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#!/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+
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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.
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module reset; module load phys/DFTB+/latest-intel-2021b
build_DFTBPlus.sh [INSTALL-DIR-FOR-DFTB+] |