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Quantum ESPRESSO: Difference between revisions
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"Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials." | "Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials." | ||
"Quantum ESPRESSO has evolved into a distribution of independent and inter-operable codes in the spirit of an open-source project. The Quantum ESPRESSO distribution consists of a “historical” core set of components, and a set of plug-ins that perform more advanced tasks, plus a number of third-party packages designed to be inter-operable with the core components." | "Quantum ESPRESSO has evolved into a distribution of independent and inter-operable codes in the spirit of an open-source project. The Quantum ESPRESSO distribution consists of a “historical” core set of components, and a set of plug-ins that perform more advanced tasks, plus a number of third-party packages designed to be inter-operable with the core components." (Description from [http://www.quantum-espresso.org/ Quantum ESPRESSO web site]). | ||
== Running Quantum ESPRESSO on Compute Canada == | |||
Use [[Utiliser des modules/en|modules]] to choose a version. You can see available versions with <code>module avail quantumespresso</code> or <code>module spider quantumespresso</code>, and load one with (for example), <code>module load quantumespresso/6.1</code>. | |||
=== Example job === | |||
{{File | |||
|name=qe_ex1.sh | |||
|lang="sh" | |||
|contents= | |||
#!/bin/bash | |||
#SBATCH --account=def-someuser | |||
#SBATCH --time=0-1:00 # time (DD-HH:MM) | |||
#SBATCH --nodes=2 | |||
#SBATCH --tasks-per-node=32 # MPI tasks | |||
#SBATCH --mem=0 # all memory on node | |||
srun pw.x | |||
}} | |||
The above example requests two whole nodes... ''MORE'' | |||
=== Pseudopotentials === | |||
''TO COME'' | |||