Quantum ESPRESSO: Difference between revisions
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= | = Description = <!--T:1--> | ||
"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." | ||
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"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]). | "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]). | ||
= | = Usage = <!--T:3--> | ||
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>. | 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>. | ||
{{File | {{File | ||
|name=qe_ex1.sh | |name=qe_ex1.sh | ||
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srun pw.x < si.scf.in | srun pw.x < si.scf.in | ||
}} | }} | ||
The above example requests two whole nodes for a total of 64 processes. | The above example requests two whole nodes for a total of 64 processes. This is certainly more processors than is needed for the silicon tutorial case. Please be aware that suitable selection of a process count is complicated, but it is your responsibility to choose an efficient number. We recommend [http://www.fisica.uniud.it/%7Egiannozz/QE-Tutorial/tutorial_para.pdf this lecture] on parallelism in Quantum ESPRESSO. | ||
This is certainly more processors than is needed for the silicon tutorial case. | |||
Please be aware that suitable selection of a process count is complicated, | |||
but it is your responsibility to choose an efficient number. | |||
We recommend | |||
[http://www.fisica.uniud.it/%7Egiannozz/QE-Tutorial/tutorial_para.pdf this lecture] | |||
on parallelism in Quantum ESPRESSO. | |||
= | = Notes = <!--T:5--> | ||
There is not currently a system-wide repository of pseudopotentials for Quantum ESPRESSO. | ; Pseudopotentials: There is not currently a system-wide repository of pseudopotentials for Quantum ESPRESSO. You must find or create and store your own pseudopotential files. | ||
You must find or create and store your own pseudopotential files. | |||
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Revision as of 13:47, 28 August 2017
Description[edit]
"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." (Description from Quantum ESPRESSO web site).
Usage[edit]
Use modules to choose a version. You can see available versions with module avail quantumespresso or module spider quantumespresso, and load one with (for example), module load quantumespresso/6.1.
#!/bin/bash
#SBATCH --account=def-someuser
#SBATCH --time=0-1:00 # DD-HH:MM
#SBATCH --nodes=2
#SBATCH --tasks-per-node=32 # MPI tasks
#SBATCH --mem=0 # all memory on node
module load quantumespresso/6.1
srun pw.x < si.scf.in
The above example requests two whole nodes for a total of 64 processes. This is certainly more processors than is needed for the silicon tutorial case. Please be aware that suitable selection of a process count is complicated, but it is your responsibility to choose an efficient number. We recommend this lecture on parallelism in Quantum ESPRESSO.
Notes[edit]
- Pseudopotentials
- There is not currently a system-wide repository of pseudopotentials for Quantum ESPRESSO. You must find or create and store your own pseudopotential files.