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Overview
Gamess is available through the NVIDIA NGC Container Catalog, which is NVidia’s official repository of NVIDIA-enabled containers for Apptainer.
Interactive
To find the name of the container to use follow the steps here - https://asurc.atlassian.net/wiki/spaces/RC/pages/1904968271/Apptainer+usage#Step-1%3A-Identify-the-Apptainer-Image-for-Use
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$ SIMG=gamess_17.09 interactive |
Example
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$ SIMG=gamess_17.09.sif interactive Waiting for JOBID 11272717 to start Apptainer> cd /usr/local/bin/gamess Apptainer> ls DEVELOPERS.md Makefile REFS.DOC auxdata config lked INPUT.DOC Makefile.in TESTS.DOC bin gamess.cchem.00.x runall INTRO.DOC PROG.DOC _VERSION_ comp gms-files.csh rungms IRON.DOC README.md actvte.f compall install.info tests Apptainer> |
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Naturally, include the necessary flags and paths for proper execution.
Additional Notes
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SIMG=gamess_17.09 interactive |
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On its execution, it would continue execution in the container, in a bash shell, ready for commands:
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Apptainer> |
Additional Help
If you require further assistance on this topic, please don't hesitate to contact the Research Computing Team. To create a support ticket, kindly send an email to rtshelp@asu.edu. For quick inquiries, you're welcome to reach out via our #rc-support Slack Channel or attend our office hours for live assistance
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