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If you need support in using this software or example job scripts please contact pc2-support@uni-paderborn.de.
Noctua 2
On CPUs
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 |
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#SBATCH -t 2:00:00 |
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#SBATCH --exclusive |
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#SBATCH --ntasks-per-node=32 |
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#SBATCH --cpus-per-task=4 |
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#SBATCH -N 2 |
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#SBATCH -J "cp2k |
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test" |
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export OMP_NUM_THREADS=4 |
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export OMP_PLACES=cores |
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export OMP_PROC_BIND=true |
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module reset |
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module load chem/CP2K/ |
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2023.1-foss |
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-2022b-gcc-openmpi-openblas srun cp2k.psmp bench.inp |
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On GPUs
| Code Block | ||
|---|---|---|
| ||
#!/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
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 |
If you have any problems, please let us know at pc2-support@uni-paderborn.de.
CP2K Testsuite Results
| module | binary |
|---|---|
| 2023.1-foss-2022b-gcc-openmpi-openblas | cp2k.psmp |