Quantum Espresso

Description

From the Quantum ESPRESSO website: 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.

Version

  • 6.2.1

Authorized Users

  • CIRCE account holders
  • SC account holders

Platforms

  • CIRCE cluster
  • SC cluster

Modules

Quantum Espresso requires the following module file to run:

  • apps/espresso/6.2.1

Running Quantum Espresso on CIRCE/SC

The Quantum Espresso user guide is essential to understanding the application and making the most of it. The guide and this page should help you to get started with your simulations. Please refer to the Documentation section for a link to the guide.

  • Note on CIRCE: Make sure to run your jobs from your $WORK directory!
  • Note: Scripts are provided as examples only. Your SLURM executables, tools, and options may vary from the example below. For help on submitting jobs to the queue, see our SLURM User’s Guide.

Distributed Parallel

To run ESPRESSO jobs on CIRCE/SC, users will need to submit their jobs to the scheduling environment.

If, for example, you have an ESPRESSO input file named espresso.in, you would set up a submit script like this:

  • The script below (for testing, name it “espresso-test.sh”) can be copied into your job directory (the folder with your input files) and modified so that you can submit batch processes to the queue.
#!/bin/bash
#
#SBATCH --comment=espresso-test
#SBATCH --ntasks=4
#SBATCH --job-name=espresso-test
#SBATCH --output=output.%j.espresso-test
#SBATCH --time=01:00:00

#### SLURM 4 processor ESPRESSO test to run for 1 hour.

module purge
module load apps/espresso/6.2.1

mpirun pw.x -in espresso.in

 
Next, you can change to your job’s directory, and run the sbatch command to submit the job:

[user@login0 ~]$ cd my/jobdir
[user@login0 jobdir]$ sbatch ./espresso-test.sh
  • You can view the status of your job with the “squeue -u <username>” command

Documentation

Home Page, User Guides, and Manuals

Benchmarks, Known Tests, Examples, Tutorials, and Other Resources

  • Quantum Espresso Known Tests
    • /apps/espresso/6.2.1/PW/tests
    • /apps/espresso/6.2.1/CPV/tests

More Job Information

See the following for more detailed job submission information:

Reporting Bugs

Report bugs with Quantum Espresso to the IT Help Desk: rc-help@usf.edu