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xTB

A materials science program for structure optimization, energy calculations, and molecular dynamics.

Homepage Version(s): 6.5.1

xTB requires an environment module

In order to use xTB, you must first load the appropriate environment module: 

module load gnu

Using xTB on the HPC#

To use xTB on the HPC, load the appropriate module:

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$ module load gnu

Once the module is loaded, you can run xtb from the command line:

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$ xtb <input_file> [options]

Example: Run xTB with GFN2-xTB#

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$ xtb h2o.xyz --gfn 2

This command runs an xTB calculation on h2o.xyz using the GFN2 (Geometry, Frequency, Noncovalent interactions — version 2) method.

Example Slurm Submit Script#

Below is an example SLURM batch script to run xTB on one node with 16 cores for one hour:

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#!/bin/bash
#SBATCH -J "xTB Job"
#SBATCH -A genacc_q
#SBATCH -t 01:00:00
#SBATCH -N 1
#SBATCH -n 16

module load gnu

xtb h2o.xyz --gfn 2

Additional Resources#

Refer to the official xTB documentation for detailed explanations of command-line options, input formats, and advanced features.