Commit 412cb8f0 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

avoid hang in fix reax/c/species when multiple atoms have the exact same x-coordinate

parent 092806ad

src/USER-REAXC/fix_reaxc_species.cpp

+9 −1
Original line number Diff line number Diff line
@@ -500,8 +500,16 @@ void FixReaxCSpecies::Output_ReaxC_Bonds(bigint ntimestep, FILE *fp) 


AtomCoord FixReaxCSpecies::chAnchor(AtomCoord in1, AtomCoord in2)

{

  if (in1.x <= in2.x)

  if (in1.x < in2.x)

    return in1;

  else if (in1.x == in2.x) {

    if (in1.y < in2.y)

      return in1;

    else if (in1.y == in2.y) {

      if (in1.z < in2.z)

        return in1;

    }

  }

  return in2;

}

CRA Git | Maintained and supported by SUSTech CRA and CCSE