[gmx-users] Gromacs 2016.3 orte error while running on cluster

[Szilárd Páll]

Hi,

This is an error emitted by hwloc library that GROMACS uses (and
OpenMPI too). As there is no indication of other errors, as the
message states you can disable it with the HWLOC_HIDE_ERRORS variable
which should allow the run to start.

You could also recompile GROMACS with a more recent OpenMPI/hwloc
which should hopefully detect your hardware without these issues.

Cheers,
--
Szilárd

On Wed, Jan 17, 2018 at 1:04 PM, Rainer Rutka
<rainer.rutka at uni-konstanz.de> wrote:
>
> HI!
> Just a question.
>
> We try to start a MPIed job with Gromacs 2016.3 on
> our cluster-system here in Germany.
>
> Unfortunately we get this error:
>
> An ORTE daemon has unexpectedly failed after lunch...
>
> See more in the attached gromacs-run-error.txt file.
> Our submit-script is attached, too: gromacs-run-pbs.txt
>
> THANKS IN ADVANCE!
>
> --
> Rainer Rutka
> University of Konstanz
> Communication, Information, Media Centre (KIM)
>  * High-Performance-Computing (HPC)
>  * KIM-Support and -Base-Services
> Room: V511
> 78457 Konstanz, Germany
> +49 7531 88-5413
>
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