Quantum ESPRESSO: Difference between revisions

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== Introduction ==
== Introduction == <!--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."


<!--T:2-->
"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]).


== Running Quantum ESPRESSO ==
== Running Quantum ESPRESSO == <!--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>.


=== Example job ===
=== Example job === <!--T:4-->
{{File
{{File
   |name=qe_ex1.sh
   |name=qe_ex1.sh
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on parallelism in Quantum ESPRESSO.
on parallelism in Quantum ESPRESSO.


=== Pseudopotentials ===
=== Pseudopotentials === <!--T:5-->
There is not currently a system-wide repository of pseudopotentials for Quantum ESPRESSO.  
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 19:49, 24 August 2017

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Introduction[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).

Running Quantum ESPRESSO[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.

Example job[edit]

File : qe_ex1.sh

#!/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.

Pseudopotentials[edit]

There is not currently a system-wide repository of pseudopotentials for Quantum ESPRESSO. You must find or create and store your own pseudopotential files.