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_oC16_65_mn"
    },
    "stoichiometric-species": {
      "source-value": [
        "C"
      ]
    },
    "a": {
      "source-value": 4.883,
      "source-unit": "angstrom"
    },
    "parameter-values": {
      "source-value": [
        1.1391972,
        0.87542494,
        0.15709997,
        0.85013575,
        0.6807677
      ]
    },
    "crystal-genome-source-structure-id": {
      "source-value": [
        [
          "RD_344206135651_000"
        ]
      ]
    },
    "duplicate_reference_data": [
      "RD_432402070923_000"
    ]
  },
  {
    "prototype-label": {
      "source-value": "A_oC16_65_mn"
    },
    "stoichiometric-species": {
      "source-value": [
        "C"
      ]
    },
    "a": {
      "source-value": 4.9133,
      "source-unit": "angstrom"
    },
    "parameter-values": {
      "source-value": [
        1.1162152,
        1.3733336,
        0.10134088,
        0.12560938,
        0.81864012
      ]
    },
    "crystal-genome-source-structure-id": {
      "source-value": [
        [
          "RD_367949787318_000"
        ]
      ]
    },
    "duplicate_reference_data": []
  }
]

NOTE: The configuration you provided has a maximum force component 1.8273829934445274 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 0.12080781936839138 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 10:55:01      -67.299172        1.828400
LBFGSLineSearch:    1 10:55:14      -67.361377        3.826667
LBFGSLineSearch:    2 10:55:28      -67.491268        2.454349
LBFGSLineSearch:    3 10:55:32      -67.868661        7.071759
LBFGSLineSearch:    4 10:55:34      -67.969161        2.022922
LBFGSLineSearch:    5 10:55:40      -68.008610        1.045003
LBFGSLineSearch:    6 10:55:41      -68.016371        0.426265
LBFGSLineSearch:    7 10:55:42      -68.024882        0.831089
LBFGSLineSearch:    8 10:55:43      -68.045992        0.769627
LBFGSLineSearch:    9 10:55:43      -68.061748        1.295591
LBFGSLineSearch:   10 10:55:44      -68.064814        0.403338
LBFGSLineSearch:   11 10:55:45      -68.067464        0.871131
LBFGSLineSearch:   12 10:55:45      -68.073792        0.242770
LBFGSLineSearch:   13 10:55:46      -68.075483        0.124254
LBFGSLineSearch:   14 10:55:47      -68.075859        0.033415
LBFGSLineSearch:   15 10:55:49      -68.075863        0.008827
LBFGSLineSearch:   16 10:55:50      -68.075863        0.000088
LBFGSLineSearch:   17 10:55:51      -68.075863        0.000002

NOTE: The configuration you provided has a maximum force component 7.744734598190112 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration.

                 Step     Time          Energy          fmax
LBFGSLineSearch:    0 10:56:30      -63.846703        8.252407
LBFGSLineSearch:    1 10:56:31      -64.590279        3.142885
LBFGSLineSearch:    2 10:56:31      -64.915463        0.750482
LBFGSLineSearch:    3 10:56:31      -64.929656        0.919235
LBFGSLineSearch:    4 10:56:31      -64.996611        1.262515
LBFGSLineSearch:    5 10:56:31      -65.018233        0.446503
LBFGSLineSearch:    6 10:56:31      -65.021208        0.067857
LBFGSLineSearch:    7 10:56:31      -65.021353        0.096568
LBFGSLineSearch:    8 10:56:32      -65.026677        0.582223
LBFGSLineSearch:    9 10:56:33      -65.072384        0.808357
LBFGSLineSearch:   10 10:56:34      -65.098619        0.727747
LBFGSLineSearch:   11 10:56:35      -65.113177        0.190473
LBFGSLineSearch:   12 10:56:37      -65.115615        0.198325
LBFGSLineSearch:   13 10:56:39      -65.118303        0.184253
LBFGSLineSearch:   14 10:56:42      -65.130964        0.361999
LBFGSLineSearch:   15 10:56:42      -65.145524        0.420261
LBFGSLineSearch:   16 10:56:42      -65.150877        0.179251
LBFGSLineSearch:   17 10:56:42      -65.152098        0.007379
LBFGSLineSearch:   18 10:56:43      -65.152111        0.002418
LBFGSLineSearch:   19 10:56:43      -65.152112        0.000334
LBFGSLineSearch:   20 10:56:43      -65.152112        0.000049
LBFGSLineSearch:   21 10:56:43      -65.152112        0.000001