Skip to content

LAMMPS Interface

RuNNer 2.0 features a direct interface to LAMMPS, enabling efficient molecular dynamics simulations with high-dimensional neural network potentials.

For detailed build instructions, pair style usage, keywords, and examples, see the pair_style runner documentation.

Prerequisites

By default, LAMMPS will pull in and compile the latest version of the RuNNer main branch during the build process of PKG_ML-RUNNER. If you wish to build with a custom RuNNer library, RuNNer 2.0 must be built from source before building LAMMPS with the RuNNer interface. The RuNNer library path must be set in LIBRARY_PATH and LD_LIBRARY_PATH (see RuNNerASE docs for details on these variables).