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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, 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 "npair_omp.h"
#include "neigh_list.h"
#include "atom_vec.h"
#include "my_page.h"
#include "error.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 default(none) 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<int> &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;
}