xtb
- Robert Schade
- Axel Keller
- xinwu
Owned by Robert Schade
Description
xtb - An extended tight-binding semi-empirical program package.
More information
- Homepage: https://xtb-docs.readthedocs.io
Available Versions of xtb
Version | Module | Available on |
|---|---|---|
6.5.1-foss-2022a | chem/xtb/6.5.1-foss-2022a | Noctua 1, Noctua 2 |
6.2.3-GCC-11.2.0 | chem/xtb/6.2.3-GCC-11.2.0 | Noctua 1, Noctua 2 |
This table is generated automatically. If you need other versions please click 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 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=cafe
#SBATCH --nodes=1
#SBATCH --ntasks=8
#SBATCH --time=00:20:00
#
# load xtb
#
module reset
module load chem
module load chem/xtb/6.5.1-foss-2022a
#
# increase the stack memory size (to 8GB) for large molecule
#
ulimit -s unlimited
export OMP_STACKSIZE=8G
#
# run xtb computation
# (caffeine.xyz: molecular structure of caffeine)
#
xtb caffeine.xyz --opt