MetalWalls

Description

MetalWalls (MW) is a molecular dynamics code dedicated to the modelling of electrochemical systems. Its main originality is the inclusion of a series of methods allowing to apply a constant potential within the electrode materials. See also https://gitlab.com/ampere2/metalwalls/-/wikis/home

Available Versions of MetalWalls

Version	Module	Available on

Version	Module	Available on
21.06.1-foss-2023b	chem/MetalWalls/21.06.1-foss-2023b	Noctua 2

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

Usage Hints for MetalWalls

If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.

A generic job script for MetalWalls is:

#!/bin/bash
#SBATCH -N [Number of nodes]
#SBATCH --ntasks-per-node=[Number of MPI-ranks per node]
#SBATCH --cpus-per-task=1
#SBATCH -t 1-0

module reset
module load chem/MetalWalls/21.06.1-foss-2023b
srun mw