Moltemplate 2.22.5 effectful filters, generic templates and parameter exports
Own four-site reduced-LJ model from wave486; harmonic bonds/angles and OPLS dihedral, zero nonbond pair.
Atoms5->4, Bonds4->3, Angles3->2, Dihedrals2->1; reversed angle/dihedral order is canonicalized before deduplication.
Last duplicate wins. Interaction IDs are renumbered; atom IDs are NOT renumbered without updating topology.
One genuine LAMMPS run0 reads the repaired DATA; independent energy formulas and every force component checked.
Generic ttree creates two Unit instances, four independent item IDs and two shared kind IDs.
Canonical @/atom and @/bond bindings expand four pair commands and two bond commands, then render six numeric commands.
Three unmodified molc.sh exports: ppp long/offcentre+PPPM, ppf long/offcentre+PPPM slab3, fff cut/offcentre.
Own teaching epsilon1=4 epsilon2=9 => cross6; sigma1=2 sigma2=4 => cross3. Not fitted material parameters.
MOLC offcentre styles are not supported by the selected LAMMPS. No full MOLC dynamics or offcentre engine run is claimed.
The installed molc.sh optional group/neighbor selector emits a grep diagnostic and omits these extra lines.
Add group/neighbor commands separately when preparing a real engine deck; the demonstrated masses/offsets/pair/kspace are independently checked.
Native ettree.py and emoltemplate.sh are intentionally recorded negative compatibility controls: 2.22.5 packaged ettree has a missing SimpleCounter import.
Do not use these legacy builders with current ESPResSo. No legacy engine export or dynamics is claimed as successful.
extract_espresso_atom_types.py is demonstrated on explicit own legacy TCL records, not on a fabricated engine output.
Invalid pfp MOLC boundary is rejected in stderr even though native return code is0; the workflow checks content, never return code alone.
61 checks per context =57 positive data/physics checks +4 compatibility-boundary checks. The native legacy controls remain unsupported.
Run within allocated CPU resources: sbatch job.slurm or bash run.sh. CPU56 template is supplied; login-node permission is site policy.
View completed example: bash show-reference.sh. Re-analyze existing work: bash analyze-results.sh.
Python3.11 Moltemplate2.22.5, LAMMPS30Sep2026 oneAPI2024.2 IntelMPI/MKL; optional figures use sisl0.16.4 Python/Matplotlib.
