JUSTUS2/Software/Quantum ESPRESSO
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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 selected bwHPC-Clusters. A complete list of versions currently installed on the bwHPC-Clusters can be obtained from the Cluster Information System (CIS).
In order to check which versions of Quantum ESPRESSO are installed on the compute cluster, run the following command:
$ module avail chem/quantum_espresso
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 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>'.
$ 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.
Examples
As with all processes that require more than a few minutes to run, non-trivial compute jobs must be submitted to the cluster queuing system.
Example scripts are available in the directory $ESPRESSO_EXA_DIR:
$ module show chem/quantum_espresso # show environment variables, which will be available after 'module load' $ module load chem/quantum_espresso # load module $ ls $ESPRESSO_EXA_DIR # show content of directory $ESPRESSO_EXA_DIR
Run a first simple example job on JUSTUS 2:
$ module load chem/quantum_espresso # load module $ WORKSPACE=`ws_allocate quantum_espresso 3` # allocate workspace $ cd $WORKSPACE # change to workspace $ cp -a $ESPRESSO_HOME/bwhpc-examples . # copy example files to workspace $ cd bwhpc-examples # change to test directory $ sbatch bwforcluster-quantum_espresso-example.sbatch # submit job $ squeue # obtain JOBID $ scontrol show job <JOBID> # check state of job $ ls # when job finishes the results will be visible in this directory
Useful links
- Documentation (english)
- Forum (english)
- Tutorials (english)
- Wikipedia article (english)
- Plugins for Quantum ESPRESSO (english)