Gaussian 03 at the Grendel cluster.

Gaussian 03 Rev. D.01 is installed on the Grendel -cluster, and is available for all users affiliated with The University of Aarhus.
The easiest way to use G03 is via the 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 value assigned to %NprocLinda and %NprocShared in the inputfile - and submit it the job to the system. If only %NprocLinda is specified, f.ex.

  %NprocLinda=4

it will cause the job to use 1 CPUcore on 4 different nodes (that is a 4-way parallel job).
If both %NprocLinda and %NprocShared is specified, f.ex.

  %NprocLinda=2
  %NprocShared=4

the job will use 4 CPUcores on 2 different nodes (that is a 8-way parallel job).

subg03 has some other usefull options:

Usage: subg03 [options] 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.
   -S         Working directory on scratchfilesystem (Preferred).
   -pbs 'opt' Submit job with 'opt' qsub-options. (Must be surrounded by ').
   -q queue   Submit the job to queue. Default is q8.
   -r [D|E]   Use Gaussian 03 rev. D or E. Default is E
   -h         Display this help section.

When specifying a queue the user must ensure that the %NprocShared value match the number of CPUs available pr. node in that queue. F.ex. will %NprocShared=4 and -q q2 inevitably block the job.

GaussView is also available for users affiliated with the University of Aarhus. 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 Grendel with X11-forwarding enabled: ssh -X grendel.cscaa.dk (On new ssh-clients you must use the flag -Y instead of -X).

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