Unverified Commit ac82f786 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

do not reset box (i.e. apply shrink-wrapping) for systems without atoms

parent 80610d82

src/domain.cpp

+5 −0
Original line number Diff line number Diff line
@@ -352,6 +352,11 @@ void Domain::set_local_box() 
void Domain::reset_box()

{

  // perform shrink-wrapping



  // nothing to do for empty systems



  if (atom->natoms == 0) return;



  // compute extent of atoms on this proc

  // for triclinic, this is done in lamda space

CRA Git | Maintained and supported by SUSTech CRA and CCSE