Table des matières
OpenMX on Jean Zay
Présentation
OpenMX (Open source package for Material eXplorer) is a nanometric scale material simulation software based on Density Fonctional Theory (DFT), norm-conserving pseudopotentials and localised pseudo-atomic basis set.
Useful links
Available versions
Version | Modules to load | Comments |
---|---|---|
3.9 MPI | openmx/3.9-mpi | CPU version |
Example of the CPU partition usage
Submission script
#!/bin/bash #SBATCH --nodes=1 # Number of nodes #SBATCH --ntasks-per-node=40 # Number of tasks per node #SBATCH --cpus-per-task=1 # Number of OpenMP threads per task #SBATCH --hint=nomultithread # Disable hyperthreading #SBATCH --job-name=openmx # Jobname #SBATCH --output=%x.o%j # Output file %x is the jobname, %j the jobid #SBATCH --error=%x.o%j # Error file #SBATCH --time=10:00:00 # Expected runtime HH:MM:SS (max 20h) ## ## Please, refer to comments below for ## more information about these 4 last options. ##SBATCH --account=<account>@cpu # To specify cpu accounting: <account> = echo $IDRPROJ ##SBATCH --partition=<partition> # To specify partition (see IDRIS web site for more info) ##SBATCH --qos=qos_cpu-dev # Uncomment for job requiring less than 2 hours ##SBATCH --qos=qos_cpu-t4 # Uncomment for job requiring more than 20h (only one node) # Cleans out the modules loaded in interactive and inherited by default module purge # Load the necessary modules module load openmx/3.9-mpi srun openmx input-example.in > output-example.out &