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Using Gaussian 09 with the Windows Batch System


Please note: The usage of gaussian 09 on the windows cluster is still in the evaluation process and we can provide only limited support for this. Since we've got no no expertise in using gaussian we're looking forward for your feedback. If you have questions or experience trouble when trying to use gaussian, please contact us at servicedesk@rz.rwth-aachen.de.

 

Submitting a gaussian job to the Windows Batch System

  1. Open Microsoft HPC Job Manager. In the Actions pane, select "New Job"
  2. In the job details pane, specify an job name and your job resources. Please notice the Known limitations below!
  3. change to the task list tab and klick"add"
  4. enter a commandline similar to the following: \\cifs\cluster\software\gaussian\g09w\g09.exe inputfile.inp outputfile.out
  5. Enter a working directory. Note that you have to specify a UNC Format e.g. h:\mydir -> \\cifs\cluster\home\%username%\mydir
  6. Klick "Save" and "Submit"

 

Notes:

  • The number of Cores must be specified also in your input file using the "%nprocshared=" value
  • You can specify an additional local scratch directory which might be faster by specifying the "/scrdir=<yourscratchpath>" parameter in the commandline e.g.

\\cifs\cluster\software\gaussian\g09w\g09.exe inputfile.inp outputfile.out /scrdir=c:\users\%username%\temp

 

Known limitations:

  • During interactive use of Gaussian 09 it is impossible to save the file-> preferences dialog for later usage to the ini file.
  • It is only possible to specify a maximum amount of 1700MB for "%mem=" in your input file
  • Since Gaussian does only shared memory parallization, you have to specify a socket (1-4 cores usable) as resource in the job scheduler wizard if you intend to use more than 1 core

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