[gmx-users] error during mdrun

Justin Lemkul jalemkul at vt.edu
Thu Nov 29 14:04:51 CET 2012

On 11/29/12 7:49 AM, Shine A wrote:
> Sir,
>     I am studying the dynamics of membrane proteins using KALP-15 in DPPC.
> Now doing nvt equilibration.During mdrun (mdrun -deffnm nvt) getting error
> like this
>    Fatal error:
> 6 particles communicated to PME node 1 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.
> why this error? How can I solve this?


The website has troubleshooting tips by following the link above, and the 
mailing list archive has about a million posts on this topic too.  Surely 
something will be of use.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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