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.
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.
OpenMX was initiated by the Ozaki group in 2000.
On HPC2N we have OpenMX available as a module on Abisko.
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
Submit the script with sbatch <scriptname>. More information about batchscripts here.