LightAIMD - A lightweight ab initio molecular dynamics simulation program

LightAIMD

- Ubuntu 20.04
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LightAIMD is a lightweight AIMD (ab initio molecular dynamics) simulation program for simulating aperiodic molecular systems, such as biomolecules.

Getting started

You can use the scripts/setup-dev-env.sh script to set up the development environment. The script should work for most modern Ubuntu systems (tested on Ubuntu 18.04, 20.04, and 22.04). Please adapt the script for other Linux distributions.

bash scripts/setup-dev-env.sh

If it doesn't work, you can set up the environment manually by following these instructions.

Compile LightAIMD

To build LightAIMD, simply run (don't omit the parentheses):

(cd src && make clean && make all)

To build the debug version:

(cd src && make clean && make debug)

Tests

bash tests/compare-with-ref-energies.sh
bash tests/compare-with-ref-forces.sh

Run your first simulation

You can run an HF (Hartree-Fock) based simulation:

./hf.exe --bomd --mol sample/h2o.xyz

or you can run a DFT (Density Functional Theory) based simulation:

./dft.exe --bomd --mol sample/h2o.xyz

Here, --bomd stands for Born-Oppenheimer Molecular Dynamics.

Contributing

Please read the development guide and the code of conduct for contributing code.

Follow these instructions for reporting security issues.

License

Copyright (c) Microsoft Corporation. All rights reserved.

Licensed under the MIT license.

Disclaimer

LightAIMD is currently a research project. It is not an officially supported Microsoft product.

Acknowledgements

The repo doesn't contain 3rd party code. It links to the following external libraries:

Besides the above libraries that LightAIMD communicates with, we've learned a lot from the following projects. Thank you!

Owner
Microsoft
Open source projects and samples from Microsoft
Microsoft
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