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remove unnecessary restriction

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do not check for comm cutoff when initiator atoms are directly bonded
This commit is contained in:
jrgissing
2023-08-26 14:29:07 -04:00
parent 999c364b83
commit 1039f86037
1 changed files with 3 additions and 4 deletions
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7
src/REACTION/fix_bond_react.cpp
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@ -827,11 +827,10 @@ void FixBondReact::init()
nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
// check cutoff for iatomtype,jatomtype
for (int i = 0; i < nreacts; i++) {
if (!utils::strmatch(force->pair_style,"^hybrid"))
if (force->pair == nullptr || cutsq[i][1] > force->pair->cutsq[iatomtype[i]][jatomtype[i]])
if (!utils::strmatch(force->pair_style,"^hybrid"))
for (int i = 0; i < nreacts; i++)
if (force->pair == nullptr || (closeneigh[i] < 0 && cutsq[i][1] > force->pair->cutsq[iatomtype[i]][jatomtype[i]]))
error->all(FLERR,"Fix bond/react: Fix bond/react cutoff is longer than pairwise cutoff");
}
// need a half neighbor list, built every Nevery steps
neighbor->add_request(this, NeighConst::REQ_OCCASIONAL);