_bytes()+ts2.row_bytes()+ts3.row_bytes()+
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ts4.row_bytes()+cutsq.row_bytes()+
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map.row_bytes()+elem2param.row_bytes()+_zetaij.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 TersoffMT::clear() {
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if (!_allocated)
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return;
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_allocated=false;
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ts1.clear();
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ts2.clear();
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ts3.clear();
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ts4.clear();
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ts5.clear();
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cutsq.clear();
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map.clear();
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elem2param.clear();
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_zetaij.clear();
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k_zeta.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 TersoffMT::host_memory_usage() const {
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return this->host_memory_usage_atomic()+sizeof(TersoffMod<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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// Copy nbor list from host if necessary and then calculate forces, virials,..
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// ---------------------------------------------------------------------------
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template <class numtyp, class acctyp>
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void TersoffMT::compute(const int f_ago, const int nlocal, const int nall,
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const int nlist, double **host_x, int *host_type,
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int *ilist, int *numj, int **firstneigh,
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const bool eflag, const bool vflag, const bool eatom,
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const bool vatom, int &host_start,
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const double cpu_time, bool &success) {
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this->acc_timers();
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if (nlist==0) {
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host_start=0;
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// Make sure textures are correct if realloc by a different hybrid style
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this->resize_atom(0,nall,success);
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this->zero_timers();
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return;
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}
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int ago=this->hd_balancer.ago_first(f_ago);
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int inum=this->hd_balancer.balance(ago,nlocal,cpu_time);
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this->ans->inum(inum);
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#ifdef THREE_CONCURRENT
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this->ans2->inum(inum);
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#endif
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host_start=inum;
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if (ago==0) {
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this->reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success);
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if (!success)
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return;
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_max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist);
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}
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this->atom->cast_x_data(host_x,host_type);
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this->hd_balancer.start_timer();
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this->atom->add_x_data(host_x,host_type);
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// re-allocate zetaij if necessary
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if (nall*_max_nbors > _zetaij.cols()) {
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int _nmax=static_cast<int>(static_cast<double>(nall)*1.10);
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_zetaij.resize(_max_nbors*_nmax);
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}
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int _eflag;
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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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int ainum=nall;
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int nbor_pitch=this->nbor->nbor_pitch();
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int BX=this->block_pair();
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int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
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(BX/(JTHREADS*KTHREADS))));
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this->k_zeta.set_size(GX,BX);
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this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq,
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&map, &elem2param, &_nelements, &_nparams, &_zetaij,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&_eflag, &nall, &ainum, &nbor_pitch, &this->_threads_per_atom);
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int evatom=0;
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if (eatom || vatom)
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evatom=1;
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#ifdef THREE_CONCURRENT
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this->ucl_device->sync();
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#endif
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loop(eflag,vflag,evatom);
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this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
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this->device->add_ans_object(this->ans);
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#ifdef THREE_CONCURRENT
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this->ans2->copy_answers(eflag,vflag,eatom,vatom,ilist);
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this->device->add_ans_object(this->ans2);
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#endif
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this->hd_balancer.stop_timer();
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}
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// ---------------------------------------------------------------------------
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// Reneighbor on GPU if necessary and then compute forces, virials, energies
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// ---------------------------------------------------------------------------
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template <class numtyp, class acctyp>
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int ** TersoffMT::compute(const int ago, const int inum_full,
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const int nall, double **host_x, int *host_type,
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double *sublo, double *subhi, tagint *tag,
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int **nspecial, tagint **special, const bool eflag,
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const bool vflag, const bool eatom,
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const bool vatom, int &host_start,
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int **ilist, int **jnum,
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const double cpu_time, bool &success) {
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this->acc_timers();
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if (inum_full==0) {
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host_start=0;
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// Make sure textures are correct if realloc by a different hybrid style
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this->resize_atom(0,nall,success);
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this->zero_timers();
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return NULL;
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}
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this->hd_balancer.balance(cpu_time);
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int inum=this->hd_balancer.get_gpu_count(ago,inum_full);
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this->ans->inum(inum);
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#ifdef THREE_CONCURRENT
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this->ans2->inum(inum);
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#endif
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host_start=inum;
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// Build neighbor list on GPU if necessary
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if (ago==0) {
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_max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type,
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sublo, subhi, tag, nspecial, special, success);
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if (!success)
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return NULL;
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this->hd_balancer.start_timer();
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} else {
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this->atom->cast_x_data(host_x,host_type);
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this->hd_balancer.start_timer();
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this->atom->add_x_data(host_x,host_type);
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}
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*ilist=this->nbor->host_ilist.begin();
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*jnum=this->nbor->host_acc.begin();
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// re-allocate zetaij if necessary
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if (nall*_max_nbors > _zetaij.cols()) {
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int _nmax=static_cast<int>(static_cast<double>(nall)*1.10);
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_zetaij.resize(_max_nbors*_nmax);
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}
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int _eflag;
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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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int ainum=nall;
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int nbor_pitch=this->nbor->nbor_pitch();
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int BX=this->block_pair();
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int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
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(BX/(JTHREADS*KTHREADS))));
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this->k_zeta.set_size(GX,BX);
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this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq,
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&map, &elem2param, &_nelements, &_nparams, &_zetaij,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&_eflag, &nall, &ainum, &nbor_pitch, &this->_threads_per_atom);
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int evatom=0;
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if (eatom || vatom)
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evatom=1;
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#ifdef THREE_CONCURRENT
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this->ucl_device->sync();
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#endif
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loop(eflag,vflag,evatom);
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this->ans->copy_answers(eflag,vflag,eatom,vatom);
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this->device->add_ans_object(this->ans);
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#ifdef THREE_CONCURRENT
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this->ans2->copy_answers(eflag,vflag,eatom,vatom);
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this->device->add_ans_object(this->ans2);
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#endif
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this->hd_balancer.stop_timer();
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return this->nbor->host_jlist.begin()-host_start;
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}
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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 TersoffMT::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 ainum=this->ans->inum();
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int nbor_pitch=this->nbor->nbor_pitch();
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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->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, &ts1, &ts2, &cutsq,
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&map, &elem2param, &_nelements, &_nparams,
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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, &ts1, &ts2, &ts4, &ts5, &cutsq,
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&map, &elem2param, &_nelements, &_nparams, &_zetaij,
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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, &ts1, &ts2, &ts4, &ts5, &cutsq,
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&map, &elem2param, &_nelements, &_nparams, &_zetaij,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
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&nbor_pitch, &this->_threads_per_atom);
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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, &ts1, &ts2, &ts4, &ts5, &cutsq,
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&map, &elem2param, &_nelements, &_nparams, &_zetaij,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
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&nbor_pitch, &this->_threads_per_atom);
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}
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this->time_pair.stop();
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}
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template class TersoffMod<PRECISION,ACC_PRECISION>;
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