[gmx-users] Re: DD fails

[Dr. Vitaly Chaban]

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
>