[gmx-developers] Gromacs 4.6 beta 1 issue

Szilárd Páll szilard.pall at cbr.su.se
Mon Dec 3 14:37:22 CET 2012


I've never heard about such an issue, so a reproducible test case would be
useful. I assume this does happen with CPU-only runs that use the verlet
scheme as well.


On Mon, Dec 3, 2012 at 2:33 PM, Carsten Kutzner <ckutzne at gwdg.de> wrote:

> Dear developers,
> I have two user reports of 4.6 b1 GPU runs in which the simulation box
> size increases or decreases quickly after the protein moves over a PBC
> boundary, ultimately crashing the simulation. Has anything like this
> already been reported or should I file a more detailed bug report?
> Carsten
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