# Example: Ordered and disorderd NiAl

This directory contains files connected to an example illustrating the analysis of the dynamic properties of ordered and disordered samples of NiAl.
The molecular dynamics trajectories that is analyzed here can be downloaded from zenodo (https://zenodo.org/records/16887940) or generated using the GPUMD package.
Please consult the [GPUMD documentation](https://www.gpumd.org) for information on how to compile and run GPUMD.
The necessary `run.in` input file is available in this directory.
Input structures (GPUMD input file `model.xyz`) can be generated using the `prepare-structures.py` script.

The runs use the general-purpose machine-learned potential based on the neuroevolution potential approach presented in [Nature Communications 15, 10208 (2024)](https://doi.org/10.1038/s41467-024-54554-x).
You can retrieve the parameter file from Zenodo via:

  wget https://zenodo.org/records/10081677/files/UNEP-v1-model-without-ZBL.txt

Please note that the runs employ the optional NetCDF extension of GPUMD.
It is possible to use the standard extended-xyz output format (via the `dump_exyz` keyword) but both the execution time and the trajectory files will be multiple times longer.

When using the NetCDF extension the runs should take about 17 to 19 minutes on an A100 or RTX3090 GPU.

The analysis of the trajectory using **dynasor** is illustrated in the notebook.
