Jaguar at the IBM system.

Jaguar from Schrodinger has been installed on the IBM cluster, and is available for users affiliated with The Institute of Chemistry, University of Aarhus.
The easiest way to use Jaguar is via the jobsubmission utillity, subjag. Just type subjag inputfile (where inputfile is the Jaguar command file). The script will automaically create a bacthjob - serial or parallel according to the -p N flag at the commandline - and submit the job to the system.

subjag has some other usefull options:

Usage: subjag [-v] [-m | -M eadr] [-n host] [-o] [-q qexp] [-p N] 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.
   -p CPUs  Allocate the specified number of CPUs to the job.
   -q qexp  Submit to the express queue. For serial jobs only.
   -h       Display this help section.

Online documentation is available:

• Jaguar 5.5 Release Notes
• Jaguar 5.5 Quick Start
• Jaguar 5.5 User Manual

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