ORCA 5.0.0 is available in Hydra

The recent major release of ORCA version 5.0.0 is now installed in Hydra. You can load it with the module ORCA/5.0.0-gompi-2021a.

We have identified a bug with this new release that impacts parallel jobs requesting a single core per node (ppn=1). Jobs using ORCA 5.0.0 in parallel should always request more than one process per node, which is the most common configuration. Serial jobs (nodes=1:ppn=1) are not affected by this bug.

Updated on 27/07/2021

The new release of ORCA v5.0.1 fixes the aforementioned issue regarding parallel jobs using ppn=1 and it works well with any combination of nodes and ppn. Version 5.0.1 also includes several bug fixes in different components of ORCA.

We also added a new section in our Software documentation for ORCA with an example parallel job script to use in Hydra.