[gmx-users] default -rdd with distance restraints seems too large
mark.j.abraham at gmail.com
Thu Oct 17 10:08:31 CEST 2013
The log file gives a breakdown of how the minimum cell size was computed.
What does it say?
On Oct 17, 2013 5:17 AM, "Christopher Neale" <chris.neale at mail.utoronto.ca>
> I have a system that also uses a set of distance restraints
> The box size is:
> 7.12792 7.12792 10.25212
> When running mdrun -nt 8, I get:
> Fatal error:
> There is no domain decomposition for 8 nodes that is compatible with the
> given box and a minimum cell size of 3.62419 nm
> However, the largest restrained distance is 2.0 nm and the largest
> displacement between restrained atoms is 2.63577 nm
> So why does mdrun set -rdd to 3.62419 nm ?
> If I run mdrun -rdd 2.8 everything works fine.
> Thank you,
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