How to use Elk¶
Software
|
Version
|
Cluster
|
---|---|---|
Elk
|
9.2.12
|
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/23.03
ml show elk/9.2.12-cpeGNU-23.03
To load the Elk module
ml PDC/23.03
ml elk/9.2.12-cpeGNU-23.03
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
# 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/23.03
ml elk/9.2.12-cpeGNU-23.03
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.