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            "error_kj_mol_nm": 8.862716526891745e-06,
            "bound": 0.13965064457291557,
            "passed": true
          },
          {
            "atom": 404,
            "axis": 0,
            "step_nm": 5e-06,
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            "error_kj_mol_nm": 3.769546196963347e-06,
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            "passed": true
          },
          {
            "atom": 404,
            "axis": 1,
            "step_nm": 1e-05,
            "analytic_kj_mol_nm": -437.5272641037785,
            "error_kj_mol_nm": 6.592813008410303e-06,
            "bound": 0.09375272641037785,
            "passed": true
          },
          {
            "atom": 404,
            "axis": 1,
            "step_nm": 5e-06,
            "analytic_kj_mol_nm": -437.5272641037785,
            "error_kj_mol_nm": 2.2272384399002476e-06,
            "bound": 0.09375272641037785,
            "passed": true
          },
          {
            "atom": 404,
            "axis": 2,
            "step_nm": 1e-05,
            "analytic_kj_mol_nm": 452.21947988025994,
            "error_kj_mol_nm": 3.957763965445338e-07,
            "bound": 0.095221947988026,
            "passed": true
          },
          {
            "atom": 404,
            "axis": 2,
            "step_nm": 5e-06,
            "analytic_kj_mol_nm": 452.21947988025994,
            "error_kj_mol_nm": 4.761350965054589e-06,
            "bound": 0.095221947988026,
            "passed": true
          }
        ],
        "passed": true
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    ],
    "cpu_vs_reference_max_force_error_kj_mol_nm": 0.00943285608309452,
    "elapsed_seconds": 3.540580968372524
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  "short_solution_integration": {
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    "status": "passed_saved_trace_audit",
    "all_short_drift_bounds_pass": true,
    "timestep_convergence_established": false,
    "fine_over_coarse_max_energy_deviation": {
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      "joint": 1.521245754611771
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    "interpretation": "Both frozen models integrate this 50fs state with finite positions and bounded energy deviation. Halving timestep increased maximum deviation, so convergence and longer-time dynamical accuracy are not established. Do not promote to rate sampling on this evidence.",
    "next_diagnostic": "Classical LJ has no switching function. Examine cutoff energy discontinuities/constraint and energy reporting floors before another training experiment or longer dynamics. A smoothing comparison would be a separately declared Hamiltonian, not a silent change to this failed convergence observation.",
    "classical_lj_switching_enabled": false,
    "rows": [
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        "steps": 200,
        "physical_time_fs": 50.0,
        "maximum_energy_deviation_kj_mol": 0.44941612325419555,
        "deviation_over_thermal_kinetic": 0.00010898251982597294,
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        "elapsed_seconds": 49.06210542097688
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        "dt_fs": 0.25,
        "steps": 200,
        "physical_time_fs": 50.0,
        "maximum_energy_deviation_kj_mol": 0.4433616535861802,
        "deviation_over_thermal_kinetic": 0.0001075143229222828,
        "passed_drift_bound": true,
        "elapsed_seconds": 45.12241739220917
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        "model": "released",
        "dt_fs": 0.125,
        "steps": 400,
        "physical_time_fs": 50.0,
        "maximum_energy_deviation_kj_mol": 0.6691717151043122,
        "deviation_over_thermal_kinetic": 0.00016227281562634766,
        "passed_drift_bound": true,
        "elapsed_seconds": 96.20336452312768
      },
      {
        "model": "joint",
        "dt_fs": 0.125,
        "steps": 400,
        "physical_time_fs": 50.0,
        "maximum_energy_deviation_kj_mol": 0.6744620332756313,
        "deviation_over_thermal_kinetic": 0.00016355570730548172,
        "passed_drift_bound": true,
        "elapsed_seconds": 99.26624007802457
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    ],
    "contract": {
      "weights_sha256": {
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        "joint": "d076d66d02cca290f1cdb25dbf53abdc802afa14235e1f5e4d5c03e64c179aba"
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      "preparation_sha256": {
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        "arrays.npz": "f42b58babfb1dd7521cf724ca23d0e1b9edb0dd24fdfd2497a889b9d27014ce6",
        "review.json": "7c5cba3615d422874731007923e8745d75a095141d0f67bbdf36d8a3b259f1e9"
      },
      "classical_convention": "amber14-all.xml + TIP3P, MM PME with QM charges and all internal QM classical interactions removed; QM/MM Lennard-Jones retained",
      "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
      }
    },
    "artifact_bindings": {
      "glygly-reference-integration-v1": {
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        "arrays_sha256": "fbe52165fb6ed5ec4bd5ec56c94295195b9e80dff69014b9a01317ffba58e0af"
      },
      "solution-integration-controller-v1/joint-coarse": {
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        "arrays_sha256": "41ba550eec1cf06dd2704206bae91caa4a0ce2a05e884dab648a512433b2a26f"
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      "solution-integration-controller-v1/released-fine": {
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        "arrays_sha256": "06eb2572bd95e86652c7eae6ba860d02f5379f9fe130e723e63c8cc4d71af17e"
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      "solution-integration-controller-v1/joint-fine": {
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        "arrays_sha256": "197b4f84fd448c03a261d20e588c380d20f377a4b7076a9feae455ba2849f19b"
      }
    },
    "controller_sha256": "402ec30e6150649fec778a45d01c45d6c015dfd0dd3c1cf90c29d07f444bc69f",
    "operator_sha256": "53e35ced72e88cb5c7b6ace0dc0efc0da5e27c590ccb3bb131cc929263fb8ede",
    "repeated_model_or_reference_calls": 0,
    "production_qualified": false
  }
}