> For the complete documentation index, see [llms.txt](https://tu-clausthal.gitbook.io/good-research-practice-in-md-simulations-tuc-swz/llms.txt). Markdown versions of documentation pages are available by appending `.md` to page URLs; this page is available as [Markdown](https://tu-clausthal.gitbook.io/good-research-practice-in-md-simulations-tuc-swz/infrastructures.md).

# Infrastructures

MD projects at SWZ rarely stay on one machine for long. Structures may be prepared on a workstation, test jobs may run locally, production runs move to the SWZ cluster or to HLRN, and analysis often comes back to a laptop or desktop environment. This section brings those pieces together so that researchers can choose the right environment for each part of the workflow.

## Computing Resources

Researchers at TU Clausthal have access to a three-tier computing hierarchy:

1. **Personal PCs and laptops** -- suitable for development, testing, small-scale simulations, and post-processing/visualization
2. **SWZ Rechencluster** -- a shared compute cluster with 5 nodes (up to 64 cores and GPU accelerators per node) operated by the TU Clausthal Rechenzentrum and coordinated by the SWZ
3. **National HPC (HLRN / NHR-Nord\@Göttingen)** -- TOP500 supercomputers "Emmy" and "Grete" for large-scale parallel simulations requiring thousands of cores or GPU acceleration

## Software Tools

The primary software stack for MD simulations includes:

* [**LAMMPS**](/good-research-practice-in-md-simulations-tuc-swz/infrastructures/software-features/lammps.md) -- the main simulation engine for classical MD
* [**Atomsk**](/good-research-practice-in-md-simulations-tuc-swz/infrastructures/software-features/atomsk.md) -- for building and manipulating atomic systems
* [**OVITO**](/good-research-practice-in-md-simulations-tuc-swz/infrastructures/software-features/ovito.md) -- for visualization and analysis of simulation results

Additional software available on the SWZ cluster includes Abaqus, Ansys, Mathematica, MatLab, Anaconda, OpenMPI, and Singularity.