[gmx-users] NVT error

Justin Lemkul jalemkul at vt.edu
Mon Aug 14 15:57:22 CEST 2017

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On 8/14/17 9:51 AM, Faez Iqbal Khan wrote:
> Dear Justin,
> I talk to administrator
> They said:
> "Dear Faez,
> I picked this up in your error file:
> There is no domain decomposition for 105 ranks that is compatible with the
> given box and a minimum cell size of 1.025 nm
> Change the number of ranks or mdrun option -rcon or -dds or your LINCS
> settings
> Look in the log file for details on the domain decomposition"
Have you tried Googling this error?  People ask about it all the time.

The short answer is that you have to determine an appropriate number of 
ranks over which to parallelize your system.  You can't just arbitrarily 
parallelize over any number of ranks/cores.  Your system is much too 
small to use so many ranks.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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