Error in pbs job about casm-configs

[ajjackson]

I haven't got as far as using these to submit jobs myself. To be honest I'm still finding it very cumbersome to work on files within Docker instances; presumably there is an elegant way of doing the necessary file-sharing but it seems to lead to lots of permissions problems!

Your specific error message seems to be that CASM can't interact with the scheduler by running qsub. That makes sense; it's running inside a container that doesn't look anything like a cluster login node. Perhaps a Docker expert can suggest a way to smuggle shell calls outside of the container?

I don't think this workflow (running CASM in a container on a submission node, from which it submits calculations) is going to work. It is probably more viable to either
a) have CASM generate a batch of calculation setups, submit/run these yourself from outside the Docker container, then do post-processing inside the container
b) qsub a script that runs Docker and performs parallel calculations within the container.

a) seems more feasible to me, but I'm afraid I haven't got this far yet.

[vishnusudarsanv]

Thank you for your prompt reply. I will proceed as you suggested.

[ajjackson]

Great! Please let me know if you come up with a good workflow for getting the files in and out of Docker.