Available Versions of xtb
Version | Module | Available on |
|---|---|---|
6.4.1-intel-2021a | chem/xtb/6.4.1-intel-2021a | Noctua 1 |
6.2.3-GCC-11.2.0 | chem/xtb/6.2.3-GCC-11.2.0 | Noctua 2 |
6.2.3-GCC-10.2.0 | chem/xtb/6.2.3-GCC-10.2.0 | Noctua 1 |
6.2.3-foss-2020b | chem/xtb/6.2.3-foss-2020b | Noctua 1 |
6.2.3-foss-2019b | chem/xtb/6.2.3-foss-2019b | Noctua 1 |
This table is generated automatically. If you need other versions please contact pc2-support@uni-paderborn.de.
Usage Hints for xtb
If you need support in using this software or example job scipts please contact pc2-support@uni-paderborn.de.
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=10:00:00
#SBATCH --exclusive
#
# load xtb
#
module reset
module load chem
module load chem/xtb/6.2.3-GCC-11.2.0
#
# increase the stack memory size (to 4GB) for calculation of large molecules
#
ulimit -s unlimited
export OMP_STACKSIZE=4G
#
# run xtb computation
# (caffeine.xyz: the molecular structure of caffeine)
#
xtb caffeine.xyz --opt