Green-Kubo Thermal Conductivity SPC/E

Did we ever find/fix the bug here? Jeff, can you send me a copy of
your input script for Green-Kubo that crashes with pppm (and works
with pppm/old)?




i've tracked down your issue a bit more.
it seems to be caused indirectly by the
stress/atom compute, but the origin of
the error is in the pppm module.

can you please do another test and replace
the kspace_style pppm with pppm/old and
see if that fixes the issue for you until we have
the proper solution.


Yes. Paul found and fixed it. Axel.