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Usage of Quantum Espresso on JUQUEEN

Quantum Espresso is available on JUQUEEN in

/bgsys/local/QuantumEspresso/5.0.1

and can be accessed using

module load QuantumEspresso/5.0.1

Currently the installed version is 5.0.3. Further information is available on JUQUEEN using

module help QuantumEspresso/5.0.1

An example input and the corresponding submission script is given in

/bgsys/local/QuantumEspresso/5.0.1/PW/examples/example01

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

llsubmit job_pw_example

The job script job_pw_example has the following content:

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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