Available Versions of CP2K
Version | Module | Available on |
|---|---|---|
9.1-foss-2021b | chem/CP2K/9.1-foss-2021b | Noctua 1, Noctua 2 |
8.2-foss-2021a | chem/CP2K/8.2-foss-2021a | Noctua 1, Noctua 2 |
2023.1-foss-2022b-gcc-openmpi-openblas | chem/CP2K/2023.1-foss-2022b-gcc-openmpi-openblas | Noctua 2 |
This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.
Usage Hints for CP2K
If you need support in using this software or example job scripts please contact pc2-support@uni-paderborn.de.
Noctua 2
An example job script and configuration that has been tuned for the example of a DFT-based MD calculation (with DIIS in OT) for about 1000 atoms in a DZVP-like basis
#!/bin/bash
#SBATCH -t 2:00:00
#SBATCH --exclusive
#SBATCH --ntasks-per-node=32
#SBATCH --cpus-per-task=4
#SBATCH -N 2
#SBATCH -J "cp2k 9.1 test"
export OMP_NUM_THREADS=4
export OMP_PLACES=cores
export OMP_PROC_BIND=true
module reset
module load chem/CP2K/9.1-foss-2021b
srun cp2k.psmp bench.inp
The CP2K simulation executed in the hybrid MPI-OpenMP parallelization might encounter an NaN error. We will update the CP2K installations soon. If you have any problems, please let us know at pc2-support@uni-paderborn.de.