Commit 73b948dc authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

pppm must be fully reinitialized after switching to triclinic box to avoid memory corruption

parent f8364342

src/KSPACE/pppm.cpp

+4 −0
Original line number Diff line number Diff line
@@ -186,6 +186,10 @@ void PPPM::init() 
  // error check



  triclinic_check();



  if (triclinic != domain->triclinic)

    error->all(FLERR,"Must redefine kspace_style after changing to triclinic box");



  if (domain->triclinic && differentiation_flag == 1)

    error->all(FLERR,"Cannot (yet) use PPPM with triclinic box "

               "and kspace_modify diff ad");

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