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_tI24_122_d_e" }, "stoichiometric-species": { "source-value": [ "C", "N" ] }, "a": { "source-value": 6.479, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 0.53031332, 0.94297342, 0.43079052, 0.31107343, 0.28538343 ] }, "library-prototype-label": { "source-value": "AB2_tI24_122_d_e-001" }, "short-name": { "source-value": "carbo-nitride; C1N2, ICSD #247677" }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_274773194776_000" ] ] }, "duplicate_reference_data": [] } ] NOTE: The configuration you provided has a maximum force component 5.166881002094435 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Step Time Energy fmax LBFGSLineSearch: 0 13:44:48 -56.427949 10.431004 LBFGSLineSearch: 1 13:44:50 -59.097634 7.086786 LBFGSLineSearch: 2 13:44:52 -63.020618 4.330896 LBFGSLineSearch: 3 13:44:55 -63.381549 2.135625 LBFGSLineSearch: 4 13:44:56 -63.719916 7.056849 LBFGSLineSearch: 5 13:44:59 -64.102240 1.870975 LBFGSLineSearch: 6 13:45:01 -64.383297 0.634700 LBFGSLineSearch: 7 13:45:02 -64.462142 0.574933 LBFGSLineSearch: 8 13:45:04 -64.508780 0.666014 LBFGSLineSearch: 9 13:45:06 -64.569078 0.604960 LBFGSLineSearch: 10 13:45:08 -64.620502 0.424143 LBFGSLineSearch: 11 13:45:09 -64.648881 0.163977 LBFGSLineSearch: 12 13:45:10 -64.650302 0.106214 LBFGSLineSearch: 13 13:45:13 -64.650563 0.092897 LBFGSLineSearch: 14 13:45:17 -64.652506 0.051427 LBFGSLineSearch: 15 13:45:18 -64.652634 0.006224 LBFGSLineSearch: 16 13:45:19 -64.652636 0.000839 LBFGSLineSearch: 17 13:45:21 -64.652636 0.000075 LBFGSLineSearch: 18 13:45:25 -64.652636 0.000075 LBFGSLineSearch: 19 13:45:27 -64.652636 0.000075 LBFGSLineSearch: 20 13:45:28 -64.652636 0.000075 LBFGSLineSearch: 21 13:45:30 -64.652636 0.000075 LBFGSLineSearch: 22 13:45:32 -64.652636 0.000075 LBFGSLineSearch: 23 13:45:34 -64.652636 0.000075 LBFGSLineSearch: 24 13:45:37 -64.652636 0.000075 LBFGSLineSearch: 25 13:45:38 -64.652636 0.000075 LBFGSLineSearch: 26 13:45:40 -64.652636 0.000075 LBFGSLineSearch: 27 13:45:42 -64.652636 0.000075 LBFGSLineSearch: 28 13:45:44 -64.652636 0.000075 LBFGSLineSearch: 29 13:45:45 -64.652636 0.000075 LBFGSLineSearch: 30 13:45:47 -64.652636 0.000075 LBFGSLineSearch: 31 13:45:50 -64.652636 0.000075 LBFGSLineSearch: 32 13:45:52 -64.652636 0.000075 LBFGSLineSearch: 33 13:45:53 -64.652636 0.000075 LBFGSLineSearch: 34 13:45:55 -64.652636 0.000075 LBFGSLineSearch: 35 13:45:57 -64.652636 0.000075 LBFGSLineSearch: 36 13:45:58 -64.652636 0.000075 LBFGSLineSearch: 37 13:45:59 -64.652636 0.000075 LBFGSLineSearch: 38 13:46:00 -64.652636 0.000075 LBFGSLineSearch: 39 13:46:03 -64.652636 0.000075 LBFGSLineSearch: 40 13:46:05 -64.652636 0.000075 LBFGSLineSearch: 41 13:46:07 -64.652636 0.000075 LBFGSLineSearch: 42 13:46:09 -64.652636 0.000075 LBFGSLineSearch: 43 13:46:10 -64.652636 0.000075 LBFGSLineSearch: 44 13:46:12 -64.652636 0.000075 LBFGSLineSearch: 45 13:46:13 -64.652636 0.000075 LBFGSLineSearch: 46 13:46:14 -64.652636 0.000075 LBFGSLineSearch: 47 13:46:16 -64.652636 0.000075 LBFGSLineSearch: 48 13:46:18 -64.652636 0.000075 LBFGSLineSearch: 49 13:46:19 -64.652636 0.000075 LBFGSLineSearch: 50 13:46:21 -64.652636 0.000075 LBFGSLineSearch: 51 13:46:23 -64.652636 0.000075 LBFGSLineSearch: 52 13:46:24 -64.652636 0.000075 LBFGSLineSearch: 53 13:46:25 -64.652636 0.000075 LBFGSLineSearch: 54 13:46:27 -64.652636 0.000075 LBFGSLineSearch: 55 13:46:28 -64.652636 0.000075 LBFGSLineSearch: 56 13:46:29 -64.652636 0.000075 LBFGSLineSearch: 57 13:46:30 -64.652636 0.000075 LBFGSLineSearch: 58 13:46:32 -64.652636 0.000075 LBFGSLineSearch: 59 13:46:34 -64.652636 0.000075 LBFGSLineSearch: 60 13:46:35 -64.652636 0.000075 LBFGSLineSearch: 61 13:46:36 -64.652636 0.000075 LBFGSLineSearch: 62 13:46:37 -64.652636 0.000075 LBFGSLineSearch: 63 13:46:39 -64.652636 0.000075 LBFGSLineSearch: 64 13:46:41 -64.652636 0.000075 LBFGSLineSearch: 65 13:46:42 -64.652636 0.000075 LBFGSLineSearch: 66 13:46:43 -64.652636 0.000075 LBFGSLineSearch: 67 13:46:46 -64.652636 0.000075 LBFGSLineSearch: 68 13:46:47 -64.652636 0.000075 LBFGSLineSearch: 69 13:46:49 -64.652636 0.000075 LBFGSLineSearch: 70 13:46:51 -64.652636 0.000075 LBFGSLineSearch: 71 13:46:52 -64.652636 0.000075 LBFGSLineSearch: 72 13:46:53 -64.652636 0.000075 LBFGSLineSearch: 73 13:46:56 -64.652636 0.000075 LBFGSLineSearch: 74 13:46:57 -64.652636 0.000075 LBFGSLineSearch: 75 13:46:58 -64.652636 0.000075 LBFGSLineSearch: 76 13:47:00 -64.652636 0.000075 LBFGSLineSearch: 77 13:47:02 -64.652636 0.000075 LBFGSLineSearch: 78 13:47:04 -64.652636 0.000075 LBFGSLineSearch: 79 13:47:06 -64.652636 0.000075 LBFGSLineSearch: 80 13:47:08 -64.652636 0.000075 LBFGSLineSearch: 81 13:47:09 -64.652636 0.000075 LBFGSLineSearch: 82 13:47:11 -64.652636 0.000075 LBFGSLineSearch: 83 13:47:13 -64.652636 0.000075 LBFGSLineSearch: 84 13:47:14 -64.652636 0.000075 LBFGSLineSearch: 85 13:47:16 -64.652636 0.000075 LBFGSLineSearch: 86 13:47:18 -64.652636 0.000075 LBFGSLineSearch: 87 13:47:19 -64.652636 0.000075 LBFGSLineSearch: 88 13:47:21 -64.652636 0.000075 LBFGSLineSearch: 89 13:47:22 -64.652636 0.000075 LBFGSLineSearch: 90 13:47:24 -64.652636 0.000075 LBFGSLineSearch: 91 13:47:25 -64.652636 0.000075 LBFGSLineSearch: 92 13:47:26 -64.652636 0.000075 LBFGSLineSearch: 93 13:47:28 -64.652636 0.000075 LBFGSLineSearch: 94 13:47:29 -64.652636 0.000075 LBFGSLineSearch: 95 13:47:31 -64.652636 0.000075 LBFGSLineSearch: 96 13:47:33 -64.652636 0.000075 LBFGSLineSearch: 97 13:47:35 -64.652636 0.000075 LBFGSLineSearch: 98 13:47:37 -64.652636 0.000075 LBFGSLineSearch: 99 13:47:38 -64.652636 0.000075 LBFGSLineSearch: 100 13:47:39 -64.652636 0.000075 LBFGSLineSearch: 101 13:47:40 -64.652636 0.000075 LBFGSLineSearch: 102 13:47:42 -64.652636 0.000075 LBFGSLineSearch: 103 13:47:45 -64.652636 0.000075 LBFGSLineSearch: 104 13:47:48 -64.652636 0.000075 LBFGSLineSearch: 105 13:47:49 -64.652636 0.000075 LBFGSLineSearch: 106 13:47:50 -64.652636 0.000075 LBFGSLineSearch: 107 13:47:52 -64.652636 0.000075 LBFGSLineSearch: 108 13:47:54 -64.652636 0.000075 LBFGSLineSearch: 109 13:47:55 -64.652636 0.000075 LBFGSLineSearch: 110 13:47:56 -64.652636 0.000075 LBFGSLineSearch: 111 13:47:58 -64.652636 0.000075 LBFGSLineSearch: 112 13:47:59 -64.652636 0.000075 LBFGSLineSearch: 113 13:48:01 -64.652636 0.000075 LBFGSLineSearch: 114 13:48:03 -64.652636 0.000075 LBFGSLineSearch: 115 13:48:05 -64.652636 0.000075 LBFGSLineSearch: 116 13:48:06 -64.652636 0.000075 LBFGSLineSearch: 117 13:48:08 -64.652636 0.000075 LBFGSLineSearch: 118 13:48:10 -64.652636 0.000075 LBFGSLineSearch: 119 13:48:11 -64.652636 0.000075 LBFGSLineSearch: 120 13:48:13 -64.652636 0.000075 LBFGSLineSearch: 121 13:48:14 -64.652636 0.000075 LBFGSLineSearch: 122 13:48:17 -64.652636 0.000075 LBFGSLineSearch: 123 13:48:18 -64.652636 0.000075 LBFGSLineSearch: 124 13:48:21 -64.652636 0.000075 LBFGSLineSearch: 125 13:48:22 -64.652636 0.000075 LBFGSLineSearch: 126 13:48:23 -64.652636 0.000075 LBFGSLineSearch: 127 13:48:25 -64.652636 0.000075 LBFGSLineSearch: 128 13:48:27 -64.652636 0.000075 LBFGSLineSearch: 129 13:48:29 -64.652636 0.000075 LBFGSLineSearch: 130 13:48:31 -64.652636 0.000075 LBFGSLineSearch: 131 13:48:32 -64.652636 0.000075 LBFGSLineSearch: 132 13:48:33 -64.652636 0.000075 LBFGSLineSearch: 133 13:48:34 -64.652636 0.000075 LBFGSLineSearch: 134 13:48:35 -64.652636 0.000075 LBFGSLineSearch: 135 13:48:37 -64.652636 0.000075 LBFGSLineSearch: 136 13:48:40 -64.652636 0.000075 LBFGSLineSearch: 137 13:48:42 -64.652636 0.000075 LBFGSLineSearch: 138 13:48:43 -64.652636 0.000075 LBFGSLineSearch: 139 13:48:45 -64.652636 0.000075 LBFGSLineSearch: 140 13:48:47 -64.652636 0.000075 LBFGSLineSearch: 141 13:48:49 -64.652636 0.000075 LBFGSLineSearch: 142 13:48:50 -64.652636 0.000075 LBFGSLineSearch: 143 13:48:51 -64.652636 0.000075 LBFGSLineSearch: 144 13:48:54 -64.652636 0.000075 LBFGSLineSearch: 145 13:48:55 -64.652636 0.000075 LBFGSLineSearch: 146 13:48:57 -64.652636 0.000075 LBFGSLineSearch: 147 13:48:59 -64.652636 0.000075 LBFGSLineSearch: 148 13:49:02 -64.652636 0.000075 LBFGSLineSearch: 149 13:49:04 -64.652636 0.000075 LBFGSLineSearch: 150 13:49:06 -64.652636 0.000075 LBFGSLineSearch: 151 13:49:07 -64.652636 0.000075 LBFGSLineSearch: 152 13:49:08 -64.652636 0.000075 LBFGSLineSearch: 153 13:49:10 -64.652636 0.000075 LBFGSLineSearch: 154 13:49:11 -64.652636 0.000075 LBFGSLineSearch: 155 13:49:14 -64.652636 0.000075 LBFGSLineSearch: 156 13:49:16 -64.652636 0.000075 LBFGSLineSearch: 157 13:49:17 -64.652636 0.000075 LBFGSLineSearch: 158 13:49:20 -64.652636 0.000075 LBFGSLineSearch: 159 13:49:21 -64.652636 0.000075 LBFGSLineSearch: 160 13:49:23 -64.652636 0.000075 LBFGSLineSearch: 161 13:49:25 -64.652636 0.000075 LBFGSLineSearch: 162 13:49:26 -64.652636 0.000075 LBFGSLineSearch: 163 13:49:30 -64.652636 0.000075 LBFGSLineSearch: 164 13:49:31 -64.652636 0.000075 LBFGSLineSearch: 165 13:49:33 -64.652636 0.000075 LBFGSLineSearch: 166 13:49:34 -64.652636 0.000075 LBFGSLineSearch: 167 13:49:35 -64.652636 0.000075 LBFGSLineSearch: 168 13:49:37 -64.652636 0.000075 LBFGSLineSearch: 169 13:49:38 -64.652636 0.000075 LBFGSLineSearch: 170 13:49:40 -64.652636 0.000075 LBFGSLineSearch: 171 13:49:41 -64.652636 0.000075 LBFGSLineSearch: 172 13:49:43 -64.652636 0.000075 LBFGSLineSearch: 173 13:49:44 -64.652636 0.000075 LBFGSLineSearch: 174 13:49:46 -64.652636 0.000075 LBFGSLineSearch: 175 13:49:47 -64.652636 0.000075 LBFGSLineSearch: 176 13:49:50 -64.652636 0.000075 LBFGSLineSearch: 177 13:49:51 -64.652636 0.000075 LBFGSLineSearch: 178 13:49:53 -64.652636 0.000075 LBFGSLineSearch: 179 13:49:54 -64.652636 0.000075 LBFGSLineSearch: 180 13:49:56 -64.652636 0.000075 LBFGSLineSearch: 181 13:49:58 -64.652636 0.000075 LBFGSLineSearch: 182 13:50:00 -64.652636 0.000075 LBFGSLineSearch: 183 13:50:02 -64.652636 0.000075 LBFGSLineSearch: 184 13:50:03 -64.652636 0.000075 LBFGSLineSearch: 185 13:50:05 -64.652636 0.000075 LBFGSLineSearch: 186 13:50:07 -64.652636 0.000075 LBFGSLineSearch: 187 13:50:08 -64.652636 0.000075 LBFGSLineSearch: 188 13:50:10 -64.652636 0.000075 LBFGSLineSearch: 189 13:50:11 -64.652636 0.000075 LBFGSLineSearch: 190 13:50:12 -64.652636 0.000075 LBFGSLineSearch: 191 13:50:14 -64.652636 0.000075 LBFGSLineSearch: 192 13:50:16 -64.652636 0.000075 LBFGSLineSearch: 193 13:50:18 -64.652636 0.000075 LBFGSLineSearch: 194 13:50:19 -64.652636 0.000075 LBFGSLineSearch: 195 13:50:21 -64.652636 0.000075 LBFGSLineSearch: 196 13:50:24 -64.652636 0.000075 LBFGSLineSearch: 197 13:50:25 -64.652636 0.000075 LBFGSLineSearch: 198 13:50:26 -64.652636 0.000075 LBFGSLineSearch: 199 13:50:28 -64.652636 0.000075 LBFGSLineSearch: 200 13:50:29 -64.652636 0.000075 The minimization failed to converge. See kim-tools.log for more info