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": "A3B4_cP7_215_c_e" }, "stoichiometric-species": { "source-value": [ "C", "N" ] }, "a": { "source-value": 3.4558, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 0.25428553 ] }, "library-prototype-label": { "source-value": "A3B4_cP7_215_c_e-001" }, "short-name": { "source-value": "carbo-nitride; C3N4, ICSD #41951" }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_347448925787_000" ] ] }, "duplicate_reference_data": [ "RD_094647504603_000", "RD_295233525245_000" ] } ] NOTE: The configuration you provided has a maximum force component 5.14480959584026 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Step Time Energy fmax LBFGSLineSearch: 0 14:30:18 -39.325157 12.513679 LBFGSLineSearch: 1 14:30:43 -40.256141 5.472953 LBFGSLineSearch: 2 14:31:06 -41.202647 2.830218 LBFGSLineSearch: 3 14:31:19 -41.318622 1.078186 LBFGSLineSearch: 4 14:31:33 -41.332670 0.371163 LBFGSLineSearch: 5 14:31:35 -41.340022 0.071574 LBFGSLineSearch: 6 14:31:36 -41.340058 0.007170 LBFGSLineSearch: 7 14:31:40 -41.340058 0.007170 LBFGSLineSearch: 8 14:31:45 -41.340058 0.007170 LBFGSLineSearch: 9 14:31:49 -41.340058 0.007170 LBFGSLineSearch: 10 14:31:50 -41.340058 0.007170 LBFGSLineSearch: 11 14:31:55 -41.340058 0.007170 LBFGSLineSearch: 12 14:31:56 -41.340058 0.007170 LBFGSLineSearch: 13 14:32:04 -41.340058 0.007170 LBFGSLineSearch: 14 14:32:10 -41.340058 0.007170 LBFGSLineSearch: 15 14:32:12 -41.340058 0.007170 LBFGSLineSearch: 16 14:32:14 -41.340058 0.007170 LBFGSLineSearch: 17 14:32:15 -41.340058 0.007170 LBFGSLineSearch: 18 14:32:16 -41.340058 0.007170 LBFGSLineSearch: 19 14:32:19 -41.340058 0.007170 LBFGSLineSearch: 20 14:32:20 -41.340058 0.007170 LBFGSLineSearch: 21 14:32:26 -41.340058 0.007170 LBFGSLineSearch: 22 14:32:29 -41.340058 0.007170 LBFGSLineSearch: 23 14:32:30 -41.340058 0.007170 LBFGSLineSearch: 24 14:32:35 -41.340058 0.007170 LBFGSLineSearch: 25 14:32:36 -41.340058 0.007170 LBFGSLineSearch: 26 14:32:37 -41.340058 0.007170 LBFGSLineSearch: 27 14:32:40 -41.340058 0.007170 LBFGSLineSearch: 28 14:32:41 -41.340058 0.007170 LBFGSLineSearch: 29 14:32:45 -41.340058 0.007170 LBFGSLineSearch: 30 14:32:46 -41.340058 0.007170 LBFGSLineSearch: 31 14:32:47 -41.340058 0.007170 LBFGSLineSearch: 32 14:32:48 -41.340058 0.007170 LBFGSLineSearch: 33 14:32:51 -41.340058 0.007170 LBFGSLineSearch: 34 14:32:52 -41.340058 0.007170 LBFGSLineSearch: 35 14:32:53 -41.340058 0.007170 LBFGSLineSearch: 36 14:32:56 -41.340058 0.007170 LBFGSLineSearch: 37 14:32:57 -41.340058 0.007170 LBFGSLineSearch: 38 14:32:57 -41.340058 0.007170 LBFGSLineSearch: 39 14:32:59 -41.340058 0.007170 LBFGSLineSearch: 40 14:33:02 -41.340058 0.007170 LBFGSLineSearch: 41 14:33:03 -41.340058 0.007170 LBFGSLineSearch: 42 14:33:04 -41.340058 0.007170 LBFGSLineSearch: 43 14:33:05 -41.340058 0.007170 LBFGSLineSearch: 44 14:33:06 -41.340058 0.007170 LBFGSLineSearch: 45 14:33:07 -41.340058 0.007170 LBFGSLineSearch: 46 14:33:09 -41.340058 0.007170 LBFGSLineSearch: 47 14:33:09 -41.340058 0.007170 LBFGSLineSearch: 48 14:33:11 -41.340058 0.007170 LBFGSLineSearch: 49 14:33:15 -41.340058 0.007170 LBFGSLineSearch: 50 14:33:15 -41.340058 0.007170 LBFGSLineSearch: 51 14:33:18 -41.340058 0.007170 LBFGSLineSearch: 52 14:33:19 -41.340058 0.007170 LBFGSLineSearch: 53 14:33:28 -41.340058 0.007170 LBFGSLineSearch: 54 14:33:29 -41.340058 0.007170 LBFGSLineSearch: 55 14:33:34 -41.340058 0.007170 LBFGSLineSearch: 56 14:33:35 -41.340058 0.007170 LBFGSLineSearch: 57 14:33:36 -41.340058 0.007170 LBFGSLineSearch: 58 14:33:37 -41.340058 0.007170 LBFGSLineSearch: 59 14:33:38 -41.340058 0.007170 LBFGSLineSearch: 60 14:33:39 -41.340058 0.007170 LBFGSLineSearch: 61 14:33:40 -41.340058 0.007170 LBFGSLineSearch: 62 14:33:41 -41.340058 0.007170 LBFGSLineSearch: 63 14:33:42 -41.340058 0.007170 LBFGSLineSearch: 64 14:33:43 -41.340058 0.007170 LBFGSLineSearch: 65 14:33:44 -41.340058 0.007170 LBFGSLineSearch: 66 14:33:45 -41.340058 0.007170 LBFGSLineSearch: 67 14:33:46 -41.340058 0.007170 LBFGSLineSearch: 68 14:33:47 -41.340058 0.007170 LBFGSLineSearch: 69 14:33:49 -41.340058 0.007170 LBFGSLineSearch: 70 14:33:51 -41.340058 0.007170 LBFGSLineSearch: 71 14:33:52 -41.340058 0.007170 LBFGSLineSearch: 72 14:33:56 -41.340058 0.007170 LBFGSLineSearch: 73 14:33:59 -41.340058 0.007170 LBFGSLineSearch: 74 14:34:00 -41.340058 0.007170 LBFGSLineSearch: 75 14:34:02 -41.340058 0.007170 LBFGSLineSearch: 76 14:34:03 -41.340058 0.007170 LBFGSLineSearch: 77 14:34:03 -41.340058 0.007170 LBFGSLineSearch: 78 14:34:04 -41.340058 0.007170 LBFGSLineSearch: 79 14:34:05 -41.340058 0.007170 LBFGSLineSearch: 80 14:34:06 -41.340058 0.007170 LBFGSLineSearch: 81 14:34:07 -41.340058 0.007170 LBFGSLineSearch: 82 14:34:09 -41.340058 0.007170 LBFGSLineSearch: 83 14:34:09 -41.340058 0.007170 LBFGSLineSearch: 84 14:34:11 -41.340058 0.007170 LBFGSLineSearch: 85 14:34:11 -41.340058 0.007170 LBFGSLineSearch: 86 14:34:12 -41.340058 0.007170 LBFGSLineSearch: 87 14:34:13 -41.340058 0.007170 LBFGSLineSearch: 88 14:34:14 -41.340058 0.007170 LBFGSLineSearch: 89 14:34:18 -41.340058 0.007170 LBFGSLineSearch: 90 14:34:19 -41.340058 0.007170 LBFGSLineSearch: 91 14:34:20 -41.340058 0.007170 LBFGSLineSearch: 92 14:34:30 -41.340058 0.007170 LBFGSLineSearch: 93 14:34:31 -41.340058 0.007170 LBFGSLineSearch: 94 14:34:31 -41.340058 0.007170 LBFGSLineSearch: 95 14:34:33 -41.340058 0.007170 LBFGSLineSearch: 96 14:34:34 -41.340058 0.007170 LBFGSLineSearch: 97 14:34:34 -41.340058 0.007170 LBFGSLineSearch: 98 14:34:36 -41.340058 0.007170 LBFGSLineSearch: 99 14:34:37 -41.340058 0.007170 LBFGSLineSearch: 100 14:34:38 -41.340058 0.007170 LBFGSLineSearch: 101 14:34:38 -41.340058 0.007170 LBFGSLineSearch: 102 14:34:39 -41.340058 0.007170 LBFGSLineSearch: 103 14:34:42 -41.340058 0.007170 LBFGSLineSearch: 104 14:34:43 -41.340058 0.007170 LBFGSLineSearch: 105 14:34:45 -41.340058 0.007170 LBFGSLineSearch: 106 14:34:46 -41.340058 0.007170 LBFGSLineSearch: 107 14:34:47 -41.340058 0.007170 LBFGSLineSearch: 108 14:34:48 -41.340058 0.007170 LBFGSLineSearch: 109 14:34:50 -41.340058 0.007170 LBFGSLineSearch: 110 14:34:50 -41.340058 0.007170 LBFGSLineSearch: 111 14:34:52 -41.340058 0.007170 LBFGSLineSearch: 112 14:34:52 -41.340058 0.007170 LBFGSLineSearch: 113 14:34:54 -41.340058 0.007170 LBFGSLineSearch: 114 14:34:55 -41.340058 0.007170 LBFGSLineSearch: 115 14:34:55 -41.340058 0.007170 LBFGSLineSearch: 116 14:34:57 -41.340058 0.007170 LBFGSLineSearch: 117 14:34:58 -41.340058 0.007170 LBFGSLineSearch: 118 14:34:59 -41.340058 0.007170 LBFGSLineSearch: 119 14:35:01 -41.340058 0.007170 LBFGSLineSearch: 120 14:35:02 -41.340058 0.007170 LBFGSLineSearch: 121 14:35:02 -41.340058 0.007170 LBFGSLineSearch: 122 14:35:04 -41.340058 0.007170 LBFGSLineSearch: 123 14:35:07 -41.340058 0.007170 LBFGSLineSearch: 124 14:35:08 -41.340058 0.007170 LBFGSLineSearch: 125 14:35:09 -41.340058 0.007170 LBFGSLineSearch: 126 14:35:10 -41.340058 0.007170 LBFGSLineSearch: 127 14:35:13 -41.340058 0.007170 LBFGSLineSearch: 128 14:35:21 -41.340058 0.007170 LBFGSLineSearch: 129 14:35:22 -41.340058 0.007170 LBFGSLineSearch: 130 14:35:23 -41.340058 0.007170 LBFGSLineSearch: 131 14:35:24 -41.340058 0.007170 LBFGSLineSearch: 132 14:35:25 -41.340058 0.007170 LBFGSLineSearch: 133 14:35:27 -41.340058 0.007170 LBFGSLineSearch: 134 14:35:28 -41.340058 0.007170 LBFGSLineSearch: 135 14:35:29 -41.340058 0.007170 LBFGSLineSearch: 136 14:35:30 -41.340058 0.007170 LBFGSLineSearch: 137 14:35:32 -41.340058 0.007170 LBFGSLineSearch: 138 14:35:32 -41.340058 0.007170 LBFGSLineSearch: 139 14:35:33 -41.340058 0.007170 LBFGSLineSearch: 140 14:35:34 -41.340058 0.007170 LBFGSLineSearch: 141 14:35:35 -41.340058 0.007170 LBFGSLineSearch: 142 14:35:36 -41.340058 0.007170 LBFGSLineSearch: 143 14:35:37 -41.340058 0.007170 LBFGSLineSearch: 144 14:35:38 -41.340058 0.007170 LBFGSLineSearch: 145 14:35:38 -41.340058 0.007170 LBFGSLineSearch: 146 14:35:39 -41.340058 0.007170 LBFGSLineSearch: 147 14:35:40 -41.340058 0.007170 LBFGSLineSearch: 148 14:35:41 -41.340058 0.007170 LBFGSLineSearch: 149 14:35:42 -41.340058 0.007170 LBFGSLineSearch: 150 14:35:43 -41.340058 0.007170 LBFGSLineSearch: 151 14:35:44 -41.340058 0.007170 LBFGSLineSearch: 152 14:35:46 -41.340058 0.007170 LBFGSLineSearch: 153 14:35:46 -41.340058 0.007170 LBFGSLineSearch: 154 14:35:47 -41.340058 0.007170 LBFGSLineSearch: 155 14:35:48 -41.340058 0.007170 LBFGSLineSearch: 156 14:35:49 -41.340058 0.007170 LBFGSLineSearch: 157 14:35:50 -41.340058 0.007170 LBFGSLineSearch: 158 14:35:51 -41.340058 0.007170 LBFGSLineSearch: 159 14:35:52 -41.340058 0.007170 LBFGSLineSearch: 160 14:35:53 -41.340058 0.007170 LBFGSLineSearch: 161 14:35:53 -41.340058 0.007170 LBFGSLineSearch: 162 14:35:54 -41.340058 0.007170 LBFGSLineSearch: 163 14:35:55 -41.340058 0.007170 LBFGSLineSearch: 164 14:35:55 -41.340058 0.007170 LBFGSLineSearch: 165 14:35:57 -41.340058 0.007170 LBFGSLineSearch: 166 14:35:57 -41.340058 0.007170 LBFGSLineSearch: 167 14:35:58 -41.340058 0.007170 LBFGSLineSearch: 168 14:35:59 -41.340058 0.007170 LBFGSLineSearch: 169 14:36:00 -41.340058 0.007170 LBFGSLineSearch: 170 14:36:01 -41.340058 0.007170 LBFGSLineSearch: 171 14:36:01 -41.340058 0.007170 LBFGSLineSearch: 172 14:36:02 -41.340058 0.007170 LBFGSLineSearch: 173 14:36:03 -41.340058 0.007170 LBFGSLineSearch: 174 14:36:04 -41.340058 0.007170 LBFGSLineSearch: 175 14:36:04 -41.340058 0.007170 LBFGSLineSearch: 176 14:36:05 -41.340058 0.007170 LBFGSLineSearch: 177 14:36:06 -41.340058 0.007170 LBFGSLineSearch: 178 14:36:07 -41.340058 0.007170 LBFGSLineSearch: 179 14:36:08 -41.340058 0.007170 LBFGSLineSearch: 180 14:36:09 -41.340058 0.007170 LBFGSLineSearch: 181 14:36:10 -41.340058 0.007170 LBFGSLineSearch: 182 14:36:10 -41.340058 0.007170 LBFGSLineSearch: 183 14:36:11 -41.340058 0.007170 LBFGSLineSearch: 184 14:36:12 -41.340058 0.007170 LBFGSLineSearch: 185 14:36:13 -41.340058 0.007170 LBFGSLineSearch: 186 14:36:14 -41.340058 0.007170 LBFGSLineSearch: 187 14:36:15 -41.340058 0.007170 LBFGSLineSearch: 188 14:36:16 -41.340058 0.007170 LBFGSLineSearch: 189 14:36:17 -41.340058 0.007170 LBFGSLineSearch: 190 14:36:18 -41.340058 0.007170 LBFGSLineSearch: 191 14:36:18 -41.340058 0.007170 LBFGSLineSearch: 192 14:36:19 -41.340058 0.007170 LBFGSLineSearch: 193 14:36:20 -41.340058 0.007170 LBFGSLineSearch: 194 14:36:21 -41.340058 0.007170 LBFGSLineSearch: 195 14:36:22 -41.340058 0.007170 LBFGSLineSearch: 196 14:36:23 -41.340058 0.007170 LBFGSLineSearch: 197 14:36:23 -41.340058 0.007170 LBFGSLineSearch: 198 14:36:24 -41.340058 0.007170 LBFGSLineSearch: 199 14:36:25 -41.340058 0.007170 LBFGSLineSearch: 200 14:36:26 -41.340058 0.007170 The minimization failed to converge. See kim-tools.log for more info