Running cp2k using singularity container

[AkS]

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. I found the container for v. 9.1.0 at https://catalog.ngc.nvidia.com/orgs/hpc/containers/cp2k.  I intend to use the container in an HPC setting that uses slurm scheduler. 

If there are any tips, examples, tutorials, etc. that anyone would be willing to share, it would be highly appreciated.

Thank you,

[Krack Matthias]

The regression tests of the CP2K dashboard are all built and run using docker containers:

https://github.com/mkrack/cp2k/tree/master/tools/docker

 

Alternatively, you can directly build CP2K with apptainer (formerly singularity):

https://github.com/mkrack/cp2k/tree/master/tools/apptainer

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