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All CHPC Software

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Current version is 5.0.2.

  • Machines: ember, kingpeak
  • Location:
    • ember: /uufs/ember.arches/sys/pkg/QE/5.0.2/
    • kingspeak: /uufs/kingspeak.peaks/sys/pkg/QE/5.0.2/

The website for QE is http://www.quantum-espresso.org.  GPU versions are available, please contact the CHPC help desk at issues@chpc.utah.edu if you need access to these versions.

Scratch recommendations: For multi-node jobs, network scratch is required. Use /scratch/ibrix/chpc_gen (ember) or /scratch/kingspeak/serial (kinsgpeak). For single node jobs, /scratch/local will give better performance using QE.

Also installed is the GIPAW package for calculation of NMR shielding:

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There are also several related tools/utilities that may be of use:

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  • This is a tool to create input files.  It is installed in /uufs/chpc.utah.edu/sys/pkg/QE .  To start:
    /uufs/chpc.utah.edu/sys/pkg/QE/pwgui &

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Documentation has been moved: https://www.chpc.utah.edu/documentation/software/index.php

This includes a searchable database found: https://www.chpc.utah.edu/

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software/

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 setenv XCRYSDEN_SCRATCH to some directory you create on a scratch system
 $XCRYSDEN_TOPDIR/xcrysden &

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  • Some python scripts are available for trajectory analysis and file conversions on vc-relax output from QE. Contact Albert through the CHPC helpdesk if you are in need of these scripts.

To Use:

Example PBS scripts and test files for version 5.0.2 can be found at the following paths:

  • ember: ls /uufs/ember.arches/sys/pkg/QE/examples/
  • kingspeak: ls /uufs/kingspeak.peaks/sys/pkg/QE/examples/

If you plan on using these example files, make sure to change paths accordingly for working directories, etc.

 

 

 

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