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xtb 

xtb 

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

Version

Module

Available on

6.6.1-gfbf-2023a

chem/xtb/6.6.1-gfbf-2023a

Noctua 2

6.5.1-foss-2022a

chem/xtb/6.5.1-foss-2022a

Noctua 2

6.2.3-GCC-11.2.0

chem/xtb/6.2.3-GCC-11.2.0

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 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

Further information