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Unverified Commit 4c0cd5f1 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
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add short bond cutoff warning also to USER-OMP

This implements the warning about a total cutoff shorter than 2x bond cutoff also to the USER-OMP variant of reax/c
parent 3b1ec14a
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Tags v12.1.7
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...@@ -352,6 +352,9 @@ void PairReaxCOMP::init_style( ) ...@@ -352,6 +352,9 @@ void PairReaxCOMP::init_style( )
neighbor->requests[irequest]->ghost = 1; neighbor->requests[irequest]->ghost = 1;
cutmax = MAX3(control->nonb_cut, control->hbond_cut, control->bond_cut); 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 ) for( int i = 0; i < LIST_N; ++i )
lists[i].allocated = 0; lists[i].allocated = 0;
......
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