92 lines
2.6 KiB
C++
92 lines
2.6 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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_newtoff_omp.h"
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#include "npair_omp.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "atom.h"
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#include "atom_vec.h"
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#include "molecule.h"
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#include "domain.h"
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#include "my_page.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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NPairHalffullNewtoffOmp::NPairHalffullNewtoffOmp(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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pair stored by me if j is ghost (also stored by proc owning j)
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works if full list is a skip list
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------------------------------------------------------------------------- */
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void NPairHalffullNewtoffOmp::build(NeighList *list)
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{
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const int inum_full = list->listfull->inum;
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NPAIR_OMP_INIT;
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#if defined(_OPENMP)
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#pragma omp parallel default(none) 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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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 atoms in 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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// loop over parent full list
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i = ilist_full[ii];
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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 > i) 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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