...

CP2K is an MPI-parallel application. You can use either mpirun or srun as the job starter for CP2K. If you use the mpirun command, then you need to load apart from loading the corresponding impi or openmpi modules before loading the CP2K module. Also , CPU and/or GPU pinning should be carefully carried out with mpirun.

CP2K Version	Modulefile	Requirement	Support	CPU/GPU	Lise/Emmy
2022.2	cp2k/2022.2	intel/2021.2 (Lise) intel/2022.2 (Emmy)	libint, fftw3, libxc, elpa, scalapack, cosma, xsmm, spglib, mkl, sirius, libvori and libbqb	/	/
2023.1	cp2k/2023.1	intel/2021.2 (Lise) intel/2022.2 (Emmy)	Lise: libint, fftw3, libxc, elpa, scalapack, cosma, xsmm, spglib, mkl, sirius, libvori and libbqb. Emmy: libint, fftw3, libxc, elpa, scalapack, cosma, xsmm, spglib, mkl and sirius.	/	/
2023.1	cp2k/2023.1	openmpi/gcc.11/4.1.4	libint, fftw3, libxc, elpa, elpa_nvidia_gpu, scalapack, cosma, xsmm, dbcsr_acc, spglib, mkl, sirius, offload_cuda, spla_gemm, m_offloading, libvdwxc	/	/

Example Jobscripts

#!/bin/bash 
#SBATCH --time 12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --time=06:00:00
#SBATCH --job-name=cp2k

export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}

module load intel/2021.2 impi/2021.7.1 cp2k/2023.1
srun cp2k.psmp input > output

...

#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --time=06:00:00
#SBATCH --job-name=cp2k

export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}

module load intel/2022.2 impi/2021.6 cp2k/2023.1
srun cp2k.psmp h2o_f36.inpinput > output

Depending on the problem size, it may happen that the code stops with a segmentation fault due to insufficient stack size or due to threads exceeding their stack space. To circumvent this, we recommend inserting in the jobscript:

...