QuantumESPRESSO 7.3-foss-2023a
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).Accessing QuantumESPRESSO 7.3-foss-2023a
To load the module for QuantumESPRESSO 7.3-foss-2023a please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):
📋
module load bear-apps/2023a
module load QuantumESPRESSO/7.3-foss-2023a
BEAR Apps Version
Architectures
EL8-cascadelake — EL8-icelake — EL8-sapphirerapids
The listed architectures consist of two part: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.
More Information
For more information visit the QuantumESPRESSO website.
Dependencies
This version of QuantumESPRESSO has a direct dependency on: ELPA/2023.05.001-foss-2023a foss/2023a HDF5/1.14.0-gompi-2023a libxc/6.2.2-GCC-12.3.0
Other Versions
These versions of QuantumESPRESSO are available on the BEAR systems (BlueBEAR and BEAR Cloud VMs). These will be retained in accordance with our Applications Support and Retention Policy.
| Version | BEAR Apps Version |
|---|---|
| 7.2-foss-2022b | 2022b |
| 7.0-foss-2021b | 2021b |
| 6.7-iomkl-2019b | 2019b |
| 6.6-iomkl-2019b | 2019b |
| 6.6-foss-2019b | 2019b |
Last modified on 12th August 2024