National Service for Computational Chemistry Software
Help
Hardware Support
All hardware problems should be reported to the support staff at STFC RAL (email columbus@hpc-support.rl.ac.uk).
Software Support
All problems with the Chemistry software applications should be reported to the NSCCS staff (email helen.tsui@imperial.ac.uk).
Running jobs on NSCCS machines
Runscripts (e.g. runadf2009, rung09) are available for all the Chemistry software packages on Magellan. These are installed in $CHEM on Magellan.
Each runscript has a man page and users are strongly advised to read this before running jobs. The man pages can be viewed by typing "man" followed by the name of the runscript e.g. "man rung09"
Jobs should be run through the LSF batch queuing system. Detailed information about how to do this can be found in the NSCCS User Guide.
Click here for a full list of runscripts and the hardware on which they run.
Further information
More information on how to use some of the software packages can be found on the NSCCS website under Software Introduction.
The NSCCS User Guide provides users with the information they will need to access the NSCCS machines and use the computing resources provided by the NSCCS.