[CP2K-user] [CP2K:18848] Running cp2k using singularity container

AkS aham.arunsharma at gmail.com
Thu May 25 04:37:37 UTC 2023


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,

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