vibeflow-lammps

LAMMPS molecular dynamics workflows are automated by generating in.case, data files, potentials, dumps, and restarts directly from a 0-caseDict/caseDict mapping. This process applies to atomic, molecular, coarse-grained, and particulate simulations requiring trajectories and thermodynamics.

LAMMPS input files and post-processing scripts are generated automatically from your caseDict configuration. The workflow produces in.case, data.*, potentials, dumps, restarts, and post-processing artifacts while recording versioned run metadata.

Custom LAMMPS styles and packages are supported for particle simulations when needed. The workflow accommodates atomic, molecular, coarse-grained, and particulate simulations, allowing optional custom styles or packages to be integrated into the automated run.

End-to-end LAMMPS simulations with restart capabilities are run by generating inputs, data, potentials, dumps, and restart files from a caseDict. This approach ensures trajectories and thermodynamics are captured while recording versioned artifacts and run metadata.

A minimal LAMMPS workflow verifies caseDict input parsing by generating a simple LJ system from 0-caseDict/caseDict. This quick start confirms that input generation and execution mapping function correctly before running complex molecular dynamics simulations.

LAMMPS coarse-grained models requiring coupling to higher-level CAE workflows need references to LAMMPS documentation and scripts for input generation and post-processing. Development of reusable templates, Python analysis tools, or custom styles may be required to handle specialized coupling requirements.