Quantum ESPRESSO (QE) is a program package for ab-initio molecular dynamics (MD) simulations and electronic structure calculations. It is based on density-functional theory, plane waves, and pseudopotentials.
Availability and Restrictions
Versions
The following versions are available on OSC systems:
| Version | ruby | owens | pitzer |
|---|---|---|---|
| 5.2.1 | X* | X | |
| 6.1 | X | ||
| 6.2.1 | X | ||
| 6.3 | X* | X* |
You can use module spider espresso to view available modules for a given machine. Feel free to contact OSC Help if you need other versions for your work.
NOTE: 5.2.1 version on Oakley and 6.1 on Owens include the WEST package. Version 6.1 on Owens is available for Intel compiler versions 16.0.3 and 17.0.2. The 17.0.2 installation should be preferred because it addresses potential issues with MKL in 16.0.3 (a sympton of these issues is an error message starting with: Fatal error in PMPI_).
Access
Quantum ESPRESSO is open source and available without restriction. We recommend that Owens be used.
Publisher/Vendor/Repository and License Type
http://www.quantum-espresso.org, Open source
Usage
Set-up
You can configure your environment for the usage of Quantum ESPRESSO by running the following command:
module load espresso
For QE 6.2.1 and previous versions on Owens, you need to load au2016 by module load modules/au2016 before you load espresso.
In the case of multiple compiled versions load the appropriate compiler first, e.g., on Owens to select the most recently compiled QE 6.1 version use the following commands:
module load intel/17.0.2 module load espresso/6.1
Batch Usage
Sample batch scripts and input files are available here:
~srb/workshops/compchem/espresso/