// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #include "npair_halffull_newtoff_omp.h" #include "error.h" #include "my_page.h" #include "neigh_list.h" #include "npair_omp.h" #include "omp_compat.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ NPairHalffullNewtoffOmp::NPairHalffullNewtoffOmp(LAMMPS *lmp) : NPair(lmp) {} /* ---------------------------------------------------------------------- build half list from full list pair stored once if i,j are both owned and i < j pair stored by me if j is ghost (also stored by proc owning j) works if full list is a skip list ------------------------------------------------------------------------- */ void NPairHalffullNewtoffOmp::build(NeighList *list) { const int inum_full = list->listfull->inum; NPAIR_OMP_INIT; #if defined(_OPENMP) #pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(inum_full); int i,j,ii,jj,n,jnum,joriginal; int *neighptr,*jlist; int *ilist = list->ilist; int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; int *ilist_full = list->listfull->ilist; int *numneigh_full = list->listfull->numneigh; int **firstneigh_full = list->listfull->firstneigh; // each thread has its own page allocator MyPage &ipage = list->ipage[tid]; ipage.reset(); // loop over atoms in full list for (ii = ifrom; ii < ito; ii++) { n = 0; neighptr = ipage.vget(); // loop over parent full list i = ilist_full[ii]; jlist = firstneigh_full[i]; jnum = numneigh_full[i]; for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; if (j > i) neighptr[n++] = joriginal; } ilist[ii] = i; firstneigh[i] = neighptr; numneigh[i] = n; ipage.vgot(n); if (ipage.status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } NPAIR_OMP_CLOSE; list->inum = inum_full; }