Model name?
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
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_hP2_191_c"
    },
    "stoichiometric-species": {
      "source-value": [
        "C"
      ]
    },
    "a": {
      "source-value": 2.4677,
      "source-unit": "angstrom"
    },
    "parameter-values": {
      "source-value": [
        1.6162824
      ]
    },
    "crystal-genome-source-structure-id": {
      "source-value": [
        [
          "RD_339218640688_000"
        ]
      ]
    },
    "duplicate_reference_data": []
  },
  {
    "prototype-label": {
      "source-value": "A_hP2_191_c"
    },
    "stoichiometric-species": {
      "source-value": [
        "C"
      ]
    },
    "a": {
      "source-value": 2.4647,
      "source-unit": "angstrom"
    },
    "parameter-values": {
      "source-value": [
        1.3417049
      ]
    },
    "crystal-genome-source-structure-id": {
      "source-value": [
        [
          "RD_349496902978_000"
        ]
      ]
    },
    "duplicate_reference_data": []
  }
]

NOTE: The configuration you provided has a maximum stress component 0.01871288847645739 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 16:17:15      -17.121979        8.334499
LBFGSLineSearch:    1 16:17:15      -17.545172        3.410168
LBFGSLineSearch:    2 16:17:16      -17.663231        0.484959
LBFGSLineSearch:    3 16:17:16      -17.663439        0.190022
LBFGSLineSearch:    4 16:17:16      -17.696325        0.464959
LBFGSLineSearch:    5 16:17:16      -17.717637        0.394115
LBFGSLineSearch:    6 16:17:16      -17.718009        0.150949
LBFGSLineSearch:    7 16:17:16      -17.718022        0.004164
LBFGSLineSearch:    8 16:17:16      -17.718022        0.000002

NOTE: The configuration you provided has a maximum stress component 0.004402589737403471 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 16:17:34      -17.138299        8.345589
LBFGSLineSearch:    1 16:17:34      -17.596286        3.358482
LBFGSLineSearch:    2 16:17:34      -17.716954        0.952877
LBFGSLineSearch:    3 16:17:34      -17.717443        0.035263
LBFGSLineSearch:    4 16:17:34      -17.717550        0.370836
LBFGSLineSearch:    5 16:17:34      -17.718012        0.071340
LBFGSLineSearch:    6 16:17:34      -17.718022        0.000614
LBFGSLineSearch:    7 16:17:34      -17.718022        0.000055
LBFGSLineSearch:    8 16:17:34      -17.718022        0.000001