Multi-node job hang with ORCA 5


You may experience a multi-node job hang if the job runs into a module that requires heavy I/O, e.g., MP2 or CCSD. Additionally, it potentially leads to our GPFS performance issue. We have identified the issue as related to the MPI I/O issue of OpenMPI 4.1. To remedy this, we will take the following procedures:

On April 15, 2024, we will deprecate all ORCA 5.0.x modules installed under OpenMPI 4.1.x. It is highly recommended to switch to orca/5.0.4 under openmpi/5.0.2-hpcx with intel/19.0.5 or intel/2021.10.0. If you need another ORCA version, please inform us.