JUSTUS2/Running Your Calculations

The bwForCluster JUSTUS 2 is a state-wide high-performance compute resource dedicated to Computational Chemistry and Quantum Sciences in Baden-Württemberg, Germany.

The JUSTUS 2 cluster uses Slurm for scheduling compute jobs. In order to get started with Slurm at JUSTUS 2, please visit our Slurm HOWTO for JUSTUS 2.

Partitions

Job allocations at JUSTUS 2 are routed automatically to the most suitable compute node(s) that can provide the requested resources for the job (e.g. amount of cores, memory, local scratch space). This is to prevent fragmentation of the cluster system and to ensure most efficient usage of available compute resources. Thus, there is no point in requesting a specific partition in in your batch job scripts, i.e. users must not specify "-p, --partition=<partition_name>" on job submission. This is of particular importance if you adapt job scripts from other cluster systems (e.g. bwUniCluster 2.0) to JUSTUS 2.

Job Priorities

Job priorities at JUSTUS 2 depend on multiple factors :

• Age: The amount of time a job has been waiting in the queue, eligible to be scheduled
• Fairshare: The difference between the portion of the computing resource allocated to an association and the amount of resources that has been consumed.

Note:

Fairshare does not introduce a fixed allotment, in that a user's ability to run new jobs is cut off as soon as a fixed target utilization is reached. Instead, the fairshare factor ensures that jobs from users who were under-served in the past are given higher priority than jobs from users who were over-served in the past. This keeps individual groups from long term monopolizing the resources, thus making it unfair to groups who have not used their fairshare for quite some time.

Slurm features backfilling, meaning that the scheduler will start lower priority jobs if doing so does not delay the expected start time of any higher priority job. Since the expected start time of pending jobs depends upon the expected completion time of running jobs, reasonably accurate time limits are valuable for backfill scheduling to work well. This video gives an illustrative description to how backfilling works.

Usage Limits/Throttling Policies

While the fairshare factor ensures fair long term balance of resource utilization between users and groups, there are additional usage limits that constrain the total cumulative resources at a given time. This is to prevent individual users from short term monopolizing large fractions of the whole cluster system.

• The maximum walltime for a job is 14 days (336 hours)

 --time=336:00:00 or --time=14-0

• The maximum amount of cores used at any given time from jobs running is 1920. This translates to 40 nodes. A corresponding limit for allocated memory is also taken into account. If this limit is reached new jobs will be queued but only allowed to run after resources have been relinquished.