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": "A3B2_cP20_215_i_2e" }, "stoichiometric-species": { "source-value": [ "C", "N" ] }, "a": { "source-value": 5.0868, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 0.24728374, 0.73225255, 0.15596662, 0.49723786 ] }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_503852891214_000" ] ] }, "duplicate_reference_data": [] } ] NOTE: The configuration you provided has a maximum force component 2.947165797788007 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Step Time Energy fmax LBFGSLineSearch: 0 14:30:44 -120.334400 10.470299 LBFGSLineSearch: 1 14:31:06 -122.499376 10.466828 LBFGSLineSearch: 2 14:31:19 -128.589430 12.332576 LBFGSLineSearch: 3 14:31:34 -131.899314 13.991395 LBFGSLineSearch: 4 14:31:38 -135.012799 4.903192 LBFGSLineSearch: 5 14:31:40 -135.077550 1.258668 LBFGSLineSearch: 6 14:31:43 -135.206382 3.168421 LBFGSLineSearch: 7 14:31:43 -135.339687 2.821435 LBFGSLineSearch: 8 14:31:45 -135.403894 1.424339 LBFGSLineSearch: 9 14:31:48 -135.471628 0.874466 LBFGSLineSearch: 10 14:31:51 -135.489874 0.670239 LBFGSLineSearch: 11 14:31:55 -135.498012 0.341701 LBFGSLineSearch: 12 14:31:58 -135.501199 0.257628 LBFGSLineSearch: 13 14:31:59 -135.502138 0.171700 LBFGSLineSearch: 14 14:31:59 -135.502262 0.033869 LBFGSLineSearch: 15 14:31:59 -135.502280 0.001368 LBFGSLineSearch: 16 14:32:12 -135.502280 0.000877 LBFGSLineSearch: 17 14:32:16 -135.502280 0.000877 LBFGSLineSearch: 18 14:32:20 -135.502280 0.000877 LBFGSLineSearch: 19 14:32:24 -135.502280 0.000876 LBFGSLineSearch: 20 14:32:26 -135.502280 0.000876 LBFGSLineSearch: 21 14:32:30 -135.502280 0.000876 LBFGSLineSearch: 22 14:32:32 -135.502280 0.000876 LBFGSLineSearch: 23 14:32:34 -135.502280 0.000876 LBFGSLineSearch: 24 14:32:39 -135.502280 0.000876 LBFGSLineSearch: 25 14:32:48 -135.502280 0.000876 LBFGSLineSearch: 26 14:32:51 -135.502280 0.000876 LBFGSLineSearch: 27 14:32:57 -135.502280 0.000876 LBFGSLineSearch: 28 14:33:00 -135.502280 0.000876 LBFGSLineSearch: 29 14:33:01 -135.502280 0.000876 LBFGSLineSearch: 30 14:33:03 -135.502280 0.000876 LBFGSLineSearch: 31 14:33:06 -135.502280 0.000876 LBFGSLineSearch: 32 14:33:10 -135.502280 0.000876 LBFGSLineSearch: 33 14:33:12 -135.502280 0.000876 LBFGSLineSearch: 34 14:33:13 -135.502280 0.000876 LBFGSLineSearch: 35 14:33:18 -135.502280 0.000876 LBFGSLineSearch: 36 14:33:26 -135.502280 0.000876 LBFGSLineSearch: 37 14:33:34 -135.502280 0.000876 LBFGSLineSearch: 38 14:33:36 -135.502280 0.000876 LBFGSLineSearch: 39 14:33:37 -135.502280 0.000876 LBFGSLineSearch: 40 14:33:38 -135.502280 0.000876 LBFGSLineSearch: 41 14:33:41 -135.502280 0.000876 LBFGSLineSearch: 42 14:33:45 -135.502280 0.000876 LBFGSLineSearch: 43 14:33:47 -135.502280 0.000876 LBFGSLineSearch: 44 14:33:53 -135.502280 0.000876 LBFGSLineSearch: 45 14:33:54 -135.502280 0.000876 LBFGSLineSearch: 46 14:34:00 -135.502280 0.000876 LBFGSLineSearch: 47 14:34:09 -135.502280 0.000876 LBFGSLineSearch: 48 14:34:15 -135.502280 0.000876 LBFGSLineSearch: 49 14:34:18 -135.502280 0.000876 LBFGSLineSearch: 50 14:34:27 -135.502280 0.000876 LBFGSLineSearch: 51 14:34:36 -135.502280 0.000876 LBFGSLineSearch: 52 14:34:42 -135.502280 0.000876 LBFGSLineSearch: 53 14:34:45 -135.502280 0.000876 LBFGSLineSearch: 54 14:34:47 -135.502280 0.000876 LBFGSLineSearch: 55 14:34:50 -135.502280 0.000876 LBFGSLineSearch: 56 14:34:52 -135.502280 0.000876 LBFGSLineSearch: 57 14:34:54 -135.502280 0.000876 LBFGSLineSearch: 58 14:34:56 -135.502280 0.000876 LBFGSLineSearch: 59 14:34:58 -135.502280 0.000876 LBFGSLineSearch: 60 14:34:59 -135.502280 0.000876 LBFGSLineSearch: 61 14:35:01 -135.502280 0.000876 LBFGSLineSearch: 62 14:35:02 -135.502280 0.000876 LBFGSLineSearch: 63 14:35:03 -135.502280 0.000876 LBFGSLineSearch: 64 14:35:04 -135.502280 0.000876 LBFGSLineSearch: 65 14:35:07 -135.502280 0.000876 LBFGSLineSearch: 66 14:35:08 -135.502280 0.000876 LBFGSLineSearch: 67 14:35:12 -135.502280 0.000876 LBFGSLineSearch: 68 14:35:13 -135.502280 0.000876 LBFGSLineSearch: 69 14:35:14 -135.502280 0.000876 LBFGSLineSearch: 70 14:35:15 -135.502280 0.000876 LBFGSLineSearch: 71 14:35:16 -135.502280 0.000876 LBFGSLineSearch: 72 14:35:17 -135.502280 0.000876 LBFGSLineSearch: 73 14:35:18 -135.502280 0.000876 LBFGSLineSearch: 74 14:35:19 -135.502280 0.000876 LBFGSLineSearch: 75 14:35:20 -135.502280 0.000876 LBFGSLineSearch: 76 14:35:24 -135.502280 0.000876 LBFGSLineSearch: 77 14:35:26 -135.502280 0.000876 LBFGSLineSearch: 78 14:35:34 -135.502280 0.000876 LBFGSLineSearch: 79 14:35:39 -135.502280 0.000876 LBFGSLineSearch: 80 14:35:41 -135.502280 0.000876 LBFGSLineSearch: 81 14:35:44 -135.502280 0.000876 LBFGSLineSearch: 82 14:35:46 -135.502280 0.000876 LBFGSLineSearch: 83 14:35:48 -135.502280 0.000876 LBFGSLineSearch: 84 14:35:49 -135.502280 0.000876 LBFGSLineSearch: 85 14:35:50 -135.502280 0.000876 LBFGSLineSearch: 86 14:35:51 -135.502280 0.000876 LBFGSLineSearch: 87 14:35:53 -135.502280 0.000876 LBFGSLineSearch: 88 14:35:54 -135.502280 0.000876 LBFGSLineSearch: 89 14:35:55 -135.502280 0.000876 LBFGSLineSearch: 90 14:35:56 -135.502280 0.000876 LBFGSLineSearch: 91 14:35:58 -135.502280 0.000876 LBFGSLineSearch: 92 14:35:59 -135.502280 0.000876 LBFGSLineSearch: 93 14:36:00 -135.502280 0.000876 LBFGSLineSearch: 94 14:36:01 -135.502280 0.000876 LBFGSLineSearch: 95 14:36:02 -135.502280 0.000876 LBFGSLineSearch: 96 14:36:03 -135.502280 0.000876 LBFGSLineSearch: 97 14:36:04 -135.502280 0.000876 LBFGSLineSearch: 98 14:36:05 -135.502280 0.000876 LBFGSLineSearch: 99 14:36:06 -135.502280 0.000876 LBFGSLineSearch: 100 14:36:07 -135.502280 0.000876 LBFGSLineSearch: 101 14:36:09 -135.502280 0.000876 LBFGSLineSearch: 102 14:36:09 -135.502280 0.000876 LBFGSLineSearch: 103 14:36:10 -135.502280 0.000876 LBFGSLineSearch: 104 14:36:11 -135.502280 0.000876 LBFGSLineSearch: 105 14:36:12 -135.502280 0.000876 LBFGSLineSearch: 106 14:36:14 -135.502280 0.000876 LBFGSLineSearch: 107 14:36:15 -135.502280 0.000673 LBFGSLineSearch: 108 14:36:17 -135.502280 0.000673 LBFGSLineSearch: 109 14:36:18 -135.502280 0.000673 LBFGSLineSearch: 110 14:36:18 -135.502280 0.001235 LBFGSLineSearch: 111 14:36:19 -135.502280 0.001235 LBFGSLineSearch: 112 14:36:20 -135.502280 0.001235 LBFGSLineSearch: 113 14:36:20 -135.502280 0.001235 LBFGSLineSearch: 114 14:36:21 -135.502280 0.001235 LBFGSLineSearch: 115 14:36:22 -135.502280 0.001235 LBFGSLineSearch: 116 14:36:23 -135.502280 0.001235 LBFGSLineSearch: 117 14:36:25 -135.502280 0.001235 LBFGSLineSearch: 118 14:36:25 -135.502280 0.001235 LBFGSLineSearch: 119 14:36:26 -135.502280 0.001235 LBFGSLineSearch: 120 14:36:27 -135.502280 0.001235 LBFGSLineSearch: 121 14:36:28 -135.502280 0.001235 LBFGSLineSearch: 122 14:36:29 -135.502280 0.001235 LBFGSLineSearch: 123 14:36:30 -135.502280 0.001235 LBFGSLineSearch: 124 14:36:31 -135.502280 0.001235 LBFGSLineSearch: 125 14:36:32 -135.502280 0.001235 LBFGSLineSearch: 126 14:36:33 -135.502280 0.001235 LBFGSLineSearch: 127 14:36:35 -135.502280 0.001235 LBFGSLineSearch: 128 14:36:41 -135.502280 0.001235 LBFGSLineSearch: 129 14:36:45 -135.502280 0.001235 LBFGSLineSearch: 130 14:36:48 -135.502280 0.001235 LBFGSLineSearch: 131 14:36:49 -135.502280 0.001235 LBFGSLineSearch: 132 14:36:51 -135.502280 0.001235 LBFGSLineSearch: 133 14:36:52 -135.502280 0.001235 LBFGSLineSearch: 134 14:36:53 -135.502280 0.001235 LBFGSLineSearch: 135 14:36:54 -135.502280 0.001235 LBFGSLineSearch: 136 14:36:55 -135.502280 0.001235 LBFGSLineSearch: 137 14:36:56 -135.502280 0.001235 LBFGSLineSearch: 138 14:36:57 -135.502280 0.001235 LBFGSLineSearch: 139 14:36:58 -135.502280 0.001235 LBFGSLineSearch: 140 14:36:58 -135.502280 0.001235 LBFGSLineSearch: 141 14:37:00 -135.502280 0.001235 LBFGSLineSearch: 142 14:37:00 -135.502280 0.001235 LBFGSLineSearch: 143 14:37:01 -135.502280 0.001235 LBFGSLineSearch: 144 14:37:03 -135.502280 0.001235 LBFGSLineSearch: 145 14:37:04 -135.502280 0.001235 LBFGSLineSearch: 146 14:37:05 -135.502280 0.001235 LBFGSLineSearch: 147 14:37:06 -135.502280 0.001235 LBFGSLineSearch: 148 14:37:07 -135.502280 0.001235 LBFGSLineSearch: 149 14:37:07 -135.502280 0.001235 LBFGSLineSearch: 150 14:37:08 -135.502280 0.001235 LBFGSLineSearch: 151 14:37:09 -135.502280 0.001235 LBFGSLineSearch: 152 14:37:10 -135.502280 0.001235 LBFGSLineSearch: 153 14:37:11 -135.502280 0.001235 LBFGSLineSearch: 154 14:37:12 -135.502280 0.001235 LBFGSLineSearch: 155 14:37:13 -135.502280 0.001235 LBFGSLineSearch: 156 14:37:14 -135.502280 0.001235 LBFGSLineSearch: 157 14:37:14 -135.502280 0.001235 LBFGSLineSearch: 158 14:37:15 -135.502280 0.001235 LBFGSLineSearch: 159 14:37:16 -135.502280 0.001235 LBFGSLineSearch: 160 14:37:17 -135.502280 0.001235 LBFGSLineSearch: 161 14:37:18 -135.502280 0.001235 LBFGSLineSearch: 162 14:37:19 -135.502280 0.001235 LBFGSLineSearch: 163 14:37:20 -135.502280 0.001235 LBFGSLineSearch: 164 14:37:21 -135.502280 0.001235 LBFGSLineSearch: 165 14:37:22 -135.502280 0.001235 LBFGSLineSearch: 166 14:37:23 -135.502280 0.001235 LBFGSLineSearch: 167 14:37:24 -135.502280 0.001235 LBFGSLineSearch: 168 14:37:25 -135.502280 0.001235 LBFGSLineSearch: 169 14:37:25 -135.502280 0.001235 LBFGSLineSearch: 170 14:37:26 -135.502280 0.001235 LBFGSLineSearch: 171 14:37:27 -135.502280 0.001235 LBFGSLineSearch: 172 14:37:28 -135.502280 0.001235 LBFGSLineSearch: 173 14:37:29 -135.502280 0.001235 LBFGSLineSearch: 174 14:37:30 -135.502280 0.001235 LBFGSLineSearch: 175 14:37:31 -135.502280 0.001235 LBFGSLineSearch: 176 14:37:31 -135.502280 0.001235 LBFGSLineSearch: 177 14:37:32 -135.502280 0.001235 LBFGSLineSearch: 178 14:37:33 -135.502280 0.001235 LBFGSLineSearch: 179 14:37:34 -135.502280 0.001235 LBFGSLineSearch: 180 14:37:35 -135.502280 0.001235 LBFGSLineSearch: 181 14:37:36 -135.502280 0.001235 LBFGSLineSearch: 182 14:37:37 -135.502280 0.001235 LBFGSLineSearch: 183 14:37:38 -135.502280 0.001235 LBFGSLineSearch: 184 14:37:39 -135.502280 0.001235 LBFGSLineSearch: 185 14:37:40 -135.502280 0.001235 LBFGSLineSearch: 186 14:37:41 -135.502280 0.001235 LBFGSLineSearch: 187 14:37:42 -135.502280 0.001235 LBFGSLineSearch: 188 14:37:43 -135.502280 0.001235 LBFGSLineSearch: 189 14:37:44 -135.502280 0.001235 LBFGSLineSearch: 190 14:37:45 -135.502280 0.001235 LBFGSLineSearch: 191 14:37:46 -135.502280 0.001235 LBFGSLineSearch: 192 14:37:46 -135.502280 0.001235 LBFGSLineSearch: 193 14:37:47 -135.502280 0.001235 LBFGSLineSearch: 194 14:37:48 -135.502280 0.001235 LBFGSLineSearch: 195 14:37:48 -135.502280 0.001235 LBFGSLineSearch: 196 14:37:50 -135.502280 0.001235 LBFGSLineSearch: 197 14:37:52 -135.502280 0.001235 LBFGSLineSearch: 198 14:37:53 -135.502280 0.001235 LBFGSLineSearch: 199 14:37:54 -135.502280 0.001235 LBFGSLineSearch: 200 14:37:55 -135.502280 0.001235