Model name?
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
Temperature (K)?
No temperature given
Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)?
No stress given
Runtime arguments (literal dictonary)?
No runtime arguments given
Initial parameters from query or test_generator (literal list of dicts)?
[
  {
    "prototype-label": {
      "source-value": "A_hP12_194_bc2f"
    },
    "stoichiometric-species": {
      "source-value": [
        "C"
      ]
    },
    "a": {
      "source-value": 2.4678,
      "source-unit": "angstrom"
    },
    "parameter-values": {
      "source-value": [
        13.950077,
        0.86916696,
        0.13083843
      ]
    },
    "crystal-genome-source-structure-id": {
      "source-value": [
        [
          "RD_067110567700_000"
        ]
      ]
    },
    "duplicate_reference_data": []
  }
]

NOTE: The configuration you provided has a maximum force component 0.04720343018788644 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration.


NOTE: The configuration you provided has a maximum stress component 0.008456480959241397 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration.

                 Step     Time          Energy          fmax
LBFGSLineSearch:    0 10:35:14      -99.134977       14.384938
LBFGSLineSearch:    1 10:36:07     -102.993445        5.074973
LBFGSLineSearch:    2 10:36:24     -103.360218        0.124735
LBFGSLineSearch:    3 10:36:29     -103.360949        0.526999
LBFGSLineSearch:    4 10:36:51     -103.591642        1.061378
LBFGSLineSearch:    5 10:36:52     -103.643121        0.998329
LBFGSLineSearch:    6 10:36:54     -103.665663        0.321993
LBFGSLineSearch:    7 10:36:55     -103.679667        0.390040
LBFGSLineSearch:    8 10:36:56     -103.680965        0.078392
LBFGSLineSearch:    9 10:36:56     -103.681027        0.001591
LBFGSLineSearch:   10 10:36:57     -103.681027        0.000252
LBFGSLineSearch:   11 10:36:57     -103.681027        0.000236
LBFGSLineSearch:   12 10:36:59     -103.681027        0.000005