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_oC12_36_a_2a" }, "stoichiometric-species": { "source-value": [ "C", "N" ] }, "a": { "source-value": 2.481, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 2.5961306, 1.8476421, 0.88747, 0.22046, 0.92442, 0.5479, 0.73734, 0.67879 ] }, "library-prototype-label": { "source-value": "AB2_oC12_36_a_2a-001" }, "short-name": { "source-value": "carbo-nitride; C1N2, ICSD #247680" }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_610430222132_000" ] ] }, "duplicate_reference_data": [] } ] NOTE: The configuration you provided has a maximum force component 5.924694139258925 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Step Time Energy fmax LBFGSLineSearch: 0 15:53:52 -27.826279 10.363580 LBFGSLineSearch: 1 15:53:53 -29.357171 6.647869 LBFGSLineSearch: 2 15:53:55 -31.413210 1.983379 LBFGSLineSearch: 3 15:53:57 -31.482017 1.867278 LBFGSLineSearch: 4 15:53:59 -31.537033 1.267974 LBFGSLineSearch: 5 15:54:01 -31.665144 1.522712 LBFGSLineSearch: 6 15:54:01 -31.728189 0.681868 LBFGSLineSearch: 7 15:54:02 -31.749395 0.321655 LBFGSLineSearch: 8 15:54:04 -31.753549 0.521493 LBFGSLineSearch: 9 15:54:06 -31.759059 0.167722 LBFGSLineSearch: 10 15:54:08 -31.765573 0.148229 LBFGSLineSearch: 11 15:54:10 -31.768162 0.046920 LBFGSLineSearch: 12 15:54:12 -31.768251 0.028408 LBFGSLineSearch: 13 15:54:14 -31.768293 0.025469 LBFGSLineSearch: 14 15:54:16 -31.768345 0.020328 LBFGSLineSearch: 15 15:54:18 -31.768398 0.013628 LBFGSLineSearch: 16 15:54:20 -31.768411 0.006115 LBFGSLineSearch: 17 15:54:22 -31.768416 0.005149 LBFGSLineSearch: 18 15:54:45 -31.768420 0.002783 LBFGSLineSearch: 19 15:54:49 -31.768420 0.002783 LBFGSLineSearch: 20 15:54:52 -31.768420 0.002783 LBFGSLineSearch: 21 15:54:58 -31.768420 0.002783 LBFGSLineSearch: 22 15:55:00 -31.768420 0.002783 LBFGSLineSearch: 23 15:55:09 -31.768420 0.002783 LBFGSLineSearch: 24 15:55:10 -31.768420 0.002783 LBFGSLineSearch: 25 15:55:19 -31.768420 0.002783 LBFGSLineSearch: 26 15:55:21 -31.768420 0.002783 LBFGSLineSearch: 27 15:55:23 -31.768420 0.002783 LBFGSLineSearch: 28 15:55:30 -31.768420 0.002783 LBFGSLineSearch: 29 15:55:41 -31.768420 0.002783 LBFGSLineSearch: 30 15:55:43 -31.768420 0.002783 LBFGSLineSearch: 31 15:55:47 -31.768420 0.002783 LBFGSLineSearch: 32 15:55:50 -31.768420 0.002783 LBFGSLineSearch: 33 15:55:53 -31.768420 0.002783 LBFGSLineSearch: 34 15:55:57 -31.768420 0.002783 LBFGSLineSearch: 35 15:56:04 -31.768420 0.002783 LBFGSLineSearch: 36 15:56:06 -31.768420 0.002783 LBFGSLineSearch: 37 15:56:09 -31.768420 0.002783 LBFGSLineSearch: 38 15:56:14 -31.768420 0.002783 LBFGSLineSearch: 39 15:56:21 -31.768420 0.002783 LBFGSLineSearch: 40 15:56:26 -31.768420 0.002783 LBFGSLineSearch: 41 15:56:29 -31.768420 0.002783 LBFGSLineSearch: 42 15:56:33 -31.768420 0.002783 LBFGSLineSearch: 43 15:56:37 -31.768420 0.002783 LBFGSLineSearch: 44 15:56:41 -31.768420 0.002783 LBFGSLineSearch: 45 15:56:42 -31.768420 0.002783 LBFGSLineSearch: 46 15:56:45 -31.768420 0.002783 LBFGSLineSearch: 47 15:56:46 -31.768420 0.002783 LBFGSLineSearch: 48 15:56:49 -31.768420 0.002783 LBFGSLineSearch: 49 15:56:51 -31.768420 0.002783 LBFGSLineSearch: 50 15:56:52 -31.768420 0.002783 LBFGSLineSearch: 51 15:56:53 -31.768420 0.002783 LBFGSLineSearch: 52 15:56:56 -31.768420 0.002783 LBFGSLineSearch: 53 15:56:59 -31.768420 0.002783 LBFGSLineSearch: 54 15:57:07 -31.768420 0.002783 LBFGSLineSearch: 55 15:57:08 -31.768420 0.002783 LBFGSLineSearch: 56 15:57:12 -31.768420 0.002783 LBFGSLineSearch: 57 15:57:15 -31.768420 0.002783 LBFGSLineSearch: 58 15:57:17 -31.768420 0.002783 LBFGSLineSearch: 59 15:57:19 -31.768420 0.002783 LBFGSLineSearch: 60 15:57:21 -31.768420 0.002783 LBFGSLineSearch: 61 15:57:22 -31.768420 0.002783 LBFGSLineSearch: 62 15:57:25 -31.768420 0.002783 LBFGSLineSearch: 63 15:57:28 -31.768420 0.002783 LBFGSLineSearch: 64 15:57:29 -31.768420 0.002783 LBFGSLineSearch: 65 15:57:31 -31.768420 0.002783 LBFGSLineSearch: 66 15:57:34 -31.768420 0.002783 LBFGSLineSearch: 67 15:57:35 -31.768420 0.002783 LBFGSLineSearch: 68 15:57:36 -31.768420 0.002783 LBFGSLineSearch: 69 15:57:38 -31.768420 0.002783 LBFGSLineSearch: 70 15:57:39 -31.768420 0.002783 LBFGSLineSearch: 71 15:57:40 -31.768420 0.002783 LBFGSLineSearch: 72 15:57:42 -31.768420 0.002783 LBFGSLineSearch: 73 15:57:45 -31.768420 0.002783 LBFGSLineSearch: 74 15:57:46 -31.768420 0.002783 LBFGSLineSearch: 75 15:57:48 -31.768420 0.002783 LBFGSLineSearch: 76 15:57:51 -31.768420 0.002783 LBFGSLineSearch: 77 15:57:53 -31.768420 0.002783 LBFGSLineSearch: 78 15:57:55 -31.768420 0.002783 LBFGSLineSearch: 79 15:57:56 -31.768420 0.002783 LBFGSLineSearch: 80 15:57:59 -31.768420 0.002783 LBFGSLineSearch: 81 15:58:02 -31.768420 0.002783 LBFGSLineSearch: 82 15:58:03 -31.768420 0.002783 LBFGSLineSearch: 83 15:58:04 -31.768420 0.002783 LBFGSLineSearch: 84 15:58:08 -31.768420 0.002783 LBFGSLineSearch: 85 15:58:10 -31.768420 0.002783 LBFGSLineSearch: 86 15:58:14 -31.768420 0.002783 LBFGSLineSearch: 87 15:58:15 -31.768420 0.002783 LBFGSLineSearch: 88 15:58:15 -31.768420 0.002783 LBFGSLineSearch: 89 15:58:18 -31.768420 0.002783 LBFGSLineSearch: 90 15:58:18 -31.768420 0.002783 LBFGSLineSearch: 91 15:58:19 -31.768420 0.002783 LBFGSLineSearch: 92 15:58:22 -31.768420 0.002783 LBFGSLineSearch: 93 15:58:23 -31.768420 0.002783 LBFGSLineSearch: 94 15:58:25 -31.768420 0.002783 LBFGSLineSearch: 95 15:58:27 -31.768420 0.002783 LBFGSLineSearch: 96 15:58:28 -31.768420 0.002783 LBFGSLineSearch: 97 15:58:30 -31.768420 0.002783 LBFGSLineSearch: 98 15:58:31 -31.768420 0.002783 LBFGSLineSearch: 99 15:58:32 -31.768420 0.002783 LBFGSLineSearch: 100 15:58:32 -31.768420 0.002783 LBFGSLineSearch: 101 15:58:34 -31.768420 0.002783 LBFGSLineSearch: 102 15:58:35 -31.768420 0.002783 LBFGSLineSearch: 103 15:58:36 -31.768420 0.002783 LBFGSLineSearch: 104 15:58:38 -31.768420 0.002783 LBFGSLineSearch: 105 15:58:39 -31.768420 0.002783 LBFGSLineSearch: 106 15:58:40 -31.768420 0.002783 LBFGSLineSearch: 107 15:58:41 -31.768420 0.002783 LBFGSLineSearch: 108 15:58:42 -31.768420 0.002783 LBFGSLineSearch: 109 15:58:44 -31.768420 0.002783 LBFGSLineSearch: 110 15:58:45 -31.768420 0.002783 LBFGSLineSearch: 111 15:58:46 -31.768420 0.002783 LBFGSLineSearch: 112 15:58:49 -31.768420 0.002783 LBFGSLineSearch: 113 15:58:50 -31.768420 0.002783 LBFGSLineSearch: 114 15:58:50 -31.768420 0.002783 LBFGSLineSearch: 115 15:58:51 -31.768420 0.002783 LBFGSLineSearch: 116 15:58:52 -31.768420 0.002783 LBFGSLineSearch: 117 15:58:52 -31.768420 0.002783 LBFGSLineSearch: 118 15:58:52 -31.768420 0.002783 LBFGSLineSearch: 119 15:58:53 -31.768420 0.002783 LBFGSLineSearch: 120 15:58:55 -31.768420 0.002783 LBFGSLineSearch: 121 15:58:56 -31.768420 0.002783 LBFGSLineSearch: 122 15:58:59 -31.768420 0.002783 LBFGSLineSearch: 123 15:59:00 -31.768420 0.002783 LBFGSLineSearch: 124 15:59:02 -31.768420 0.002783 LBFGSLineSearch: 125 15:59:04 -31.768420 0.002783 LBFGSLineSearch: 126 15:59:05 -31.768420 0.002783 LBFGSLineSearch: 127 15:59:06 -31.768420 0.002783 LBFGSLineSearch: 128 15:59:08 -31.768420 0.002783 LBFGSLineSearch: 129 15:59:09 -31.768420 0.002783 LBFGSLineSearch: 130 15:59:10 -31.768420 0.002783 LBFGSLineSearch: 131 15:59:12 -31.768420 0.002783 LBFGSLineSearch: 132 15:59:13 -31.768420 0.002783 LBFGSLineSearch: 133 15:59:14 -31.768420 0.002783 LBFGSLineSearch: 134 15:59:15 -31.768420 0.002783 LBFGSLineSearch: 135 15:59:16 -31.768420 0.002783 LBFGSLineSearch: 136 15:59:17 -31.768420 0.002783 LBFGSLineSearch: 137 15:59:18 -31.768420 0.002783 LBFGSLineSearch: 138 15:59:20 -31.768420 0.002783 LBFGSLineSearch: 139 15:59:21 -31.768420 0.002783 LBFGSLineSearch: 140 15:59:22 -31.768420 0.002783 LBFGSLineSearch: 141 15:59:24 -31.768420 0.002783 LBFGSLineSearch: 142 15:59:25 -31.768420 0.002783 LBFGSLineSearch: 143 15:59:26 -31.768420 0.002783 LBFGSLineSearch: 144 15:59:27 -31.768420 0.002783 LBFGSLineSearch: 145 15:59:28 -31.768420 0.002783 LBFGSLineSearch: 146 15:59:29 -31.768420 0.002783 LBFGSLineSearch: 147 15:59:31 -31.768420 0.002783 LBFGSLineSearch: 148 15:59:32 -31.768420 0.002783 LBFGSLineSearch: 149 15:59:33 -31.768420 0.002783 LBFGSLineSearch: 150 15:59:35 -31.768420 0.002783 LBFGSLineSearch: 151 15:59:35 -31.768420 0.002783 LBFGSLineSearch: 152 15:59:36 -31.768420 0.002783 LBFGSLineSearch: 153 15:59:37 -31.768420 0.002783 LBFGSLineSearch: 154 15:59:38 -31.768420 0.002783 LBFGSLineSearch: 155 15:59:40 -31.768420 0.002783 LBFGSLineSearch: 156 15:59:41 -31.768420 0.002783 LBFGSLineSearch: 157 15:59:43 -31.768420 0.002783 LBFGSLineSearch: 158 15:59:44 -31.768420 0.002783 LBFGSLineSearch: 159 15:59:46 -31.768420 0.002783 LBFGSLineSearch: 160 15:59:47 -31.768420 0.002783 LBFGSLineSearch: 161 15:59:49 -31.768420 0.002783 LBFGSLineSearch: 162 15:59:50 -31.768420 0.002783 LBFGSLineSearch: 163 15:59:51 -31.768420 0.002783 LBFGSLineSearch: 164 15:59:52 -31.768420 0.002783 LBFGSLineSearch: 165 15:59:53 -31.768420 0.002783 LBFGSLineSearch: 166 15:59:56 -31.768420 0.002783 LBFGSLineSearch: 167 15:59:57 -31.768420 0.002783 LBFGSLineSearch: 168 15:59:58 -31.768420 0.002783 LBFGSLineSearch: 169 15:59:58 -31.768420 0.002783 LBFGSLineSearch: 170 16:00:01 -31.768420 0.002783 LBFGSLineSearch: 171 16:00:03 -31.768420 0.002783 LBFGSLineSearch: 172 16:00:04 -31.768420 0.002783 LBFGSLineSearch: 173 16:00:05 -31.768420 0.002783 LBFGSLineSearch: 174 16:00:05 -31.768420 0.002783 LBFGSLineSearch: 175 16:00:07 -31.768420 0.002783 LBFGSLineSearch: 176 16:00:08 -31.768420 0.002783 LBFGSLineSearch: 177 16:00:09 -31.768420 0.002783 LBFGSLineSearch: 178 16:00:10 -31.768420 0.002783 LBFGSLineSearch: 179 16:00:12 -31.768420 0.002783 LBFGSLineSearch: 180 16:00:15 -31.768420 0.002783 LBFGSLineSearch: 181 16:00:17 -31.768420 0.002783 LBFGSLineSearch: 182 16:00:21 -31.768420 0.002783 LBFGSLineSearch: 183 16:00:22 -31.768420 0.002783 LBFGSLineSearch: 184 16:00:23 -31.768420 0.002783 LBFGSLineSearch: 185 16:00:24 -31.768420 0.002783 LBFGSLineSearch: 186 16:00:25 -31.768420 0.002783 LBFGSLineSearch: 187 16:00:26 -31.768420 0.002783 LBFGSLineSearch: 188 16:00:27 -31.768420 0.002783 LBFGSLineSearch: 189 16:00:28 -31.768420 0.002783 LBFGSLineSearch: 190 16:00:29 -31.768420 0.002783 LBFGSLineSearch: 191 16:00:31 -31.768420 0.002783 LBFGSLineSearch: 192 16:00:32 -31.768420 0.002783 LBFGSLineSearch: 193 16:00:33 -31.768420 0.002783 LBFGSLineSearch: 194 16:00:34 -31.768420 0.002783 LBFGSLineSearch: 195 16:00:37 -31.768420 0.002783 LBFGSLineSearch: 196 16:00:40 -31.768420 0.002783 LBFGSLineSearch: 197 16:00:42 -31.768420 0.002783 LBFGSLineSearch: 198 16:00:44 -31.768420 0.002783 LBFGSLineSearch: 199 16:00:45 -31.768420 0.002783 LBFGSLineSearch: 200 16:00:46 -31.768420 0.002783 The minimization failed to converge. See kim-tools.log for more info