121 lines
3.3 KiB
C++
121 lines
3.3 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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#include "npair_halffull_newton_omp.h"
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#include "atom.h"
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#include "domain.h"
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#include "error.h"
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#include "force.h"
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#include "my_page.h"
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#include "neigh_list.h"
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#include "npair_omp.h"
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#include "omp_compat.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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NPairHalffullNewtonOmp::NPairHalffullNewtonOmp(LAMMPS *lmp) : NPair(lmp) {}
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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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void NPairHalffullNewtonOmp::build(NeighList *list)
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{
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const int inum_full = list->listfull->inum;
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const double delta = 0.01 * force->angstrom;
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const int triclinic = domain->triclinic;
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NPAIR_OMP_INIT;
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#if defined(_OPENMP)
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#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
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#endif
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NPAIR_OMP_SETUP(inum_full);
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int i,j,ii,jj,n,jnum,joriginal;
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int *neighptr,*jlist;
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double xtmp,ytmp,ztmp;
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double **x = atom->x;
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int nlocal = atom->nlocal;
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int *ilist = list->ilist;
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int *numneigh = list->numneigh;
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int **firstneigh = list->firstneigh;
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int *ilist_full = list->listfull->ilist;
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int *numneigh_full = list->listfull->numneigh;
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int **firstneigh_full = list->listfull->firstneigh;
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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 (ii = ifrom; ii < ito; ii++) {
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n = 0;
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neighptr = ipage.vget();
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i = ilist_full[ii];
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xtmp = x[i][0];
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ytmp = x[i][1];
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ztmp = x[i][2];
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// loop over full neighbor list
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jlist = firstneigh_full[i];
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jnum = numneigh_full[i];
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for (jj = 0; jj < jnum; jj++) {
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joriginal = jlist[jj];
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j = joriginal & NEIGHMASK;
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if (j < nlocal) {
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if (i > j) continue;
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} else if (triclinic) {
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if (fabs(x[j][2]-ztmp) > delta) {
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if (x[j][2] < ztmp) continue;
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} else if (fabs(x[j][1]-ytmp) > delta) {
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if (x[j][1] < ytmp) continue;
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} else {
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if (x[j][0] < xtmp) continue;
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}
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} else {
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if (x[j][2] < ztmp) continue;
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if (x[j][2] == ztmp) {
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if (x[j][1] < ytmp) continue;
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if (x[j][1] == ytmp && x[j][0] < xtmp) continue;
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}
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}
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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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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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NPAIR_OMP_CLOSE;
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list->inum = inum_full;
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}
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