Difference between revisions of "Quantum Espresso"
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== Description ==
== 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.”
''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.


* [http://www.quantum-espresso.org/ Quantum ESPRESSO Home Page]
{{AppStandardHeader|5.1.2|espresso}}
 
== Version ==
 
*5.1.2
 
== Authorized Users ==
 
*<code>CIRCE</code> account holders
 
== Platforms ==
 
*<code>CIRCE</code> cluster


== Running ESPRESSO Jobs on CIRCE ==
== Running ESPRESSO Jobs on CIRCE ==


=== [[Modules]] ===
{{PleaseReadUserGuide}}
 
{{SLURMAppParams}}
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 <code>module add</code> prior to using any executables. See [[Modules]] for more information.


=== Distributed Parallel ===
=== Distributed Parallel ===
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If, for example, you have an ESPRESSO input file named espresso.in, you would set up a submit script like this:
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 Users|SLURM User’s Guide]]. Scripts are provided as examples only. Your SLURM executables, tools, and options will vary.
*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.  


<pre style="white-space:pre-wrap; width:45%; border:1px solid lightgrey; background:#E0E0E0; color:black;">
<pre style="white-space:pre-wrap; width:45%; border:1px solid lightgrey; background:#E0E0E0; color:black;">
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*You can view the status of your job with the “squeue -u <username>” command
*You can view the status of your job with the “squeue -u <username>” command


=== Benchmarks and Tests ===
{{Documentation}}
 
*Quantum Espresso Home Page
The following folders contain input parameters for known ESPRESSO tests:
**http://www.quantum-espresso.org/
 
*Quantum EspressoUser Guide
*/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.pdf
**http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide/ (HTML version)
**http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide/ (HTML version)
{{BKETOR}}
*Quantum Espresso Known Tests
**/apps/espresso/5.1.2/PW/tests
**/apps/espresso/5.1.2/CPV/tests


{{MoreInformation}}
{{MoreInformation}}
{{ReportingBugs}}
{{ReportingBugs}}

Revision as of 18:23, 29 June 2016

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

  • 5.1.2

Authorized Users

  • CIRCE account holders
  • RRA account holders
  • SC account holders

Platforms

  • CIRCE cluster
  • RRA cluster
  • SC cluster

Modules

Quantum Espresso requires the following module file to run:

  • apps/espresso/5.1.2

Running ESPRESSO Jobs on CIRCE

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, 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/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

Documentation

Home Page, User Guides, and Manuals

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

  • Quantum Espresso Known Tests
    • /apps/espresso/5.1.2/PW/tests
    • /apps/espresso/5.1.2/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

Retrieved from "https://wiki.rc.usf.edu/index.php?title=Quantum_Espresso&oldid=672"