The University of Texas’ newest supercomputer Frontera currently requires the following modules loaded for Apptainer images/containers based on the mvapich infiniband (ib) base images–particularly for any containerized programs that intend to use MPI.

Researchers moving their Apptainer images between TACC HPC systems, or building container images specifically for individual systems, may need to adapt their sbatch scripts to accommodate differences between default environments and infrastructures on the various available clusters.

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export MV2_SMP_USE_CMA=0
module unload xalt
module load tacc-apptainer
module load mvapich2-x  # for frontera

# ...

singularity run $CONTAINERPATH aprep --np 1120 --partmesh  # short non-parallel task
singularity run $CONTAINERPATH aprep --np 1120 --prepall # short non-parallel task
ibrun singularity run $CONTAINERPATH pmodel # large queued parallel multi-node task

Things to note:

1. The more current/up-to-date “tacc-apptainer” module loaded rather than the older “tacc-singularity” module found on Stampede2.
2. New exported environment variable that was not necessary when calling mvapich-based (psm2) images intended to be run with the “tacc-singularity” module.
3. Compatible “mvapich2” module on Frontera is called “mvapich2-x”.
4. You can still use singularity or ibrun singularity exec commands if you want, despite loading the tacc-apptainer module.

This post updates and extends previous posts describing containerization of the 3rd generation spectral wave model SWAN as a container image, creating an container image file from an existing local docker image, early attempts at migrating Docker WRF models to use on HPC. All related to Singularity or Apptainer container use at the Texas Advanced Computing Center (TACC). See tag tacc and category for related content.