Model name?
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_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_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 0.04702656932530433 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 0.008456481682227126 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 16:16:15      -99.135098       14.384912
LBFGSLineSearch:    1 16:16:16     -102.993571        5.074832
LBFGSLineSearch:    2 16:16:18     -103.360334        0.124735
LBFGSLineSearch:    3 16:16:21     -103.361065        0.526901
LBFGSLineSearch:    4 16:16:29     -103.589733        1.048821
LBFGSLineSearch:    5 16:16:34     -103.641036        0.979075
LBFGSLineSearch:    6 16:16:38     -103.665438        0.335905
LBFGSLineSearch:    7 16:16:42     -103.680109        0.337225
LBFGSLineSearch:    8 16:16:45     -103.681084        0.076046
LBFGSLineSearch:    9 16:16:50     -103.681142        0.002724
LBFGSLineSearch:   10 16:16:54     -103.681143        0.000229
LBFGSLineSearch:   11 16:16:59     -103.681143        0.000211
LBFGSLineSearch:   12 16:17:04     -103.681143        0.000005