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CP2K: Difference between revisions
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(--cpus-per-task=$OMP_NUM_THREADS is a requirement for Slurm 22.05) |
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First, log into one of | First, log into one of our clusters and download the needed files with the following commands: | ||
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Below is an example OpenMP/MPI job submission file for the Beluga cluster. To use on other clusters, the number of tasks would have to be adjusted to match the number of cores available on the nodes of that cluster. The performance | Below is an example OpenMP/MPI job submission file for the Beluga cluster. To use on other clusters, the number of tasks would have to be adjusted to match the number of cores available on the nodes of that cluster. The performance changes when threads are used is highly problem dependent, and running the cp2k.psmp executable may actually be slower for some cases, so you must benchmark your code and choose the right option for your particular case. | ||
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