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.”

Quantum ESPRESSO Home Page

Version

5.1.2

Authorized Users

CIRCE account holders

Platforms

CIRCE cluster

Running ESPRESSO Jobs on CIRCE

Modules

Before running a job, you must first set up your environment properly. The module file for version 5.1.2 is:

apps/espresso/5.1.2

To run ESPRESSO on the cluster, ensure that you use module add prior to using any executables. See Modules for more information.

Distributed Parallel

To run ESPRESSO jobs on CIRCE, 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. For help on submitting jobs to the queue, see our SLURM User’s Guide. Scripts are provided as examples only. Your SLURM executables, tools, and options will vary.

#!/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/5.1.2

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

Benchmarks and Tests

The following folders contain input parameters for known ESPRESSO tests:

/apps/espresso/5.1.2/PW/tests
/apps/espresso/5.1.2/CPV/tests

Additional Documentation

User Guide
- http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide.pdf
- http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide/ (HTML version)

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