[gmx-users] Equilibration error
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.
Google is useful, too. This is probably the most commonly asked question on
this mailing list.
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
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