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Unverified Commit 3b1ec14a authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
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add a warning if the bonded cutoff is large

This should print a warning when 2x the bonded interaction cutoff list larger then other cutoffs, as was the setting before the performance optimization with the change in https://github.com/lammps/lammps/pull/758/commits/269007540569589aa7c81d9ba1a4b93d34b8c95d
parent 17b6a4c3
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......@@ -388,7 +388,10 @@ void PairReaxC::init_style( )
neighbor->requests[irequest]->ghost = 1;
cutmax = MAX3(control->nonb_cut, control->hbond_cut, control->bond_cut);
if ((cutmax < 2.0*control->bond_cut) && (comm->me == 0))
error->warning(FLERR,"Total cutoff < 2*bond cutoff. May need to use an "
"increased neighbor list skin.");
for( int i = 0; i < LIST_N; ++i )
lists[i].allocated = 0;
......
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