forked from lijiext/lammps
299 lines
10 KiB
C++
299 lines
10 KiB
C++
/***************************************************************************
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vashishta.cpp
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-------------------
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Anders Hafreager (UiO)
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Class for acceleration of the vashishta 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 : Mon June 12, 2017
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email : andershaf@gmail.com
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***************************************************************************/
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#if defined(USE_OPENCL)
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#include "vashishta_cl.h"
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#elif defined(USE_CUDART)
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const char *vashishta=0;
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#else
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#include "vashishta_cubin.h"
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#endif
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#include "lal_vashishta.h"
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#include <cassert>
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namespace LAMMPS_AL {
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#define VashishtaT Vashishta<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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VashishtaT::Vashishta() : BaseThree<numtyp,acctyp>(), _allocated(false) {
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}
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template <class numtyp, class acctyp>
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VashishtaT::~Vashishta() {
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clear();
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}
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template <class numtyp, class acctyp>
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int VashishtaT::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 VashishtaT::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* cutsq, const double* r0,
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const double* gamma, const double* eta,
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const double* lam1inv, const double* lam4inv,
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const double* zizj, const double* mbigd,
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const double* dvrc, const double* big6w,
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const double* heta, const double* bigh,
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const double* bigw, const double* c0,
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const double* costheta, const double* bigb,
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const double* big2b, const double* bigc)
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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,vashishta,"k_vashishta","k_vashishta_three_center",
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"k_vashishta_three_end","k_vashishta_short_nbor");
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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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param1.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>(eta[i]);
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dview[i].y=static_cast<numtyp>(lam1inv[i]);
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dview[i].z=static_cast<numtyp>(lam4inv[i]);
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dview[i].w=static_cast<numtyp>(zizj[i]);
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}
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ucl_copy(param1,dview,false);
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param1_tex.get_texture(*(this->pair_program),"param1_tex");
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param1_tex.bind_float(param1,4);
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param2.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>(mbigd[i]);
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dview[i].y=static_cast<numtyp>(dvrc[i]);
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dview[i].z=static_cast<numtyp>(big6w[i]);
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dview[i].w=static_cast<numtyp>(heta[i]);
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}
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ucl_copy(param2,dview,false);
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param2_tex.get_texture(*(this->pair_program),"param2_tex");
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param2_tex.bind_float(param2,4);
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param3.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>(bigh[i]);
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dview[i].y=static_cast<numtyp>(bigw[i]);
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dview[i].z=static_cast<numtyp>(dvrc[i]);
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dview[i].w=static_cast<numtyp>(c0[i]);
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}
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ucl_copy(param3,dview,false);
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param3_tex.get_texture(*(this->pair_program),"param3_tex");
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param3_tex.bind_float(param3,4);
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param4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
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double r0sqmax = 0;
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for (int i=0; i<nparams; i++) {
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double r0sq = r0[i]*r0[i]; // TODO: should we have the 1e-4?
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if (r0sqmax < r0sq) r0sqmax = r0sq;
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dview[i].x=static_cast<numtyp>(r0sq);
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dview[i].y=static_cast<numtyp>(gamma[i]);
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dview[i].z=static_cast<numtyp>(cutsq[i]);
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dview[i].w=static_cast<numtyp>(r0[i]);
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}
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_cutshortsq = static_cast<numtyp>(r0sqmax);
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ucl_copy(param4,dview,false);
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param4_tex.get_texture(*(this->pair_program),"param4_tex");
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param4_tex.bind_float(param4,4);
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param5.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>(bigc[i]);
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dview[i].y=static_cast<numtyp>(costheta[i]);
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dview[i].z=static_cast<numtyp>(bigb[i]);
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dview[i].w=static_cast<numtyp>(big2b[i]);
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}
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ucl_copy(param5,dview,false);
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param5_tex.get_texture(*(this->pair_program),"param5_tex");
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param5_tex.bind_float(param5,4);
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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=param1.row_bytes()+param2.row_bytes()+param3.row_bytes()+param4.row_bytes()+param5.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 VashishtaT::clear() {
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if (!_allocated)
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return;
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_allocated=false;
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param1.clear();
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param2.clear();
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param3.clear();
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param4.clear();
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param5.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 VashishtaT::host_memory_usage() const {
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return this->host_memory_usage_atomic()+sizeof(Vashishta<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 VashishtaT::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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// build the short neighbor list
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int ainum=this->_ainum;
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int nbor_pitch=this->nbor->nbor_pitch();
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int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
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(BX/this->_threads_per_atom)));
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this->k_short_nbor.set_size(GX,BX);
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this->k_short_nbor.run(&this->atom->x, ¶m4, &map,
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&elem2param, &_nelements, &_nparams,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&this->dev_short_nbor, &ainum,
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&nbor_pitch, &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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ainum=this->ans->inum();
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nbor_pitch=this->nbor->nbor_pitch();
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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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// note that k_pair does not run with the short neighbor list
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this->k_pair.set_size(GX,BX);
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this->k_pair.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5,
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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, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5,
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&map, &elem2param, &_nelements,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&this->dev_short_nbor,
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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, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5,
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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_ilist, &this->dev_short_nbor,
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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, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5,
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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_ilist, &this->dev_short_nbor,
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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 Vashishta<PRECISION,ACC_PRECISION>;
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}
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