[gmx-users] Re: Diatomic in MeCN NPT (NH and PR) simulation segfaults after 1 us

benjfitz benjfitz at gmail.com
Tue Nov 6 15:01:07 CET 2012

Thanks for the suggestion, I should have mentioned Tcoupl and Pcoupl in my
previous post. I changed them from Nose-Hoover/Parrinello-Rahman to
V-rescale/Berendsen and one permutation mixing the two, but it crashed all
the same.

The nodes have at least 8 GB of ram and free -m shows that I'm not running
out, even when it gets close to the magical 1.07 us. I'm currently running a
2 us NVT simulation with CS2 and PME. Do you have any other thoughts as to
options I can change to narrow this down? Perhaps  a third coulombtype?
Thanks in advance.

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