[gmx-users] Fwd: Domain decomposition error

[Kashif]

---------- Forwarded message ----------
From: <gromacs.org_gmx-users-owner at maillist.sys.kth.se>
Date: Sat, Apr 29, 2017 at 3:02 PM
Subject: Re: Domain decomposition error
To: kashifzamir180.mk at gmail.com


I got this error every time when I try to simulate one of my protein-ligand
complex.

 -------------------------------------------------------
Program mdrun, VERSION 4.6.6
Source code file: /root/Documents/gromacs-4.6.6/src/mdlib/pme.c, line: 851

Fatal error:
1 particles communicated to PME node 5 are more than 2/3 times the cut-off
out of the domain decomposition cell of their charge group in dimension y.
This usually means that your system is not well equilibrated.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
...........................................................................

Although, same parameters in mdp files fairly simulated the other
drug-protein complex. But this drug complex is creating trouble.
kindly help.

regards
kashif


<http://www.gromacs.org/Documentation/Errors>
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