[gmx-users] Equilibration error
Justin Lemkul
jalemkul at vt.edu
Mon Feb 8 13:45:47 CET 2016
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
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University of Maryland, Baltimore
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Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
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