[gmx-users] Equilibration error

[Justin Lemkul]

On 2/8/16 5:22 AM, Abid Channa wrote:
> Hi gromacs users,
> I have found error in equalibration step  in my simulation. Kindly give your valuable suggestions.
>
> Fatal error:
> 2 particles communicated to PME rank 5 are more than 2/3 times the cut-off out of the domain decomposition cell of their charge group in dimension x.
> This usually means that your system is not well equilibrated.

http://www.gromacs.org/Documentation/Terminology/Blowing_Up

Google is useful, too.  This is probably the most commonly asked question on 
this mailing list.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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