All CHPC Software
Current version is 5.0.2.
- Machines: ember, kingpeak
- ember: /uufs/ember.arches/sys/pkg/QE/5.0.2/
- kingspeak: /uufs/kingspeak.peaks/sys/pkg/QE/5.0.2/
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:
- This is a tool to create input files. It is installed in /uufs/chpc.utah.edu/sys/pkg/QE . To start:
Documentation has been moved: https://www.chpc.utah.edu/documentation/software/index.php
This includes a searchable database found: https://www.chpc.utah.edu/
setenv XCRYSDEN_SCRATCH to some directory you create on a scratch system
- J-ICE online (http://j-ice.sourceforge.net/ondemand/index.html); run in web browser (requires Java!).
Also reads QE output files and can follow optimizations, as well as output intermediate structures.
- 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.
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.