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 2690075405
This commit is contained in:
Axel Kohlmeyer
2018-01-16 12:01:47 -05:00
committed by GitHub
parent 17b6a4c3cd
commit 3b1ec14a68

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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;