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

src/USER-REAXC/pair_reaxc.cpp

+4 −1
Original line number Diff line number Diff line
@@ -388,6 +388,9 @@ 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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