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| software:gaussian:caviness [2020-08-28 18:34] – [Gaussian on Caviness] anita | software:gaussian:caviness [2023-06-27 11:22] (current) – 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: | <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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| | 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: |
| |
| <code> | <code> |
| </code> | </code> |
| |
| The fix described on [[https://ps.uci.edu/greenplanet/Gaussian%20OSX%20error | using Gaussian Remotely via Mac OS X]] resulted in no more crash. The ''enable_iglx'' flag is documented more extensively in [[https://www.visitusers.org/index.php?title=Re-enabling_INdirect_glx_on_your_X_server|Re-enabling INdirect GLX on your X server]]. | or you may experience a "blank white square" X-window on the display rather than opening all the corresponding GUI X-windows for gview. |
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| | The fix described on [[https://ps.uci.edu/greenplanet/Gaussian%20OSX%20error | using Gaussian Remotely via Mac OS X]] resulted in no more crash nor the "blank white square" X-window. The ''enable_iglx'' flag is documented more extensively in [[https://www.visitusers.org/index.php?title=Re-enabling_INdirect_glx_on_your_X_server|Re-enabling INdirect GLX on your X server]]. |