Quantum Espresso

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 Oakley ruby owens
5.0.3 X    
5.2.1  X* X*  X*
6.1     X
6.2.1     X
* Current default version

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

Free Software Foundation, Open source

Usage

Set-up

You can configure your environment for the usage of Quantum ESPRESSO by running the following command:

module 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/

Further Reading

See Also

Supercomputer: 
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