[gmx-users] Re: parallel run hangs (not crashed)

[Mark Abraham]

chris.neale at utoronto.ca wrote:

> On Mark Abraham's suggestion I verified that mpirun isn't a local wrapper.
> However, he also suggested "mpirun may not play nicely with a single-processor
> script that subsequently runs an MPI child process". I forwarded this to our lab
> tech who was unsure what this meant or what the alternative was.

In a batch environment you need to run a script on one processor that 
later executes an MPI child process intended for multiple processors. 
That may not work automatically. A script that runs a script that runs 
an MPI child process may not work automatically where the foregoing 
would, depending on local configuration. Test for correct operation by 
running a non-gromacs MPI test job.

Mark