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- You need to check if, for your problem, a considerable acceleration is expected. E.g., for the following test cases, a performance degradation has been reported: https://www.cp2k.org/performance:piz-daint-h2o-64, https://www.cp2k.org/performance:piz-daint-h2o-64-ri-mp2, https://www.cp2k.org/performance:piz-daint-lih-hfx, https://www.cp2k.org/performance:piz-daint-fayalite-fist
GPU pinning is required (see the example of a job script below). Don't forget to make executable the script that takes care of the GPU pinning. In the example, this is achieved with:
chmod +x gpu_bind.sh
Using cp2k as a library
Starting from version 2023.2, cp2k has been compiled enabling the option that allows it to be used as a library: libcp2k.a
can be found inside $CP2K_LIB_DIR
.
For more details, please refer to the documentation.
Example Jobscripts
Codeblock | ||||
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#!/bin/bash #SBATCH --time=12:00:00 #SBATCH --nodes=1 #SBATCH --ntasks-per-node=24 #SBATCH --cpus-per-task=4 #SBATCH --job-name=cp2k export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} module load intel/2021.2 impi/2021.7.1 cp2k/2023.2 srun cp2k.psmp input > output |
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