mat-lammps-md

What problem does it solve?

This Skill prevents brittle, conflict-prone setup when running GPU-accelerated LAMMPS molecular dynamics using MLIP backends (MACE, MatGL/CHGNet, FairChem), by enforcing isolated build/runtime environments per backend.

Core Features & Use Cases

• MLIP-isolated LAMMPS binaries: builds a backend-matched lmp executable using an isolated conda environment to avoid Python/Torch/stack conflicts.
• GPU/Kokkos compatibility: detects GPU compute capability and selects the correct KOKKOS_ARCH_* flag for stable GPU performance.
• Backend-correct execution: ensures strict binary–environment pairing so you never cross-run MACE/MatGL/FairChem binaries in the wrong runtime env.
• Use case: run a repeatable melt-quench MD protocol (via the provided MACE example) or perform an MLIP-based adsorption/scan study using the backend-specific workflow and outputs.

Quick Start

Run a backend-matched LAMMPS MLIP molecular dynamics build by selecting the MLIP backend from the foundation-potential guide, building the corresponding isolated LAMMPS binary with the matching Kokkos arch flag, and then running that same binary inside its matching conda environment.