OpenMX

Software name: 
OpenMX
Policy 

OpenMX is available to users at HPC2N under the condition that published work include citation of the program. OpenMX is Free Software, available under the GNU General Public License.

General 

OpenMX (Open source package for Material eXplorer) is a software package for nano-scale material simulations based on density functional theories, norm-conserving pseudopotentials, and pseudo-atomic localized basis functions.

Description 

OpenMX was initiated by the Ozaki group in 2000.

Availability 

On HPC2N we have OpenMX available as a module on Abisko.

Usage at HPC2N 
To use the openmx module, add it to your environment:
module add openmx

Openmx is built as a MPI/OpenMP hybrid.

Submit file example

Below is a simple example of how to run openmx on Abisko.
(Select settings for -n and -c based on which system is being used, if other cluster than Abisko).

#!/bin/bash
#SBATCH -A <your-project-id>
#SBATCH -J <your-jobname>
#SBATCH -t 01:00:00
#SBATCH -n 192
#SBATCH -c 6

module add openmx

nt=1
if [ -n "$SLURM_CPUS_PER_TASK" ]; then
    nt="$SLURM_CPUS_PER_TASK"
fi

export OMP_NUM_THREADS=$nt

srun --cpu_bind=cores openmx Methane.dat -nt $nt
Basic testing suggests that best performance is achieved with -c 2 on Abisko.
Submit the script with sbatch <scriptname>. More information about batchscripts here.
Updated: 2019-10-09, 14:42