How to use Elk

Software	Version	Cluster
Elk	8.7.10	Dardel

The Elk installation contained in this module was built with support for the programs and libraries Libxc and Wannier90.

To display info on which environment variables are set when loading the module, use

ml PDC/22.06
ml show elk/8.7.10-cpeGNU-22.06

To load the Elk module

ml PDC/22.06
ml elk/8.7.10-cpeGNU-22.06

The species files are found in EBROOTELK/species

Examples are provided in $EBROOTELK/examples

Running on the Batch system

Sample job script to queue an Elk job with 16 MPI ranks, and 8 openMP threads

#!/bin/bash -l
# The -l above is required to get the full environment with modules

# Set the allocation to be charged for this job
# not required if you have set a default allocation
#SBATCH -A <project name>

# The name of the script is myjob
#SBATCH -J myjob

# partition
#SBATCH -p main

# 10 hours wall-clock time will be given to this job
#SBATCH -t 10:00:00

# Number of nodes
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --cpus-per-task=16

ml PDC/22.06
ml elk/8.7.10-cpeGNU-22.06

export OMP_NUM_THREADS=8
export OMP_PLACES=cores
export OMP_PROC_BIND=false
export OMP_STACKSIZE=256M
ulimit -Ss unlimited

echo "Script initiated at `date` on `hostname`"

srun -n 16 elk > out.log

echo "Script finished at `date` on `hostname`"

For information on how to submit jobs on Dardel, see Queueing jobs .

Disclaimer

PDC takes no responsibility for the correctness of results produced with the binaries. Always evaluate the binaries against known results for the systems and properties you are investigating before using the binaries for production jobs.

How to build Elk