ELK

Warning

The ARCHER2 Service is not yet available. This documentation is in development.

ELK is an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features. It was written originally at Karl-Franzens-Universitt Graz as a milestone of the EXCITING EU Research and Training Network.

Using ELK on ARCHER2

ELK is freely available to all users on ARCHER2.

Warning

Module and version information are pending

Running parallel ELK jobs

MPI ELK jobs

Warning

This script is provisional and requires verification

#!/bin/bash

# Request 512 MPI tasks (4 nodes at 128 tasks per node) with a
# maximum wall clock time limit of 20 minutes.
# Replace [budget code] with your account code, e.g.,
# '--account=t01-brenda'

#SBATCH --job-name=elk_job
#SBATCH --nodes=4
#SBATCH --ntasks=512
#SBATCH --tasks-per-node=128
#SBATCH --cpus-per-task=1
#SBATCH --time=00:20:00

#SBATCH --account=[budget code]
#SBATCH --partition=standard
#SBATCH --qos=standard

# Load the elk module
# Launch the executable

module load elk/1.2.3.4
srun elk MY_ELK_INPUT.in

Mixed MPI/OpenMP ELK jobs

Hints and Tips

Compiling ELK