Run bash run.sh from a fresh extracted directory on allocated CPU resources. Complete scripts are included; named cluster Python environments are used explicitly to avoid shell/module ambiguity. Inputs are real owned VASP/ABACUS/CP2K outputs and a 100 ps GROMACS water trajectory, not customer data. No POTCAR, wavefunction or licensed executable is included. GRO does not supply charges/bonds. NoJump is sequential; do not skip frames before unwrapping. The CP2K bridge supports only the supplied single-frame 2026.2 ENERGY_FORCE layout and fails rather than inventing absent labels. Read tutorials for all units and limits.
