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": "AB2_tP6_113_a_e" }, "stoichiometric-species": { "source-value": [ "C", "N" ] }, "a": { "source-value": 3.313, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 1.4331422, 0.34558, 0.8392 ] }, "library-prototype-label": { "source-value": "AB2_tP6_113_a_e-001" }, "short-name": { "source-value": "carbo-nitride; C1N2, ICSD #247676" }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_087906888376_000" ] ] }, "duplicate_reference_data": [] } ] NOTE: The configuration you provided has a maximum force component 13.577591648853167 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Step Time Energy fmax LBFGSLineSearch: 0 15:53:51 -27.830174 14.850039 LBFGSLineSearch: 1 15:53:52 -32.684182 5.376646 LBFGSLineSearch: 2 15:53:53 -33.380943 3.729025 LBFGSLineSearch: 3 15:53:53 -33.504682 0.502078 LBFGSLineSearch: 4 15:53:54 -33.547699 1.582387 LBFGSLineSearch: 5 15:53:55 -33.567503 0.356218 LBFGSLineSearch: 6 15:53:55 -33.569402 0.078461 LBFGSLineSearch: 7 15:53:56 -33.569548 0.117122 LBFGSLineSearch: 8 15:53:58 -33.575700 0.279427 LBFGSLineSearch: 9 15:53:58 -33.583725 0.546585 LBFGSLineSearch: 10 15:53:59 -33.586775 0.146114 LBFGSLineSearch: 11 15:53:59 -33.587411 0.040458 LBFGSLineSearch: 12 15:53:59 -33.587437 0.004181 LBFGSLineSearch: 13 15:54:00 -33.587438 0.000139 LBFGSLineSearch: 14 15:54:03 -33.587438 0.000139 LBFGSLineSearch: 15 15:54:08 -33.587438 0.000139 LBFGSLineSearch: 16 15:54:14 -33.587438 0.000139 LBFGSLineSearch: 17 15:54:20 -33.587438 0.000139 LBFGSLineSearch: 18 15:54:25 -33.587438 0.000139 LBFGSLineSearch: 19 15:54:34 -33.587438 0.000139 LBFGSLineSearch: 20 15:54:41 -33.587438 0.000139 LBFGSLineSearch: 21 15:54:48 -33.587438 0.000139 LBFGSLineSearch: 22 15:54:57 -33.587438 0.000139 LBFGSLineSearch: 23 15:55:06 -33.587438 0.000139 LBFGSLineSearch: 24 15:55:11 -33.587438 0.000139 LBFGSLineSearch: 25 15:55:16 -33.587438 0.000139 LBFGSLineSearch: 26 15:55:19 -33.587438 0.000139 LBFGSLineSearch: 27 15:55:20 -33.587438 0.000139 LBFGSLineSearch: 28 15:55:23 -33.587438 0.000139 LBFGSLineSearch: 29 15:55:27 -33.587438 0.000139 LBFGSLineSearch: 30 15:55:31 -33.587438 0.000139 LBFGSLineSearch: 31 15:55:33 -33.587438 0.000139 LBFGSLineSearch: 32 15:55:36 -33.587438 0.000139 LBFGSLineSearch: 33 15:55:38 -33.587438 0.000138 LBFGSLineSearch: 34 15:55:42 -33.587438 0.000138 LBFGSLineSearch: 35 15:55:45 -33.587438 0.000138 LBFGSLineSearch: 36 15:55:46 -33.587438 0.000138 LBFGSLineSearch: 37 15:55:54 -33.587438 0.000138 LBFGSLineSearch: 38 15:55:59 -33.587438 0.000138 LBFGSLineSearch: 39 15:56:02 -33.587438 0.000138 LBFGSLineSearch: 40 15:56:04 -33.587438 0.000138 LBFGSLineSearch: 41 15:56:08 -33.587438 0.000138 LBFGSLineSearch: 42 15:56:09 -33.587438 0.000138 LBFGSLineSearch: 43 15:56:13 -33.587438 0.000138 LBFGSLineSearch: 44 15:56:13 -33.587438 0.000138 LBFGSLineSearch: 45 15:56:14 -33.587438 0.000138 LBFGSLineSearch: 46 15:56:15 -33.587438 0.000138 LBFGSLineSearch: 47 15:56:17 -33.587438 0.000138 LBFGSLineSearch: 48 15:56:18 -33.587438 0.000138 LBFGSLineSearch: 49 15:56:19 -33.587438 0.000138 LBFGSLineSearch: 50 15:56:19 -33.587438 0.000138 LBFGSLineSearch: 51 15:56:20 -33.587438 0.000138 LBFGSLineSearch: 52 15:56:21 -33.587438 0.000138 LBFGSLineSearch: 53 15:56:22 -33.587438 0.000138 LBFGSLineSearch: 54 15:56:22 -33.587438 0.000138 LBFGSLineSearch: 55 15:56:23 -33.587438 0.000138 LBFGSLineSearch: 56 15:56:24 -33.587438 0.000138 LBFGSLineSearch: 57 15:56:28 -33.587438 0.000138 LBFGSLineSearch: 58 15:56:30 -33.587438 0.000138 LBFGSLineSearch: 59 15:56:32 -33.587438 0.000138 LBFGSLineSearch: 60 15:56:34 -33.587438 0.000138 LBFGSLineSearch: 61 15:56:35 -33.587438 0.000138 LBFGSLineSearch: 62 15:56:37 -33.587438 0.000138 LBFGSLineSearch: 63 15:56:39 -33.587438 0.000138 LBFGSLineSearch: 64 15:56:40 -33.587438 0.000138 LBFGSLineSearch: 65 15:56:43 -33.587438 0.000138 LBFGSLineSearch: 66 15:56:44 -33.587438 0.000138 LBFGSLineSearch: 67 15:56:45 -33.587438 0.000137 LBFGSLineSearch: 68 15:56:46 -33.587438 0.000137 LBFGSLineSearch: 69 15:56:48 -33.587438 0.000137 LBFGSLineSearch: 70 15:56:53 -33.587438 0.000137 LBFGSLineSearch: 71 15:56:56 -33.587438 0.000137 LBFGSLineSearch: 72 15:56:58 -33.587438 0.000137 LBFGSLineSearch: 73 15:56:59 -33.587438 0.000137 LBFGSLineSearch: 74 15:57:00 -33.587438 0.000137 LBFGSLineSearch: 75 15:57:02 -33.587438 0.000137 LBFGSLineSearch: 76 15:57:04 -33.587438 0.000137 LBFGSLineSearch: 77 15:57:08 -33.587438 0.000137 LBFGSLineSearch: 78 15:57:11 -33.587438 0.000137 LBFGSLineSearch: 79 15:57:15 -33.587438 0.000137 LBFGSLineSearch: 80 15:57:16 -33.587438 0.000137 LBFGSLineSearch: 81 15:57:19 -33.587438 0.000137 LBFGSLineSearch: 82 15:57:21 -33.587438 0.000137 LBFGSLineSearch: 83 15:57:24 -33.587438 0.000137 LBFGSLineSearch: 84 15:57:25 -33.587438 0.000137 LBFGSLineSearch: 85 15:57:25 -33.587438 0.000137 LBFGSLineSearch: 86 15:57:31 -33.587438 0.000137 LBFGSLineSearch: 87 15:57:33 -33.587438 0.000137 LBFGSLineSearch: 88 15:57:35 -33.587438 0.000137 LBFGSLineSearch: 89 15:57:37 -33.587438 0.000137 LBFGSLineSearch: 90 15:57:38 -33.587438 0.000137 The minimization failed to converge. See kim-tools.log for more info