Changes to HPC systems are listed below, optionally filtered by system.
Friday, July 5, 2019 - 11:30am
R/3.6.0 module is available now on Owens and can be loaded after loading gnu/7.3.0 and mkl/2018.0.3 modules
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