...
QE is the leading high-performance, open-source quantum mechanical software package for nanoscale modeling of material
It is recommended to load a global openmpi version available through the SPACK package manager to allow for MPI communications before loading and running Quantum Espresso.
A section on how to load openmpi through SPACK is available at the bottom of the following openmpi knowledge base article:
https://kb.uconn.edu/space/SH/26033783855/OpenMPI+Guide
To load Quantum Espresso on HPC for the use of the Schrodinger suite after openmpi has been loaded, the following module load line can be loadedcalled.
| Code Block |
|---|
module load quantumespresso/7.1 |
...