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| software:gaussian:caviness [2020-09-10 11:24] – [GaussView] anita | software:gaussian:caviness [2023-06-27 11:22] (current) – anita |
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| ====== Gaussian and GaussView on Caviness ====== | ====== Gaussian and GaussView on Caviness ====== |
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| 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. | <WRAP center round important 60%> |
| | The University of Delaware owns a site license to Gaussian software. Only cluster accounts using a UDelNet Id are covered by that license and have access to the software described on this page. All users -- including HPC guest accounts -- are free to [[abstract:darwin:install_software:workgroup-sw|install their own copies]] of Gaussian software, either from [[https://gaussian.com/g16/g16_plat.pdf|binary packages]] or by compiling from source (Portland Group compilers are available to all cluster users). |
| | </WRAP> |
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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> | A Slurm job submission script template for batch Gaussian jobs is available at ''/opt/shared/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/shared/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: | At the very least, the Gaussian input file variable must be altered accordingly: |