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| CP2K Version | Modulefile | Requirement | Support | CPU/GPU | Lise/Emmy |
|---|---|---|---|---|---|
| 2022.2 | cp2k/2022.2 |
| libint, fftw3, libxc, elpa, scalapack, cosma, xsmm, spglib, mkl, sirius, libvori and libbqb |  /  | / |
| 2023.1 | cp2k/2023.1 |
| 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 | | libint, fftw3, libxc, elpa, elpa_nvidia_gpu, scalapack, cosma, xsmm, dbcsr_acc, spglib, mkl, sirius, offload_cuda, spla_gemm, m_offloading, libvdwxc |
|
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Remark: cp2k needs special attention when running on GPUs.
- 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.shExample Jobscripts
| Codeblock | ||||
|---|---|---|---|---|
| ||||
#!/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 |
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