examples

GPUMD examples

This directory contains small examples for the nep and gpumd executables. They are intended to demonstrate basic input and output workflows rather than provide complete application tutorials.

Compile GPUMD first in src/, then run the appropriate executable from an example directory:

/path/to/nep
# or
/path/to/gpumd

The Python analysis scripts require NumPy and Matplotlib:

python3 -m pip install numpy matplotlib

The Deep Potential and NNAP examples require GPUMD builds with the corresponding optional interfaces enabled. See their individual READMEs and the installation guide.

Examples

Folder	Purpose
nep_train	Train a standard NEP potential for PbTe.
qnep_train	Train a charge-aware qNEP potential for PbTe.
nep_prediction	Use a trained NEP model to predict a dataset.
gpumd_static	Run a one-step static force calculation with NEP.
gpumd_static_qnep	Run a one-step static force calculation with qNEP.
gpumd_dynamic	Run a short NVT molecular-dynamics simulation with NEP.
gpumd_dp_pytorch	Run GPUMD with a DeePMD-kit PyTorch model.
gpumd_nnap	Run GPUMD with an NNAP potential.

Each example has its own README.md with the required files and commands.

For more realistic workflows, see the GPUMD Tutorials repository: https://github.com/brucefan1983/GPUMD-Tutorials