Debugging

The configuration of a queuing system adapter, in particular in a remote configuration with a local installation of pysqa communicating to a remote installation on your HPC can be tricky.

Local Queuing System

To simplify the process pysqa provides a series of steps for debugging:

• When pysqa submits a calculation to a queuing system it creates an run_queue.sh script. You can submit this script using your batch command e.g. sbatch for SLURM and take a look at the error message.

• The error message the queuing system returns when submitting the job is also stored in the pysqa.err file.

• Finally, if the run_queue.sh script does not match the variables you provided, then you can test your template using jinja2: Template(open("~/.queues/queue.sh", "r").read()).render(**kwargs) here "~/.queues/queue.sh" is the path to the queuing system submit script you want to use and **kwargs are the arguments you provide to the submit_job() function.

Remote HPC

The failure to submit to a remote HPC cluster can be related with to an issue with the local pysqa configuration or an issue with the remote pysqa configuration. To identify which part is causing the issue, it is recommended to first test the remote pysqa installation on the remote HPC cluster:

• Login to the remote HPC cluster and import pysqa on a python shell.

• Validate the queue configuration by importing the queue adapter using from pysqa import QueueAdapter then initialize the object from the configuration dictionary qa = QueueAdapter(directory="~/.queues"). The current configuration can be printed using qa.config.

• Try to submit a calculation to print the hostname from the python shell on the remote HPC cluster using the qa.submit_job(command="hostname").

• If this works successfully then the next step is to try the same on the command line using python -m pysqa --submit --command hostname.

This is the same command the local pysqa instance calls on the pysqa instance on the remote HPC cluster, so if the steps above were executed successfully, then the remote HPC configuration seems to be correct. The final step is validating the local configuration to see the SSH connection is successfully established and maintained.