Unverified Commit 4c0cd5f1 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

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

src/USER-OMP/pair_reaxc_omp.cpp

+3 −0
Original line number Diff line number Diff line
@@ -352,6 +352,9 @@ void PairReaxCOMP::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;

CRA Git | Maintained and supported by SUSTech CRA and CCSE