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

[Benjamin Joseph Coscia]

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