[gmx-users] Re: DD fails

[Mark Abraham]

Looks ugly :-( Can you reproduce it? With 4.5.7?

Mark


On Mon, May 20, 2013 at 7:43 AM, Dr. Vitaly Chaban <vvchaban at gmail.com>wrote:

> UPD: the version of gromacs exhibiting this marvellous behavior is 4.5.5.
>
>
>
> On Mon, May 20, 2013 at 8:11 AM, Dr. Vitaly Chaban <vvchaban at gmail.com
> >wrote:
>
> > any ideas what the below error message can indicate?
> >
> > Step 350755:
> > The charge group starting at atom 44257 moved than the distance allowed
> by
> > the domain decomposition (2.745686) in direction Z
> > distance out of cell 32.799423
> > Old coordinates:    4.794    4.299    4.356
> > New coordinates:  -72.747  -69.851   38.291
> > Old cell boundaries in direction Z:    2.746    5.491
> > New cell boundaries in direction Z:    2.746    5.491
> >
> >
> > The system is reasonably equilibrated. It is NOT a gas phase. The listed
> > displacement is NOT possible, according to conventional wisdom. The
> > question is what can make mdrun say that it happens?
> >
> >
> > Thank you. Dr. Vitaly Chaban
> >
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