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
$ SIMG=gamess_17.09 interactive
Example
$ 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>
Here you can see all the compiled binaries ready for use. You might alternatively call gamess directly from its location:
Apptainer> /usr/local/bin/gamess/gamess.cchem.00.x YOU MUST ASSIGN GENERIC NAME INPUT WITH A SETENV. EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Wed Dec 13 12:09:16 2023 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% IF YOU WANT A CORE FILE, SET COREFL=.TRUE. IN $SYSTEM. STOP IN ABRT Apptainer>
Naturally, include the necessary flags and paths for proper execution.
Additional Notes
SIMG=gamess_17.09 interactive
The above line is a shorthand command for both interactive as well as apptainer exec .... This means that you may modify this line to match the resources you may need for your compute, e.g.,
interactive -c 24 --mem=128G -t 8:00:00
If you wish to work this workflow into an sbatch jobscript, you can always invoke this apptainer/singularity image like the shortcut does:
exec /usr/bin/apptainer exec -B /scratch/$USER:/scratch/$USER /packages/apps/simg/gamess_17.09.sif /bin/bash
On its execution, it would continue execution in the container, in a bash shell, ready for commands:
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