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1. 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

2. 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

#!/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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