Changes to HPC systems are listed below, optionally filtered by system.
ORCA 4.1.2 has been installed on Owens and Pitzer clusters. Two major issues are fixed:
- Calculations running on multiple nodes using a shared filesystem (GPFS, Lustre)
- Construction of the DLPNO MP2 gradient when run across multiple nodes
An old version of Q-Chem has been installed on Pitzer by request. Usage is via the module qchem/4.4.1-openmp. For details on other installations, see the output of the module spider command: "module spider qchem".