227 lines
7.3 KiB
C++
227 lines
7.3 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: W. Michael Brown (Intel)
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------------------------------------------------------------------------- */
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#include "npair_halffull_newton_intel.h"
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#include "atom.h"
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#include "comm.h"
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#include "error.h"
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#include "modify.h"
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#include "my_page.h"
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#include "neigh_list.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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NPairHalffullNewtonIntel::NPairHalffullNewtonIntel(LAMMPS *lmp) : NPair(lmp) {
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_fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
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if (!_fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
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}
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/* ----------------------------------------------------------------------
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build half list from full list
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pair stored once if i,j are both owned and i < j
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if j is ghost, only store if j coords are "above and to the right" of i
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works if full list is a skip list
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------------------------------------------------------------------------- */
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template <class flt_t, class acc_t>
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void NPairHalffullNewtonIntel::build_t(NeighList *list,
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IntelBuffers<flt_t,acc_t> *buffers)
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{
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const int inum_full = list->listfull->inum;
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const int nlocal = atom->nlocal;
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const int e_nall = nlocal + atom->nghost;
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const ATOM_T * _noalias const x = buffers->get_x();
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int * _noalias const ilist = list->ilist;
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int * _noalias const numneigh = list->numneigh;
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int ** _noalias const firstneigh = list->firstneigh;
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const int * _noalias const ilist_full = list->listfull->ilist;
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const int * _noalias const numneigh_full = list->listfull->numneigh;
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const int ** _noalias const firstneigh_full = (const int ** const)list->listfull->firstneigh; // NOLINT
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#if defined(_OPENMP)
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#pragma omp parallel
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#endif
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{
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int tid, ifrom, ito;
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IP_PRE_omp_range_id(ifrom, ito, tid, inum_full, comm->nthreads);
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// each thread has its own page allocator
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MyPage<int> &ipage = list->ipage[tid];
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ipage.reset();
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// loop over parent full list
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for (int ii = ifrom; ii < ito; ii++) {
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int n = 0;
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int *neighptr = ipage.vget();
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const int i = ilist_full[ii];
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const flt_t xtmp = x[i].x;
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const flt_t ytmp = x[i].y;
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const flt_t ztmp = x[i].z;
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// loop over full neighbor list
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const int * _noalias const jlist = firstneigh_full[i];
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const int jnum = numneigh_full[i];
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#if defined(LMP_SIMD_COMPILER)
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#pragma vector aligned
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#pragma ivdep
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#endif
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for (int jj = 0; jj < jnum; jj++) {
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const int joriginal = jlist[jj];
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const int j = joriginal & NEIGHMASK;
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int addme = 1;
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if (j < nlocal) {
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if (i > j) addme = 0;
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} else {
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if (x[j].z < ztmp) addme = 0;
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if (x[j].z == ztmp) {
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if (x[j].y < ytmp) addme = 0;
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if (x[j].y == ytmp && x[j].x < xtmp) addme = 0;
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}
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}
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if (addme)
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neighptr[n++] = joriginal;
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}
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ilist[ii] = i;
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firstneigh[i] = neighptr;
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numneigh[i] = n;
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int pad_end = n;
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IP_PRE_neighbor_pad(pad_end, 0);
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#if defined(LMP_SIMD_COMPILER)
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#pragma vector aligned
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#pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \
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avg=INTEL_COMPILE_WIDTH/2
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#endif
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for ( ; n < pad_end; n++)
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neighptr[n] = e_nall;
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ipage.vgot(n);
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if (ipage.status())
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error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
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}
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}
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list->inum = inum_full;
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}
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/* ----------------------------------------------------------------------
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build half list from full 3-body list
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half list is already stored as first part of 3-body list
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------------------------------------------------------------------------- */
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template <class flt_t>
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void NPairHalffullNewtonIntel::build_t3(NeighList *list, int *numhalf)
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{
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const int inum_full = list->listfull->inum;
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const int e_nall = atom->nlocal + atom->nghost;
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int * _noalias const ilist = list->ilist;
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int * _noalias const numneigh = list->numneigh;
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int ** _noalias const firstneigh = list->firstneigh;
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const int * _noalias const ilist_full = list->listfull->ilist;
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const int * _noalias const numneigh_full = numhalf;
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const int ** _noalias const firstneigh_full = (const int ** const)list->listfull->firstneigh; // NOLINT
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int packthreads = 1;
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if (comm->nthreads > INTEL_HTHREADS) packthreads = comm->nthreads;
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#if defined(_OPENMP)
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#pragma omp parallel if (packthreads > 1)
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#endif
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{
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int tid, ifrom, ito;
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IP_PRE_omp_range_id(ifrom, ito, tid, inum_full, packthreads);
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// each thread has its own page allocator
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MyPage<int> &ipage = list->ipage[tid];
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ipage.reset();
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// loop over parent full list
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for (int ii = ifrom; ii < ito; ii++) {
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int n = 0;
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int *neighptr = ipage.vget();
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const int i = ilist_full[ii];
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// loop over full neighbor list
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const int * _noalias const jlist = firstneigh_full[i];
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const int jnum = numneigh_full[ii];
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#if defined(LMP_SIMD_COMPILER)
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#pragma vector aligned
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#pragma ivdep
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#endif
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for (int jj = 0; jj < jnum; jj++) {
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const int joriginal = jlist[jj];
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neighptr[n++] = joriginal;
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}
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ilist[ii] = i;
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firstneigh[i] = neighptr;
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numneigh[i] = n;
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int pad_end = n;
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IP_PRE_neighbor_pad(pad_end, 0);
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#if defined(LMP_SIMD_COMPILER)
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#pragma vector aligned
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#pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \
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avg=INTEL_COMPILE_WIDTH/2
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#endif
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for ( ; n < pad_end; n++)
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neighptr[n] = e_nall;
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ipage.vgot(n);
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if (ipage.status())
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error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
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}
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}
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list->inum = inum_full;
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}
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/* ---------------------------------------------------------------------- */
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void NPairHalffullNewtonIntel::build(NeighList *list)
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{
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if (_fix->three_body_neighbor() == 0) {
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if (_fix->precision() == FixIntel::PREC_MODE_MIXED)
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build_t(list, _fix->get_mixed_buffers());
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else if (_fix->precision() == FixIntel::PREC_MODE_DOUBLE)
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build_t(list, _fix->get_double_buffers());
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else
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build_t(list, _fix->get_single_buffers());
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} else {
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int *nhalf, *cnum;
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if (_fix->precision() == FixIntel::PREC_MODE_MIXED) {
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_fix->get_mixed_buffers()->get_list_data3(list->listfull, nhalf, cnum);
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build_t3<float>(list, nhalf);
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} else if (_fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
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_fix->get_double_buffers()->get_list_data3(list->listfull, nhalf, cnum);
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build_t3<double>(list, nhalf);
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} else {
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_fix->get_single_buffers()->get_list_data3(list->listfull, nhalf, cnum);
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build_t3<float>(list, nhalf);
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}
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}
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}
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