Skip to content

Elk

Elk is an open-source all-electron full-potential linearised augmented-plane wave (LAPW) code for DFT calculations of solids.

Loading the module

module load Elk/7.2.42-intel-2022a-hybrid

Elk modules come in three parallelism variants:

Suffix Parallelism Use case
-hybrid MPI + OpenMP Best efficiency for multi-node jobs
-mt OpenMP only Single-node jobs
(none) MPI only Multi-node without OpenMP

To see all installed versions across clusters, check the software catalog or run module spider Elk.

Expand to see all available modules on each cluster

Not available on this cluster.
Elk/6.3.2-intel-2019b Elk/7.2.42-foss-2021a
Elk/4.3.6-intel-2017b Elk/4.3.6-intel-2017b-hybrid Elk/4.3.6-intel-2017b-mt
Elk/5.2.14-intel-2017b Elk/5.2.14-intel-2017b-hybrid Elk/5.2.14-intel-2017b-mt
Elk/6.8.4-intel-2019b Elk/6.8.4-intel-2019b-hybrid Elk/6.8.4-intel-2019b-mt
Elk/7.2.42-foss-2021a

Batch job examples

elk.slurm
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=elk
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=8
#SBATCH --cpus-per-task=6
#SBATCH --mem=200G
#SBATCH --time=24:00:00
#SBATCH --output=%x.%j.out
#SBATCH --error=%x.%j.err

module load Elk/7.2.42-intel-2022a-hybrid

export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}

srun elk
elk.slurm
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=elk
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=48
#SBATCH --mem=200G
#SBATCH --time=24:00:00
#SBATCH --output=%x.%j.out
#SBATCH --error=%x.%j.err

module load Elk/7.2.42-intel-2022a-mt

export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}

elk
elk.slurm
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=elk
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=48
#SBATCH --cpus-per-task=1
#SBATCH --mem=200G
#SBATCH --time=24:00:00
#SBATCH --output=%x.%j.out
#SBATCH --error=%x.%j.err

module load Elk/7.2.42-intel-2022a

srun elk

See also