MetalWalls
- Axel Keller
- Robert Schade
Owned by Axel Keller
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 |
|---|---|---|
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