Gaussian 03 at the IBM system.

Gaussian 03 Rev. D.01 has been installed on the IBM cluster, and is available for all users affiliated with The University of Aarhus.
The easiest way to use G03 is via the new jobsubmission utillity, subg03. Just type subg03 inputfile (where inputfile is the Gaussian command file). The script will automaically create a bacthjob - serial or parallel according to the %nproc directive in the inputfile - and submit the job to the system.

subg03 has some other usefull options:

Usage: subg03 [-v] [-m | -M eadr] [-n host] [-o] [-q qexp] inputfile
Options:
   -v       Display, but don't submit, the job.
   -m       Send mail when the job has finished.
   -M eadr  Send mail to eadr when the job has finished.
   -n host  Run the job on the specified host.
   -o       Send errors to a file. Otherwise discard errors.
   -q qexp  Submit to the express queue. For serial jobs only.
   -h       Display this help section.

GaussView is also available for users affiliated with the University of Aarhus. GaussView has been installed on Sleipner (the interactive node in the IBM cluster). To run GaussView, just type rungv at the prompt. As it is a graphical application it requires access to your X-server, so ensure that you are connecting to Sleipner with X11-forwarding enabled: ssh -X sleipner.cscaa.dk If this doesn't work, try: ssh -Y sleipner.cscaa.dk

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