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This project contains job and submit scripts to run and analyze Molecular Dynamics (MD) simulations on High Performance Computing (HPC) clusters. Most of the scripts are job scripts for the Slurm (Simple Linux Utility for Resource Management) Workload Manager.
This project only contains batch scripts and Python scripts that submit these batch scripts to Slurm. It does not contain the actual simulation and analysis software that is evoked in the batch scripts!
The scripts of this project are designed to run on the Palma2 ("Paralleles Linux-System für Münsteraner Anwender") HPC cluster of the University of Münster and on the Bagheera HPC cluster of the research group of Professor Heuer. However, it should be easy to adopt them to any other HPC system that runs Slurm if needed.
The complete documentation of hpcss including installation and usage instructions can be found here.
If you have any questions, feel free to use the Question&Answer forum on GitHub. If you encounter a bug or want to request a new feature, please open a new Issue.
hpcss is free software: you can redistribute it and/or modify it under the terms of the MIT License.
hpcss is distributed in the hope that it will be useful, but WITHOUT WARRANTY OF ANY KIND. See the MIT License for more details.