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| software:gaussian:caviness [2020-08-28 18:34] – [Gaussian on Caviness] anita | software:gaussian:caviness [2020-09-05 18:20] – anita |
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| ====== Gaussian on Caviness ====== | ====== Gaussian and GaussView on Caviness ====== |
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| A template Slurm job submission script for batch Gaussian jobs is available at ''/opt/templates/slurm/applications/gaussian.qs''. Copy and edit the template based on your job's resource needs; the comments in the template describe each Slurm option and environment variable present. At the very least, the Gaussian input file variable must be altered accordingly: | A Slurm job submission script template for batch Gaussian jobs is available at ''/opt/templates/slurm/applications/gaussian.qs''. Copy and edit the template based on your job's resource needs; the comments in the template describe each Slurm option and environment variable present. |
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| | <note tip>It is a good idea to periodically check ''/opt/templates/slurm/applications'' for changes in existing templates, or the addition of new templates, designed to provide the best performance for a particular version of Gaussian on that cluster.</note> |
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| | At the very least, the Gaussian input file variable must be altered accordingly: |
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| <code> | <code> |