[gmx-users] Re: DD fails
Dr. Vitaly Chaban
vvchaban at gmail.com
Mon May 20 07:43:22 CEST 2013
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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