QuantumATK

You can run QuantumATK for jobs that are too big to run on your local workstation.  There are some specific options you need to have in the job file for it to run properly, especially if it's across more than one node.  Here's a slurm file example - about all you need to adjust is number of nodes/cores and the name of your input file

#!/bin/bash  -l
#SBATCH --nodes=1 --ntasks-per-node=8
#SBATCH --time=10:00:00
#SBATCH --output="GaN_file1.txt"
##
module load intel/18
cd $SLURM_SUBMIT_DIR
/bin/hostname
# For MPI versions of ATK
#
export MKL_NUM_THREADS=1
scontrol show hostnames > ./nodes.$SLURM_JOB_ID
export SNPSLMD_LICENSE_FILE="1781@license.ece.ucsb.edu"
/sw/ece/QuantumATK/QuantumATK-T-2022.03/libexec/mpiexec.hydra -n $SLURM_NTASKS -machinefile ./nodes.$SLURM_JOB_ID /sw/ece/QuantumATK/QuantumATK-T-2022.03/bin/atkpython ./GaN.py