Marty Kandes, from SDSC User services, maintains a list of pre-built containers which are specifically designed to run on Expanse. They are hosted on the Github container registry at:
https://github.com/users/mkandes/packages/container/package/naked-singularity
See on the repository the list of currently available image types, among which are anaconda, tensorflow, gromacs, spark and many more.
For example see the Ubuntu-based PyTorch containers.
These containers are already in a .sif file format suitable for Singularity. Therefore Singularity is only downloading them, so we can run the pull command from the login node:
$ module load singularitypro
$ singularity pull oras://ghcr.io/mkandes/naked-singularity:pytorch-1.10.2-ubuntu-20.04-cuda-11.2-mlnx-ofed-4.9-4.1.7.0-openmpi-4.1.3
The container is large, so downloading will take some time:
$ du -h naked-singularity_pytorch-1.10.2-ubuntu-20.04-cuda-11.2-mlnx-ofed-4.9-4.1.7.0-openmpi-4.1.3.sif
9.3G naked-singularity_pytorch-1.10.2-ubuntu-20.04-cuda-11.2-mlnx-ofed-4.9-4.1.7.0-openmpi-4.1.3.sif