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. There is no need to request 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 another cluster (e.g. bwUniCluster 2.0) to JUSTUS 2.

Job Priority

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 monopolizing the resources, thus making it unfair to groups who have not used their fairshare for quite some time.