Model name? Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 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": "A2B3_oC20_63_ac_cf" }, "stoichiometric-species": { "source-value": [ "Fe", "O" ] }, "a": { "source-value": 2.8526, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 3.2612704, 2.4208091, 0.2525892, 0.90672289, 0.36062205, 0.93798884 ] }, "library-prototype-label": { "source-value": "A2B3_oC20_63_ac_cf-002" }, "short-name": { "source-value": "metal-oxide; Ga2O3, ICSD #162252" }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_077198079579_000" ] ] }, "duplicate_reference_data": [] } ] NOTE: The configuration you provided has a maximum force component 2.1041437507309118 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. NOTE: The configuration you provided has a maximum stress component 0.0874839421869517 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Step Time Energy fmax LBFGSLineSearch: 0 01:06:50 -45.736034 2.104144 LBFGSLineSearch: 1 01:06:53 -46.270736 0.517805 LBFGSLineSearch: 2 01:06:57 -46.289634 0.555779 LBFGSLineSearch: 3 01:07:03 -46.412314 0.678953 LBFGSLineSearch: 4 01:07:06 -46.432641 0.403470 LBFGSLineSearch: 5 01:07:10 -46.463742 0.483973 LBFGSLineSearch: 6 01:07:13 -46.529641 0.309301 LBFGSLineSearch: 7 01:07:17 -46.540502 0.315216 LBFGSLineSearch: 8 01:07:21 -46.568160 0.230795 LBFGSLineSearch: 9 01:07:23 -46.574965 0.250569 LBFGSLineSearch: 10 01:07:27 -46.585782 0.292421 LBFGSLineSearch: 11 01:07:31 -46.628526 0.256919 LBFGSLineSearch: 12 01:07:34 -46.638644 0.269530 LBFGSLineSearch: 13 01:07:37 -46.650156 0.204990 LBFGSLineSearch: 14 01:07:41 -46.674325 0.081031 LBFGSLineSearch: 15 01:07:44 -46.676696 0.010817 LBFGSLineSearch: 16 01:07:46 -46.676862 0.004520 LBFGSLineSearch: 17 01:07:58 -46.676862 0.003086 LBFGSLineSearch: 18 01:07:59 -46.676864 0.003097 LBFGSLineSearch: 19 01:08:12 -46.676864 0.002925 LBFGSLineSearch: 20 01:08:23 -46.676864 0.002925 LBFGSLineSearch: 21 01:08:28 -46.676864 0.002925 LBFGSLineSearch: 22 01:08:31 -46.676864 0.002925 LBFGSLineSearch: 23 01:08:36 -46.676864 0.002925 LBFGSLineSearch: 24 01:08:42 -46.676864 0.002925 LBFGSLineSearch: 25 01:08:47 -46.676864 0.002925 LBFGSLineSearch: 26 01:08:57 -46.676864 0.002925 LBFGSLineSearch: 27 01:09:00 -46.676864 0.002925 LBFGSLineSearch: 28 01:09:05 -46.676864 0.002925 LBFGSLineSearch: 29 01:09:09 -46.676864 0.002925 LBFGSLineSearch: 30 01:09:12 -46.676864 0.002925 LBFGSLineSearch: 31 01:09:16 -46.676864 0.002925 LBFGSLineSearch: 32 01:09:19 -46.676864 0.002925 LBFGSLineSearch: 33 01:09:24 -46.676864 0.002925 LBFGSLineSearch: 34 01:09:27 -46.676864 0.002925 LBFGSLineSearch: 35 01:09:29 -46.676864 0.002925 LBFGSLineSearch: 36 01:09:30 -46.676864 0.002925 LBFGSLineSearch: 37 01:09:32 -46.676864 0.002925 LBFGSLineSearch: 38 01:09:35 -46.676864 0.002925 LBFGSLineSearch: 39 01:09:36 -46.676864 0.002925 LBFGSLineSearch: 40 01:09:36 -46.676864 0.002925 LBFGSLineSearch: 41 01:09:38 -46.676864 0.002925 LBFGSLineSearch: 42 01:09:40 -46.676864 0.002925 LBFGSLineSearch: 43 01:09:41 -46.676864 0.002925 LBFGSLineSearch: 44 01:09:42 -46.676864 0.002925 LBFGSLineSearch: 45 01:09:43 -46.676864 0.002925 LBFGSLineSearch: 46 01:09:44 -46.676864 0.002925 LBFGSLineSearch: 47 01:09:44 -46.676864 0.002925 LBFGSLineSearch: 48 01:09:45 -46.676864 0.002925 LBFGSLineSearch: 49 01:09:45 -46.676864 0.002925 LBFGSLineSearch: 50 01:09:46 -46.676864 0.002925 LBFGSLineSearch: 51 01:09:47 -46.676864 0.002925 LBFGSLineSearch: 52 01:09:48 -46.676864 0.002925 LBFGSLineSearch: 53 01:09:49 -46.676864 0.002925 LBFGSLineSearch: 54 01:09:50 -46.676864 0.002925 LBFGSLineSearch: 55 01:09:50 -46.676864 0.002925 LBFGSLineSearch: 56 01:09:51 -46.676864 0.002925 LBFGSLineSearch: 57 01:09:52 -46.676864 0.002925 LBFGSLineSearch: 58 01:09:53 -46.676864 0.002925 LBFGSLineSearch: 59 01:09:53 -46.676864 0.002925 LBFGSLineSearch: 60 01:09:54 -46.676864 0.002925 LBFGSLineSearch: 61 01:09:55 -46.676864 0.002925 LBFGSLineSearch: 62 01:09:56 -46.676864 0.002925 LBFGSLineSearch: 63 01:09:56 -46.676864 0.002925 LBFGSLineSearch: 64 01:09:57 -46.676864 0.002925 LBFGSLineSearch: 65 01:09:57 -46.676864 0.002925 LBFGSLineSearch: 66 01:09:58 -46.676864 0.002925 LBFGSLineSearch: 67 01:09:59 -46.676864 0.002925 LBFGSLineSearch: 68 01:09:59 -46.676864 0.002925 LBFGSLineSearch: 69 01:10:00 -46.676864 0.002925 LBFGSLineSearch: 70 01:10:01 -46.676864 0.002925 LBFGSLineSearch: 71 01:10:01 -46.676864 0.002925 LBFGSLineSearch: 72 01:10:02 -46.676864 0.002925 LBFGSLineSearch: 73 01:10:02 -46.676864 0.002925 LBFGSLineSearch: 74 01:10:03 -46.676864 0.002925 LBFGSLineSearch: 75 01:10:04 -46.676864 0.002925 LBFGSLineSearch: 76 01:10:04 -46.676864 0.002925 LBFGSLineSearch: 77 01:10:05 -46.676864 0.002925 LBFGSLineSearch: 78 01:10:05 -46.676864 0.002925 LBFGSLineSearch: 79 01:10:06 -46.676864 0.002925 LBFGSLineSearch: 80 01:10:07 -46.676864 0.002925 LBFGSLineSearch: 81 01:10:07 -46.676864 0.002925 LBFGSLineSearch: 82 01:10:08 -46.676864 0.002925 LBFGSLineSearch: 83 01:10:09 -46.676864 0.002925 LBFGSLineSearch: 84 01:10:09 -46.676864 0.002925 LBFGSLineSearch: 85 01:10:10 -46.676864 0.002925 LBFGSLineSearch: 86 01:10:10 -46.676864 0.002925 LBFGSLineSearch: 87 01:10:11 -46.676864 0.002925 LBFGSLineSearch: 88 01:10:12 -46.676864 0.002925 LBFGSLineSearch: 89 01:10:12 -46.676864 0.002925 LBFGSLineSearch: 90 01:10:13 -46.676864 0.002925 LBFGSLineSearch: 91 01:10:15 -46.676864 0.002925 LBFGSLineSearch: 92 01:10:15 -46.676864 0.002925 LBFGSLineSearch: 93 01:10:16 -46.676864 0.002925 LBFGSLineSearch: 94 01:10:16 -46.676864 0.002925 LBFGSLineSearch: 95 01:10:17 -46.676864 0.002925 LBFGSLineSearch: 96 01:10:17 -46.676864 0.002925 LBFGSLineSearch: 97 01:10:18 -46.676864 0.002925 LBFGSLineSearch: 98 01:10:18 -46.676864 0.002925 LBFGSLineSearch: 99 01:10:19 -46.676864 0.002925 LBFGSLineSearch: 100 01:10:19 -46.676864 0.002925 LBFGSLineSearch: 101 01:10:20 -46.676864 0.002925 LBFGSLineSearch: 102 01:10:20 -46.676864 0.002925 LBFGSLineSearch: 103 01:10:21 -46.676864 0.002925 LBFGSLineSearch: 104 01:10:21 -46.676864 0.002925 LBFGSLineSearch: 105 01:10:22 -46.676864 0.002925 LBFGSLineSearch: 106 01:10:23 -46.676864 0.002925 LBFGSLineSearch: 107 01:10:24 -46.676864 0.002925 LBFGSLineSearch: 108 01:10:24 -46.676864 0.002925 LBFGSLineSearch: 109 01:10:25 -46.676864 0.002925 LBFGSLineSearch: 110 01:10:26 -46.676864 0.002925 LBFGSLineSearch: 111 01:10:27 -46.676864 0.002925 LBFGSLineSearch: 112 01:10:27 -46.676864 0.002925 LBFGSLineSearch: 113 01:10:28 -46.676864 0.002925 LBFGSLineSearch: 114 01:10:29 -46.676864 0.002925 LBFGSLineSearch: 115 01:10:30 -46.676864 0.002925 LBFGSLineSearch: 116 01:10:31 -46.676864 0.002925 LBFGSLineSearch: 117 01:10:31 -46.676864 0.002925 LBFGSLineSearch: 118 01:10:32 -46.676864 0.002925 LBFGSLineSearch: 119 01:10:33 -46.676864 0.002925 LBFGSLineSearch: 120 01:10:33 -46.676864 0.002925 LBFGSLineSearch: 121 01:10:34 -46.676864 0.002925 LBFGSLineSearch: 122 01:10:35 -46.676864 0.002925 LBFGSLineSearch: 123 01:10:36 -46.676864 0.002925 LBFGSLineSearch: 124 01:10:37 -46.676864 0.002925 LBFGSLineSearch: 125 01:10:37 -46.676864 0.002925 LBFGSLineSearch: 126 01:10:38 -46.676864 0.002925 LBFGSLineSearch: 127 01:10:38 -46.676864 0.002925 LBFGSLineSearch: 128 01:10:39 -46.676864 0.002925 LBFGSLineSearch: 129 01:10:40 -46.676864 0.002925 LBFGSLineSearch: 130 01:10:40 -46.676864 0.002925 LBFGSLineSearch: 131 01:10:41 -46.676864 0.002925 LBFGSLineSearch: 132 01:10:41 -46.676864 0.002925 LBFGSLineSearch: 133 01:10:42 -46.676864 0.002925 LBFGSLineSearch: 134 01:10:43 -46.676864 0.002925 LBFGSLineSearch: 135 01:10:44 -46.676864 0.002925 LBFGSLineSearch: 136 01:10:44 -46.676864 0.002925 LBFGSLineSearch: 137 01:10:45 -46.676864 0.002925 LBFGSLineSearch: 138 01:10:45 -46.676864 0.002925 LBFGSLineSearch: 139 01:10:46 -46.676864 0.002925 LBFGSLineSearch: 140 01:10:46 -46.676864 0.002925 LBFGSLineSearch: 141 01:10:47 -46.676864 0.002925 LBFGSLineSearch: 142 01:10:47 -46.676864 0.002925 LBFGSLineSearch: 143 01:10:48 -46.676864 0.002925 LBFGSLineSearch: 144 01:10:48 -46.676864 0.002925 LBFGSLineSearch: 145 01:10:49 -46.676864 0.002925 LBFGSLineSearch: 146 01:10:49 -46.676864 0.002925 LBFGSLineSearch: 147 01:10:50 -46.676864 0.002925 LBFGSLineSearch: 148 01:10:51 -46.676864 0.002925 LBFGSLineSearch: 149 01:10:52 -46.676864 0.002925 LBFGSLineSearch: 150 01:10:52 -46.676864 0.002925 LBFGSLineSearch: 151 01:10:53 -46.676864 0.002925 LBFGSLineSearch: 152 01:10:53 -46.676864 0.002925 LBFGSLineSearch: 153 01:10:54 -46.676864 0.002925 LBFGSLineSearch: 154 01:10:54 -46.676864 0.002925 LBFGSLineSearch: 155 01:10:55 -46.676864 0.002925 LBFGSLineSearch: 156 01:10:56 -46.676864 0.002925 LBFGSLineSearch: 157 01:10:56 -46.676864 0.002925 LBFGSLineSearch: 158 01:10:57 -46.676864 0.002925 LBFGSLineSearch: 159 01:10:58 -46.676864 0.002925 LBFGSLineSearch: 160 01:10:58 -46.676864 0.002925 LBFGSLineSearch: 161 01:10:59 -46.676864 0.002925 LBFGSLineSearch: 162 01:10:59 -46.676864 0.002925 LBFGSLineSearch: 163 01:11:00 -46.676864 0.002925 LBFGSLineSearch: 164 01:11:01 -46.676864 0.002925 LBFGSLineSearch: 165 01:11:01 -46.676864 0.002925 LBFGSLineSearch: 166 01:11:02 -46.676864 0.002925 LBFGSLineSearch: 167 01:11:02 -46.676864 0.002925 LBFGSLineSearch: 168 01:11:03 -46.676864 0.002925 LBFGSLineSearch: 169 01:11:04 -46.676864 0.002925 LBFGSLineSearch: 170 01:11:04 -46.676864 0.002925 LBFGSLineSearch: 171 01:11:05 -46.676864 0.002925 LBFGSLineSearch: 172 01:11:05 -46.676864 0.002925 LBFGSLineSearch: 173 01:11:06 -46.676864 0.002925 LBFGSLineSearch: 174 01:11:07 -46.676864 0.002925 LBFGSLineSearch: 175 01:11:08 -46.676864 0.002925 LBFGSLineSearch: 176 01:11:08 -46.676864 0.002925 LBFGSLineSearch: 177 01:11:09 -46.676864 0.002925 LBFGSLineSearch: 178 01:11:09 -46.676864 0.002925 LBFGSLineSearch: 179 01:11:10 -46.676864 0.002925 LBFGSLineSearch: 180 01:11:11 -46.676864 0.002925 LBFGSLineSearch: 181 01:11:12 -46.676864 0.002925 LBFGSLineSearch: 182 01:11:13 -46.676864 0.002925 LBFGSLineSearch: 183 01:11:13 -46.676864 0.002925 LBFGSLineSearch: 184 01:11:14 -46.676864 0.002925 LBFGSLineSearch: 185 01:11:14 -46.676864 0.002925 LBFGSLineSearch: 186 01:11:15 -46.676864 0.002925 LBFGSLineSearch: 187 01:11:16 -46.676864 0.002925 LBFGSLineSearch: 188 01:11:16 -46.676864 0.002925 LBFGSLineSearch: 189 01:11:17 -46.676864 0.002925 LBFGSLineSearch: 190 01:11:17 -46.676864 0.002925 LBFGSLineSearch: 191 01:11:18 -46.676864 0.002925 LBFGSLineSearch: 192 01:11:19 -46.676864 0.002925 LBFGSLineSearch: 193 01:11:19 -46.676864 0.002925 LBFGSLineSearch: 194 01:11:20 -46.676864 0.002925 LBFGSLineSearch: 195 01:11:20 -46.676864 0.002925 LBFGSLineSearch: 196 01:11:21 -46.676864 0.002925 LBFGSLineSearch: 197 01:11:22 -46.676864 0.002925 LBFGSLineSearch: 198 01:11:22 -46.676864 0.002925 LBFGSLineSearch: 199 01:11:23 -46.676864 0.002925 LBFGSLineSearch: 200 01:11:23 -46.676864 0.002925 The minimization failed to converge. See kim-tools.log for more info