howto:shifter
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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:
This tutorial is out of date and needs to be revised.
Step 1
Pull the latest image from our repository at Docker Hub:
$ module load shifter $ shifterimg pull cp2k/cp2k:trunk 2017-07-26T16:32:30 Pulling Image: docker:cp2k/cp2k:trunk, status: READY
Step 2
Prepare a job file:
#!/bin/bash -l #SBATCH --image=docker:cp2k/cp2k:trunk # ... (more sbatch options) module load shifter srun shifter cp2k.psmp -i test.inp -o test.out
Step 3
Submit your job in the usual way:
$ sbatch jobfile
howto/shifter.1527619853.txt.gz · Last modified: 2020/08/21 10:15 (external edit)