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": "A2BC2_mP20_11_4e_2e_4e"
    },
    "stoichiometric-species": {
      "source-value": [
        "C",
        "H",
        "O"
      ]
    },
    "a": {
      "source-value": 6.2174,
      "source-unit": "angstrom"
    },
    "parameter-values": {
      "source-value": [
        0.91419243,
        0.99874546,
        90.0979,
        0.097038926,
        0.79652128,
        0.30541244,
        0.89531951,
        0.41068245,
        0.68483054,
        0.19379718,
        0.58089939,
        0.77801289,
        0.7614316,
        0.26739185,
        0.21538768,
        0.90580805,
        0.87706109,
        0.38326238,
        0.087910201,
        0.59923792,
        0.61577829,
        0.1218019,
        0.39309693
      ]
    },
    "crystal-genome-source-structure-id": {
      "source-value": [
        [
          "RD_225219372220_000"
        ]
      ]
    },
    "duplicate_reference_data": []
  }
]

NOTE: The configuration you provided has a maximum force component 31.813601061142684 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 0.0020871048592923116 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 15:02:35      -88.797713       36.326281
LBFGSLineSearch:    1 15:02:37     -102.733504       13.679030
LBFGSLineSearch:    2 15:02:38     -107.591002        9.043285
LBFGSLineSearch:    3 15:02:41     -107.882441        4.472143
LBFGSLineSearch:    4 15:02:44     -108.490587        5.873265
LBFGSLineSearch:    5 15:02:49     -108.858109        5.589432
LBFGSLineSearch:    6 15:02:54     -109.066296        9.191877
LBFGSLineSearch:    7 15:02:57     -109.242911        5.041029
LBFGSLineSearch:    8 15:03:00     -109.344049        4.979334
LBFGSLineSearch:    9 15:03:03     -109.435942        2.643627
LBFGSLineSearch:   10 15:03:04     -109.498396        3.297434
LBFGSLineSearch:   11 15:03:07     -109.556277        1.618579
LBFGSLineSearch:   12 15:03:10     -109.578596        1.004947
LBFGSLineSearch:   13 15:03:13     -109.587302        0.407282
LBFGSLineSearch:   14 15:03:20     -109.594526        0.480380
LBFGSLineSearch:   15 15:03:25     -109.599373        0.437404
LBFGSLineSearch:   16 15:03:29     -109.602201        0.232543
LBFGSLineSearch:   17 15:03:34     -109.605991        0.510554
LBFGSLineSearch:   18 15:03:39     -109.612963        0.301921
LBFGSLineSearch:   19 15:03:45     -109.615647        0.354198
LBFGSLineSearch:   20 15:03:51     -109.617324        0.180540
LBFGSLineSearch:   21 15:03:54     -109.617782        0.051037
LBFGSLineSearch:   22 15:03:59     -109.618101        0.101170
LBFGSLineSearch:   23 15:04:02     -109.618365        0.111833
LBFGSLineSearch:   24 15:04:06     -109.618526        0.059893
LBFGSLineSearch:   25 15:04:09     -109.618676        0.089162
LBFGSLineSearch:   26 15:04:14     -109.619868        0.224357
LBFGSLineSearch:   27 15:04:20     -109.621566        0.226530
LBFGSLineSearch:   28 15:04:24     -109.621888        0.036466
LBFGSLineSearch:   29 15:04:29     -109.622059        0.071419
LBFGSLineSearch:   30 15:04:34     -109.622143        0.042621
LBFGSLineSearch:   31 15:04:38     -109.622174        0.016139
LBFGSLineSearch:   32 15:04:44     -109.622219        0.054131
LBFGSLineSearch:   33 15:04:50     -109.622676        0.138387
LBFGSLineSearch:   34 15:04:54     -109.623094        0.218889
LBFGSLineSearch:   35 15:04:59     -109.623813        0.220390
LBFGSLineSearch:   36 15:05:02     -109.624908        0.100300
LBFGSLineSearch:   37 15:05:06     -109.625178        0.042868
LBFGSLineSearch:   38 15:05:13     -109.625368        0.070356
LBFGSLineSearch:   39 15:05:19     -109.627819        0.117951
LBFGSLineSearch:   40 15:05:23     -109.628356        0.026945
LBFGSLineSearch:   41 15:05:26     -109.628385        0.010799
LBFGSLineSearch:   42 15:05:29     -109.628399        0.020948
LBFGSLineSearch:   43 15:05:34     -109.628482        0.027330
LBFGSLineSearch:   44 15:05:40     -109.628577        0.029001
LBFGSLineSearch:   45 15:05:45     -109.628590        0.007993
LBFGSLineSearch:   46 15:05:48     -109.628591        0.002899
LBFGSLineSearch:   47 15:05:53     -109.628592        0.003471
LBFGSLineSearch:   48 15:05:58     -109.628599        0.011041
LBFGSLineSearch:   49 15:06:04     -109.628654        0.018954
LBFGSLineSearch:   50 15:06:09     -109.628724        0.016050
LBFGSLineSearch:   51 15:06:13     -109.628748        0.005301
LBFGSLineSearch:   52 15:06:20     -109.628749        0.005987
LBFGSLineSearch:   53 15:06:33     -109.628749        0.002081
LBFGSLineSearch:   54 15:06:46     -109.628749        0.001370
LBFGSLineSearch:   55 15:07:06     -109.628749        0.005658
LBFGSLineSearch:   56 15:07:09     -109.628749        0.014959
LBFGSLineSearch:   57 15:07:12     -109.628752        0.041184
LBFGSLineSearch:   58 15:07:16     -109.628769        0.025867
LBFGSLineSearch:   59 15:07:19     -109.628774        0.003805
LBFGSLineSearch:   60 15:07:23     -109.628774        0.000070
LBFGSLineSearch:   61 15:07:28     -109.628774        0.000012
LBFGSLineSearch:   62 15:07:34     -109.628774        0.000008