GAMESS 17 with Apptainer
- Alan Chapman
- rahull1
- achiquet
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 you should use, follow the steps outlined here - Apptainer usage | Step 1: Identify the Apptainer Image for Use
$ SIMG=gamess_17.09 interactiveExample
$ 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
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.,
If you want to incorporate this workflow into an sbatch job script, you can invoke the apptainer/singularity image in the same way the shortcut does:
Upon execution, it will continue to run inside the container, opening a bash shell ready to receive commands:
Additional Help
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