[gmx-users] default -rdd with distance restraints seems too large

[Mark Abraham]

Hi,

The log file gives a breakdown of how the minimum cell size was computed.
What does it say?

Mark
On Oct 17, 2013 5:17 AM, "Christopher Neale" <chris.neale at mail.utoronto.ca>
wrote:

> 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,
> Chris.
>
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>