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.

Available versions

Version Modules to load Comments
3.9 MPIopenmx/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 &