howto:static_calculation
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howto:static_calculation [2019/03/10 22:04] – [Running the Calculation] 157.193.1.193 | howto:static_calculation [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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before running a new calculation. | before running a new calculation. | ||
- | On the Ghent University clusters, it is advisable to wrap this command in | ||
- | a job-script and use the '' | ||
- | A minimal job-script file named e.g. '' | ||
- | < | ||
- | #!/bin/bash | ||
- | # | ||
- | #PBS -N static_calculation | ||
- | #PBS -l walltime=00: | ||
- | #PBS -l nodes=1: | ||
- | # | ||
- | |||
- | ulimit -s unlimited | ||
- | module load vsc-mympirun | ||
- | module load CP2K | ||
- | |||
- | cd $PBS_O_WORKDIR | ||
- | mympirun cp2k.popt -i Si_bulk8.inp -o Si_bulk8.out | ||
- | </ | ||
- | It requests 10 minutes of compute time on 2 computing cores of 1 worker node (adjust accordingly). | ||
- | |||
- | This job-script can then be submitted to the clusters via the command: | ||
- | < | ||
- | qsub RunCP2K.sh | ||
- | </ | ||
===== Obtaining the Results ===== | ===== Obtaining the Results ===== | ||
After the job has finished, we should obtain the following files: | After the job has finished, we should obtain the following files: |
howto/static_calculation.1552255457.txt.gz · Last modified: 2020/08/21 10:15 (external edit)