[gmx-users] Error running MPI: Open MPI does not support recursive calls of mpiexec

[Mark Abraham]

Hi,

Sorry to hear that. Unfortunately, there's no possibility that mpirun -np
28 gmx_mpi mdrun" could trigger that error from a correct MPI installation.
gmx_mpi tune_pme could do that, but for that to explain your observations
would require some kind of bizarre dynamic linking problem. Much more
likely is an issue with the MPI library, though I can't see one fixed in
the OpenMPI 1.10.x release notes. I would indeed suggest 1.10.3, or the
latest 1.8.x.

Mark

On Mon, Jul 11, 2016 at 4:52 PM Benjamin Joseph Coscia <
Benjamin.Coscia at colorado.edu> wrote:

> Dear Gromacs Users,
>
> I am trying to run Gromacs on the Xsede resource, Bridges. I have been in
> contact with their help desk to try and figure out this issue. It has been
> nearly a month without resolution, so I thought I would see if anyone else
> has had this problem or could offer suggestions on how to fix it.
>
> The problem is that every time I run a job (using this command: mpirun -np
> 28 gmx_mpi mdrun -v -deffnm job), I get the error:
>
> "Open MPI does not support recursive calls of mpiexec"
>
> I've tried running jobs by submitting batch scripts with slurm. I've also
> tried running jobs using interactive nodes. Finally, I've used an example
> batch submission script which is given by the people at Bridges. Even after
> getting help and making sure that I was submitting a scripts that should
> work, I get the same error as above. The most frustrating part is that
> these scripts used to run just fine. When I was doing simulations to get
> scaling data, they ran exactly as I wanted them to. After getting an
> allocation two months later, I tried running the exact same scripts and
> they did not work. I can however, run other MPI programs no problem (simple
> scripts I got from a workshop about MPI).
>
> I read in an earlier thread that there may be issues related to OpenMPI
> version 1.10.0 and the 1.10.3 may be the better option. Do you think that
> suggesting upgrading to version 1.10.3 might help resolve this issue?
>
> Thank you for your help!
> Ben Coscia
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