DFTB+
- Axel Keller
- xinwu
Available Versions of DFTB+
Version | Module | Available on |
|---|---|---|
22.2-intel-2021b | phys/DFTB+/22.2-intel-2021b | Noctua 1, Noctua 2 |
This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.
Usage Hints for DFTB+
If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.
Noctua 1 and Noctua 2
The following is an example SLURM jobscript using the DFTB+ module (see the table above) to run a molecular dynamics simulation of SiH surface. The DFTB+ input file for SiH surface can be found here. The Slater-Koster files can be downloaded from here. Please feel free to adapt the example SLURM jobscript for your own DFTB+ computation.
#!/usr/bin/env bash
#SBATCH --nodes=1
#SBATCH --ntasks=4
#SBATCH --cpus-per-task=4
#SBATCH --threads-per-core=1
#SBATCH --time=00:20:00
#SBATCH --job-name=SiH
#SBATCH --partition=normal
#
# This compute job launches 4 MPI tasks on one compute node.
# Each task uses 4 CPU cores for 4 OpenMP threads (one thread per core).
# Please feel free to adapt the options for your own DFTB+ computation.
#
module reset
module load phys/DFTB+/22.2-intel-2021b
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
ulimit -s unlimited
srun dftb+
Because of some bugs in the DFTB+ version 22.2 the build script for the latest DFTB+ branch in GitHub is created as the phys/DFTB+/latest-intel-2021b module. You can load this module file and easily build the latest DFTB+ by the commands below.
module reset; module load phys/DFTB+/latest-intel-2021b
build_DFTBPlus.sh [INSTALL-DIR-FOR-DFTB+]