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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5896 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-04-05 19:10:43 +00:00
parent eecbb7e1e5
commit eb7d288360
97 changed files with 537 additions and 788 deletions
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14
src/neighbor.cpp
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@ -1172,13 +1172,10 @@ void Neighbor::build()
memory->create(bins,maxbin,"bins");
}
// check that pairwise lists with special bond weighting will not overflow
// check that neighbor list with special bond flags will not overflow
if (atom->molecular && maxwt && nblist) {
bigint max = maxwt * static_cast<bigint> (atom->nlocal + atom->nghost);
if (max > MAXSMALLINT)
error->one("Weighted neighbor list values are too big");
}
if (atom->nlocal+atom->nghost > NEIGHMASK)
error->one("Too many local+ghost atoms for neighbor list");
// invoke building of pair and molecular neighbor lists
// only for pairwise lists with buildflag set
@ -1218,6 +1215,11 @@ void Neighbor::build_one(int i)
memory->create(bins,maxbin,"bins");
}
// check that neighbor list with special bond flags will not overflow
if (atom->nlocal+atom->nghost > NEIGHMASK)
error->one("Too many local+ghost atoms for neighbor list");
// when occasional list built, LAMMPS can crash if atoms have moved too far
// why is this?, give warning if this is the case
// no easy workaround b/c all neighbor lists really need to be rebuilt