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.
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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
| Code Block | ||
|---|---|---|
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#!/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 test" export OMP_NUM_THREADS=4$SLURM_CPUS_PER_TASK export OMP_PLACES=cores export OMP_PROC_BIND=true module reset module load chem/CP2K/2023.1-foss-2022b-gcc-openmpi-openblas srun cp2k.psmp bench.inp |
On NVIDIA GPUs
| Code Block |
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#!/bin/bash
#SBATCH -t 2:00:00 |
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#SBATCH --ntasks-per-node= |
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1 #SBATCH --cpus-per-task= |
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32 #SBATCH --gres=gpu:a100:1 #SBATCH -N |
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1 #SBATCH -J "cp2k test" export OMP_NUM_THREADS= |
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$SLURM_CPUS_PER_TASK export OMP_PLACES=cores export OMP_PROC_BIND=true module reset module load chem/CP2K/2023.1-foss-2022b-gcc-openmpi-openblas-cuda srun cp2k.psmp bench.inp |
If you have any problems, please let us know at pc2-support@uni-paderborn.de.
CP2K Testsuite Results
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CP2K Testsuite Results
Module | Binary | Test run/Test successful |
|---|---|---|
2023.1-foss-2022b-gcc-openmpi-openblas | cp2k.psmp | 3921/3921 |
2023.1-foss-2022b-gcc-openmpi-openblas-cuda | cp2k.psmp |
If you have any problems, please let us know at pc2-support@uni-paderborn.de.