JUSTUS2/Software/Quantum ESPRESSO: Difference between revisions
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= Availability = |
= Availability = |
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Quantum ESPRESSO is available on |
Quantum ESPRESSO is available on [https://wiki.bwhpc.de/e/JUSTUS2 JUSTUS 2]. |
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In order to check which versions of Quantum ESPRESSO are installed on the compute cluster, run the following command: |
In order to check which versions of Quantum ESPRESSO are installed on the compute cluster, run the following command: |
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$ module avail chem/quantum_espresso |
$ module avail chem/quantum_espresso |
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</pre> |
</pre> |
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<pre> |
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-----------------------------------------------------------/opt/bwhpc/common/modulefiles/Core --------------------------------------------------------------- |
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chem/quantum_espresso/6.5 chem/quantum_espresso/6.7_openmp-5 chem/quantum_espresso/6.7 chem/quantum_espresso/7.0 (D) chem/quantum_espresso/7.1 |
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<pre> |
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= License = |
= License = |
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Revision as of 11:11, 29 February 2024
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The main documentation is available via |
| Description | Content |
|---|---|
| module load | chem/quantum_espresso/7.1 |
| Availability | BwForCluster JUSTUS2 |
| License | Open-source software, distributed under the GNU General Public License (GPL). More... |
| Citing | As described here |
| Links | Homepage | Documentation | Main Portal to Forum |
| Graphical Interface | No |
Description
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.
Availability
Quantum ESPRESSO is available on JUSTUS 2.
In order to check which versions of Quantum ESPRESSO are installed on the compute cluster, run the following command:
$ module avail chem/quantum_espresso
-----------------------------------------------------------/opt/bwhpc/common/modulefiles/Core --------------------------------------------------------------- chem/quantum_espresso/6.5 chem/quantum_espresso/6.7_openmp-5 chem/quantum_espresso/6.7 chem/quantum_espresso/7.0 (D) chem/quantum_espresso/7.1 <pre> = License = Quantum ESPRESSO is free, open-source software released under the GNU General Public License (GPL). Anyone interested in using the Quantum ESPRESSO program suite must read the conditions described in its [https://www.quantum-espresso.org/project/manifesto manifesto]. = Usage = == Loading the module == The most preferable way to load Quantum Espresso (QE) is with the specific version included, i.e., 'module load chem/quantum_espresso/<version>'. <pre> $ module load chem/quantum_espresso/7.1
The default version, which may change over time, can be loaded simply with the command 'module load chem/quantum_espresso'.
The module includes the loading of all additional modules necessary for the proper functioning of the program, so there's no need to load additional modules separately. However, loading additional modules may be counterproductive.
Example Script
A working example of the submission script for a parallel QE job is available, after loading the module, at $ESPRESSO_EXA_DIR/slurm_quantum_espresso-example.sbatch file.