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.
Module and version information are pending
Running parallel ELK jobs¶
MPI ELK jobs¶
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] # Load the elk module # Launch the executable module load elk/22.214.171.124 srun elk MY_ELK_INPUT.in