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Usage of Quantum Espresso on JURECA

Quantum Espresso is available on JURECA in

$EBROOTQUANTUMESPRESSO/qe-6.1/bin/

and can be accessed using

module load intel-para QuantumESPRESSO/6.1

Currently the installed version is 6.1. Further information is available on JUROPA using

module spider QuantumESPRESSO/6.1

An example input and the corresponding submission script is given in

$EBROOTQUANTUMESPRESSO/qe-6.1/Examples/PW/example01

To run the example copy the directory 'example01' into a local directory and submit the job with

sbatch job_pw_example.sh

The job script job_pw_example.sh has the following content:

#!/bin/bash -x
#SBATCH --nodes=1
#SBATCH --ntasks=24
#SBATCH --ntasks-per-node=24
#SBATCH --output=qe_pw-out.%j
#SBATCH --error=qe_pw-err.%j
#SBATCH --time=00:30:00
#SBATCH --partition=batch

module load intel-para QuantumESPRESSO

srun ./run_example

N.b.: This will run an MPI-Version. The corresponding commands are encapsulated within the file 'environment_variables', which is located in the installation directory and loaded by the 'run_example' script.


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