Hello,
I am new to using containers and was wondering if anyone has experience using cp2k singularity container on Expanse or any other resource in the ACCESS ecosystem. If there are any tips, examples, etc. that you would be willing to share, it would be highly appreciated.
Thank you,
If you are new to singularity, I will suggest that you practice runing singularity jobs on your personal device before moving to the HPC. if you can run the jobs on your personal computer you are ready to do same on the HPC.
For your first time on the HPC, start an interactive session on a compute node then
execute the image. Whatever you did with the interactive session can be converted into a batch script et voila!
Some Examples
Start with the tutorial from sylabs
I did play with this tutorial. It was on Comet but you can reproduce on Expanse. Some imges are quite heavy, so you would need to build on your personal computer and copy to Expanse
NVIDIA has this for you cp2k | NVIDIA NGC