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If you need support in using this software or example job scipts please contact pc2-support@uni-paderborn.de.
Noctua 1 and Noctua 2
Example Slurm job script for the geometry optimization of caffeine molecule is given below.
- Slurm job script
#!/usr/bin/env bash
#SBATCH --job-name=xtb_cafe
#SBATCH --nodes=1
#SBATCH --time=10:00:00ntasks=8
#SBATCH --exclusivetime=00:20:00
#
# load xtb
#
module reset
module load chem
module load chem/xtb/6.25.31-GCC-11.2.0foss-2022a
#
# increase the stack memory size (to 4GB8GB) for calculation of large moleculesmolecule
#
ulimit -s unlimited
export OMP_STACKSIZE=4G8G
#
# run xtb computation
# (caffeine.xyz: the molecular structure of caffeine)
#
xtb caffeine.xyz --opt
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