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How to Run Quantum ESPRESSO

Input

You can use any text editor to create the appropriate input files for Quantum ESPRESSO.

How to Run Quantum ESPRESSO in Batch

How to Run Quantum ESPRESSO from the UCLA Grid Portal

See How to Run an Application from the UCLA Grid Portal

How to Run Quantum ESPRESSO from the Cluster Login Node using the Queue Scripts

The easiest way to run Quantum ESPRESSO in batch from the login node is to use the queue scripts. See Running a Batch Job for a discussion of the queue scripts and how they are used.

The following queue scripts are available for Quantum ESPRESSO:

espresso.q
espresso.queue
espresso.q.parallel
espresso.queue.parallel

They all set up a parallel run for any code in the Quantum ESPRESSO suite of codes.

How to Run Quantum ESPRESSO from the Cluster Login Node Using UGE Commands

See Running a Batch Job for guidelines to follow to create the required UGE command file. Alternatively, you could create an UGE command file with one of the queue scripts listed above. After saving the command file, you can modify it if necessary. See Commonly-Used UGE Commands for a list of the most commonly used UGE commands.

How to Run Quantum ESPRESSO Interactively

You may want to run Quantum ESPRESSO interactively to test your input desk.

  • Use qrsh to obtain an interactive session.
  • At the compute node shell prompt, enter: /u/local/bin/set_qrsh_env.sh for bash shell users, or /u/local/bin/set_qrsh_env.csh for tcsh shell users to add PE_HOSTFILE and other UGE variables to your environment.
  • Enter: module load quantum-espresso
  • Enter: mpiexec -n $NSLOTS QE executable -inp input file
    where QE executable is a quantum ESPRESSO executable, and input file is the name of your input file.
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