{
  "schema": "biosim.author_rf_solution_integration_audit_v1",
  "status": "passed_short_mechanics_and_convergence_check",
  "all_short_drift_bounds_pass": true,
  "short_timestep_convergence_signal_passed": true,
  "fine_over_coarse_max_energy_deviation": {
    "released": 0.24892962161215132,
    "joint": 0.24900972905002608
  },
  "interpretation": "Both frozen models pass the same complete-system force derivatives, finite-state and bounded-energy tests over 50fs; halving timestep reduces deviation about fourfold. This one prospective glycylglycine environment is not long-time stability, reference accuracy or rate qualification.",
  "classical_convention": "Unchanged author polynomial reaction-field helper and Amber/TIP3P parameters with explicit 0.8-0.9nm LJ switching. This is distinct from prior PME probes and the full published TIP4P-FB simulation setup.",
  "rows": [
    {
      "model": "released",
      "dt_fs": 0.25,
      "steps": 200,
      "physical_time_fs": 50.0,
      "maximum_energy_deviation_kj_mol": 0.27923383177039796,
      "deviation_over_thermal_kinetic": 6.771365118511175e-05,
      "passed_drift_bound": true,
      "elapsed_seconds": 62.13082232326269
    },
    {
      "model": "released",
      "dt_fs": 0.125,
      "steps": 400,
      "physical_time_fs": 50.0,
      "maximum_energy_deviation_kj_mol": 0.06950957208391628,
      "deviation_over_thermal_kinetic": 1.685593356748707e-05,
      "passed_drift_bound": true,
      "elapsed_seconds": 116.4438059842214
    },
    {
      "model": "joint",
      "dt_fs": 0.25,
      "steps": 200,
      "physical_time_fs": 50.0,
      "maximum_energy_deviation_kj_mol": 0.2800638053995499,
      "deviation_over_thermal_kinetic": 6.791491814642841e-05,
      "passed_drift_bound": true,
      "elapsed_seconds": 59.403797642327845
    },
    {
      "model": "joint",
      "dt_fs": 0.125,
      "steps": 400,
      "physical_time_fs": 50.0,
      "maximum_energy_deviation_kj_mol": 0.06973861229926115,
      "deviation_over_thermal_kinetic": 1.691147536609684e-05,
      "passed_drift_bound": true,
      "elapsed_seconds": 124.25010972842574
    }
  ],
  "contract": {
    "weights_sha256": {
      "released": "1b8cd28e488bf68e8a3a242cebed0eb65698e2f556516cf626d86a0a589cc151",
      "joint": "d076d66d02cca290f1cdb25dbf53abdc802afa14235e1f5e4d5c03e64c179aba"
    },
    "preparation_sha256": {
      "classical-part.xml": "e856c9209e32aafc85358eadb5dc86f1c33b1118c476d15a002041c6103de64f",
      "arrays.npz": "f42b58babfb1dd7521cf724ca23d0e1b9edb0dd24fdfd2497a889b9d27014ce6",
      "review.json": "7c5cba3615d422874731007923e8745d75a095141d0f67bbdf36d8a3b259f1e9"
    },
    "classical_convention": "Exact author MM reaction-field helper, original Amber/TIP3P LJ and charges; explicit switching choice recorded separately; explicitly modified LJ switching on at 0.8 nm, cutoff unchanged at 0.9 nm",
    "ml_convention": "Author AMP ForceModule md_mode, pol_scaling=0.35, charge_scaling=1, 9A QM/MM electrostatic cutoff, 8A polarization, orthorhombic PBC",
    "thresholds": {
      "fd_abs_kj_mol_nm": 0.05,
      "fd_relative": 0.0001,
      "nve_drift_over_thermal_kinetic": 0.001
    },
    "effective_classical_system_sha256": "1fb48de3d6a6858027094183cac43960497704c96cf208c672a7f01c041d504f",
    "classical_backend": "author-rf",
    "lj_switch_on_nm": 0.8,
    "author_classical_helper_sha256": "be9b638c59b2acefb66e100357848c1fb78df245614cd979e02f853d94c2b0c4"
  },
  "artifact_bindings": {
    "author-rf-solution-comparison-v1/released-coarse": {
      "review_sha256": "aa4772fc77f7ed2ab20431b84dd84627564bde1b05c64d2e3cbd48538e378594",
      "arrays_sha256": "b74710072e84da7dc3874df9ac8249e125c020cdeb569beca63679206f3b2557"
    },
    "author-rf-solution-comparison-v1/released-fine": {
      "review_sha256": "daea07ce613c5b1d05de5a8de659a19c7021c0704b0902681c066a00e7c81f85",
      "arrays_sha256": "e4598f06573315dd101dc40957e765065ede6e2064e23d9c134e9ee6a63ae189"
    },
    "author-rf-solution-comparison-v1/joint-coarse": {
      "review_sha256": "66115255bdf0c3dfd429cd4ac5d397947e810012c21286600932ef44894e52cb",
      "arrays_sha256": "fb488012c8cae7f33bef5285b1ed6e9f9e3d0c2fc224e664a06d840ddacd959f"
    },
    "author-rf-joint-fine-v2": {
      "review_sha256": "87def09cbb13da2e58e405af3362832f0adbdd0fbd0cc62b7262831fc57c9e68",
      "arrays_sha256": "0399da39ca13b852c736339498474ec5929c0912d3591b1061e260f96c415de0"
    }
  },
  "controller_sha256": "c4d9a30451c2b722a99d102170820746fe0935c72628c4e1ee406f749e309781",
  "operator_sha256": "9c7acc96fe8bcbef54ae649513e2fb4d5730b6f1101c4ccb7dc119a2c8c99932",
  "repeated_model_or_reference_calls": 0,
  "production_qualified": false,
  "operational_recovery": "Original joint fine-step worker reached 120-second operating cap. Same 400-step/50fs case completed under explicit 180-second cap in125s; no science threshold, timestep or initial state changed. Failed receipt retained."
}