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

This commit is contained in:
Axel Kohlmeyer
2017-06-23 10:01:45 -04:00
parent f8364342c2
commit 73b948dcfc

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@ -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");