Run bash run.sh in a fresh extracted directory using your allocated CPU resources. Each workflow is small (2-4 threads); reference/ stores real reference results, not an automatically generated target. Requires the documented cluster modules. OVITO software rendering uses the installed Mesa lavapipe driver. Do not compare MD trajectories bitwise: initial velocities are stochastic. MD is only 0.2 ps and is not a production property estimate. D4 is a dispersion correction only. Geometric OVITO fixtures are not molecular dynamics.
