Gamess Overview

Gamess is available through the NVIDIA NGC Container Catalog, which is NVidia’s official repository of NVIDIA-enabled containers for Apptainer.

Interactive

Use the instructions listed here to identify the apptainer filename to use.

$ SIMG=gamess_17.09 classic-interactive

Example

$ SIMG=gamess_17.09.sif classic-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 classic-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 want to incorporate this workflow into an sbatch job script, you can invoke the apptainer/singularity image in the same way the shortcut does:

exec /usr/bin/apptainer exec -B /scratch/$USER:/scratch/$USER /packages/apps/simg/gamess_17.09.sif /bin/bash

Upon execution, it will continue to run inside the container, opening a bash shell ready to receive commands:

Apptainer>