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_mC16_12_4i"
    },
    "stoichiometric-species": {
      "source-value": [
        "C"
      ]
    },
    "a": {
      "source-value": 9.1921,
      "source-unit": "angstrom"
    },
    "parameter-values": {
      "source-value": [
        0.27467064,
        0.45133321,
        82.971,
        0.94271241,
        0.87955035,
        0.44178398,
        0.65364615,
        0.78567809,
        0.059238811,
        0.27133365,
        0.58534651
      ]
    },
    "library-prototype-label": {
      "source-value": "A_mC16_12_4i-001"
    },
    "short-name": {
      "source-value": "M-carbon"
    },
    "crystal-genome-source-structure-id": {
      "source-value": [
        [
          "RD_945198510825_000"
        ]
      ]
    },
    "duplicate_reference_data": []
  }
]

NOTE: The configuration you provided has a maximum force component 5.443056613576781 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 0.10458755203160294 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 10:56:13      -66.451756        8.362876
LBFGSLineSearch:    1 10:56:37      -66.621274        4.626465
LBFGSLineSearch:    2 10:56:45      -67.727815        6.686579
LBFGSLineSearch:    3 10:56:54      -67.942917       11.410083
LBFGSLineSearch:    4 10:56:57      -68.103128        5.609250
LBFGSLineSearch:    5 10:56:58      -68.417667        3.067193
LBFGSLineSearch:    6 10:57:01      -68.473915        1.479882
LBFGSLineSearch:    7 10:57:02      -68.499897        1.968648
LBFGSLineSearch:    8 10:57:03      -68.523439        1.410573
LBFGSLineSearch:    9 10:57:04      -68.542043        1.310747
LBFGSLineSearch:   10 10:57:05      -68.555652        1.513968
LBFGSLineSearch:   11 10:57:07      -68.565446        0.817856
LBFGSLineSearch:   12 10:57:08      -68.569984        0.418492
LBFGSLineSearch:   13 10:57:10      -68.571328        0.288866
LBFGSLineSearch:   14 10:57:11      -68.573118        0.305737
LBFGSLineSearch:   15 10:57:13      -68.577868        0.240450
LBFGSLineSearch:   16 10:57:14      -68.578388        0.083437
LBFGSLineSearch:   17 10:57:15      -68.578483        0.033691
LBFGSLineSearch:   18 10:57:16      -68.578538        0.028751
LBFGSLineSearch:   19 10:57:18      -68.578558        0.017538
LBFGSLineSearch:   20 10:57:19      -68.578581        0.026642
LBFGSLineSearch:   21 10:57:22      -68.578623        0.020111
LBFGSLineSearch:   22 10:57:23      -68.578624        0.008505
LBFGSLineSearch:   23 10:57:24      -68.578624        0.001776
LBFGSLineSearch:   24 10:57:26      -68.578625        0.004255
LBFGSLineSearch:   25 10:57:27      -68.578625        0.002780
LBFGSLineSearch:   26 10:57:28      -68.578625        0.001434
LBFGSLineSearch:   27 10:57:28      -68.578625        0.000174
LBFGSLineSearch:   28 10:57:29      -68.578625        0.000019
LBFGSLineSearch:   29 10:57:30      -68.578625        0.000000