CP2K Open Source Molecular Dynamics

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====== Howto run CP2K via Shifter ======

Shifter is a open-source software stack that enables users to run custom environments on HPC systems. It is designed to be compatible with the popular Docker container format so that users can easily run Docker containers on HPC systems.

For more information on Shifter see:
  * [[https://www.nersc.gov/research-and-development/user-defined-images/]]
  * [[https://github.com/NERSC/shifter]]

==== Step 1 ====
Note these instructions require at least version [[https://hub.docker.com/layers/cp2k/cp2k/cp2k/dev20220519/images/sha256-a1a9fcb53a981f21caf676e6acccf8cd5e1c3ad65f6284336d3f6aec2245fcf0 | cp2k/cp2k:dev20220519 ]].

Pull an image from our [[https://hub.docker.com/r/cp2k/| repository]] at Docker Hub:

<code>
$ module load shifter
$ shifterimg pull cp2k/cp2k:<version>
 Pulling Image: docker:cp2k/cp2k:<version>, status: READY
 2022-05-20T08:44:03 Pulling Image: docker:cp2k/cp2k:<version>, status: READY
</code>


==== Step 2 ====

Prepare a job file:

<code>
#!/bin/bash
#SBATCH --image=docker:cp2k/cp2k:<version>
#SBATCH --module=mpich
# ... (more sbatch options)

srun shifter --entrypoint cp2k -i H2O-64.inp
</code>

==== Step 3 ====

Submit your job in the usual way:

<code>
$ sbatch jobfile
</code>