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": "A2B_cP72_205_2d_d" }, "stoichiometric-species": { "source-value": [ "C", "N" ] }, "a": { "source-value": 11.056, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 0.092523766, 0.91221875, 0.99547365, 0.18592766, 0.82371183, 0.99079663, 0.26210555, 0.7509167, 0.98631112 ] }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_858211538641_000" ] ] }, "duplicate_reference_data": [ "RD_364112726847_000", "RD_241618801957_000" ] } ] NOTE: The configuration you provided has a maximum force component 15.32341113498524 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 0.09464982534295996 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 14:30:33 -484.460582 21.580583 LBFGSLineSearch: 1 14:31:03 -512.648425 5.543095 LBFGSLineSearch: 2 14:31:13 -514.987720 4.506296 LBFGSLineSearch: 3 14:31:32 -516.406590 3.314127 LBFGSLineSearch: 4 14:31:32 -516.583942 2.257899 LBFGSLineSearch: 5 14:31:32 -516.751236 1.080159 LBFGSLineSearch: 6 14:31:33 -516.768350 0.356971 LBFGSLineSearch: 7 14:31:33 -516.771364 0.107325 LBFGSLineSearch: 8 14:31:33 -516.772298 0.077042 LBFGSLineSearch: 9 14:31:33 -516.772822 0.106181 LBFGSLineSearch: 10 14:31:33 -516.773195 0.087101 LBFGSLineSearch: 11 14:31:33 -516.773719 0.144196 LBFGSLineSearch: 12 14:31:35 -516.773922 0.115458 LBFGSLineSearch: 13 14:31:37 -516.776358 0.050583 LBFGSLineSearch: 14 14:31:39 -516.778474 0.106500 LBFGSLineSearch: 15 14:31:42 -516.784653 0.164645 LBFGSLineSearch: 16 14:31:44 -516.789798 0.106313 LBFGSLineSearch: 17 14:31:46 -516.799758 0.159298 LBFGSLineSearch: 18 14:31:47 -516.906671 0.306516 LBFGSLineSearch: 19 14:31:53 -516.994701 0.374415 LBFGSLineSearch: 20 14:31:54 -517.067053 0.341911 LBFGSLineSearch: 21 14:31:56 -517.109426 0.284751 LBFGSLineSearch: 22 14:31:57 -517.113542 0.265121 LBFGSLineSearch: 23 14:31:59 -517.116472 0.259983 LBFGSLineSearch: 24 14:32:04 -517.140552 0.344582 LBFGSLineSearch: 25 14:32:07 -517.164878 0.234340 LBFGSLineSearch: 26 14:32:08 -517.176761 0.134678 LBFGSLineSearch: 27 14:32:08 -517.178279 0.042886 LBFGSLineSearch: 28 14:32:09 -517.178412 0.053448 LBFGSLineSearch: 29 14:32:09 -517.178566 0.098778 LBFGSLineSearch: 30 14:32:09 -517.178782 0.113359 LBFGSLineSearch: 31 14:32:09 -517.178917 0.127231 LBFGSLineSearch: 32 14:32:10 -517.184786 0.159767 LBFGSLineSearch: 33 14:32:10 -517.188002 0.128563 LBFGSLineSearch: 34 14:32:11 -517.188883 0.129534 LBFGSLineSearch: 35 14:32:14 -517.189931 0.058695 LBFGSLineSearch: 36 14:32:15 -517.190042 0.044394 LBFGSLineSearch: 37 14:32:15 -517.190359 0.028289 LBFGSLineSearch: 38 14:32:15 -517.190581 0.021868 LBFGSLineSearch: 39 14:32:15 -517.191812 0.050451 LBFGSLineSearch: 40 14:32:16 -517.193210 0.099164 LBFGSLineSearch: 41 14:32:16 -517.194407 0.141625 LBFGSLineSearch: 42 14:32:16 -517.195200 0.148965 LBFGSLineSearch: 43 14:32:17 -517.196318 0.167930 LBFGSLineSearch: 44 14:32:17 -517.201028 0.164883 LBFGSLineSearch: 45 14:32:17 -517.203864 0.119538 LBFGSLineSearch: 46 14:32:18 -517.204839 0.053641 LBFGSLineSearch: 47 14:32:18 -517.204957 0.038272 LBFGSLineSearch: 48 14:32:18 -517.205043 0.015451 LBFGSLineSearch: 49 14:32:19 -517.205049 0.007777 LBFGSLineSearch: 50 14:32:19 -517.205053 0.000625 LBFGSLineSearch: 51 14:32:21 -517.205053 0.000625 LBFGSLineSearch: 52 14:32:22 -517.205053 0.000625 LBFGSLineSearch: 53 14:32:23 -517.205053 0.000625 LBFGSLineSearch: 54 14:32:25 -517.205053 0.000625 LBFGSLineSearch: 55 14:32:26 -517.205053 0.000625 LBFGSLineSearch: 56 14:32:27 -517.205053 0.000625 LBFGSLineSearch: 57 14:32:28 -517.205053 0.000625 LBFGSLineSearch: 58 14:32:28 -517.205053 0.000625 LBFGSLineSearch: 59 14:32:29 -517.205053 0.000625 LBFGSLineSearch: 60 14:32:33 -517.205053 0.000625 LBFGSLineSearch: 61 14:32:35 -517.205053 0.000625 LBFGSLineSearch: 62 14:32:36 -517.205053 0.000625 LBFGSLineSearch: 63 14:32:37 -517.205053 0.000625 LBFGSLineSearch: 64 14:32:38 -517.205053 0.000625 LBFGSLineSearch: 65 14:32:39 -517.205053 0.000625 LBFGSLineSearch: 66 14:32:41 -517.205053 0.000625 LBFGSLineSearch: 67 14:32:42 -517.205053 0.000625 LBFGSLineSearch: 68 14:32:43 -517.205053 0.000625 LBFGSLineSearch: 69 14:32:44 -517.205053 0.000625 LBFGSLineSearch: 70 14:32:44 -517.205053 0.000625 LBFGSLineSearch: 71 14:32:45 -517.205053 0.000625 LBFGSLineSearch: 72 14:32:45 -517.205053 0.000625 LBFGSLineSearch: 73 14:32:46 -517.205053 0.000625 LBFGSLineSearch: 74 14:32:49 -517.205053 0.000625 LBFGSLineSearch: 75 14:32:50 -517.205053 0.000625 LBFGSLineSearch: 76 14:32:50 -517.205053 0.000625 LBFGSLineSearch: 77 14:32:51 -517.205053 0.000625 LBFGSLineSearch: 78 14:32:52 -517.205053 0.000625 LBFGSLineSearch: 79 14:32:53 -517.205053 0.000625 LBFGSLineSearch: 80 14:32:54 -517.205053 0.000625 LBFGSLineSearch: 81 14:32:56 -517.205053 0.000625 LBFGSLineSearch: 82 14:32:57 -517.205053 0.000625 LBFGSLineSearch: 83 14:32:57 -517.205053 0.000625 LBFGSLineSearch: 84 14:32:58 -517.205053 0.000625 LBFGSLineSearch: 85 14:32:59 -517.205053 0.000625 LBFGSLineSearch: 86 14:32:59 -517.205053 0.000625 LBFGSLineSearch: 87 14:33:00 -517.205053 0.000625 LBFGSLineSearch: 88 14:33:02 -517.205053 0.000625 LBFGSLineSearch: 89 14:33:04 -517.205053 0.000625 LBFGSLineSearch: 90 14:33:05 -517.205053 0.000625 LBFGSLineSearch: 91 14:33:06 -517.205053 0.000625 LBFGSLineSearch: 92 14:33:06 -517.205053 0.000625 LBFGSLineSearch: 93 14:33:06 -517.205053 0.000625 LBFGSLineSearch: 94 14:33:07 -517.205053 0.000625 LBFGSLineSearch: 95 14:33:08 -517.205053 0.000625 LBFGSLineSearch: 96 14:33:11 -517.205053 0.000625 LBFGSLineSearch: 97 14:33:11 -517.205053 0.000625 LBFGSLineSearch: 98 14:33:12 -517.205053 0.000625 LBFGSLineSearch: 99 14:33:13 -517.205053 0.000625 LBFGSLineSearch: 100 14:33:14 -517.205053 0.000625 LBFGSLineSearch: 101 14:33:15 -517.205053 0.000625 LBFGSLineSearch: 102 14:33:17 -517.205053 0.000625 LBFGSLineSearch: 103 14:33:17 -517.205053 0.000625 LBFGSLineSearch: 104 14:33:18 -517.205053 0.000625 LBFGSLineSearch: 105 14:33:19 -517.205053 0.000625 LBFGSLineSearch: 106 14:33:20 -517.205053 0.000625 LBFGSLineSearch: 107 14:33:20 -517.205053 0.000625 LBFGSLineSearch: 108 14:33:21 -517.205053 0.000625 LBFGSLineSearch: 109 14:33:22 -517.205053 0.000625 LBFGSLineSearch: 110 14:33:23 -517.205053 0.000625 LBFGSLineSearch: 111 14:33:24 -517.205053 0.000625 LBFGSLineSearch: 112 14:33:33 -517.205053 0.000625 LBFGSLineSearch: 113 14:33:38 -517.205053 0.000625 LBFGSLineSearch: 114 14:33:42 -517.205053 0.000625 LBFGSLineSearch: 115 14:33:45 -517.205053 0.000625 LBFGSLineSearch: 116 14:33:47 -517.205053 0.000625 LBFGSLineSearch: 117 14:33:49 -517.205053 0.000625 LBFGSLineSearch: 118 14:33:49 -517.205053 0.000625 LBFGSLineSearch: 119 14:33:50 -517.205053 0.000625 LBFGSLineSearch: 120 14:33:50 -517.205053 0.000625 LBFGSLineSearch: 121 14:33:51 -517.205053 0.000625 LBFGSLineSearch: 122 14:33:53 -517.205053 0.000625 LBFGSLineSearch: 123 14:33:55 -517.205053 0.000625 LBFGSLineSearch: 124 14:33:57 -517.205053 0.000625 LBFGSLineSearch: 125 14:33:58 -517.205053 0.000625 LBFGSLineSearch: 126 14:33:59 -517.205053 0.000625 LBFGSLineSearch: 127 14:34:00 -517.205053 0.000625 LBFGSLineSearch: 128 14:34:01 -517.205053 0.000625 LBFGSLineSearch: 129 14:34:02 -517.205053 0.000625 LBFGSLineSearch: 130 14:34:03 -517.205053 0.000625 LBFGSLineSearch: 131 14:34:03 -517.205053 0.000625 LBFGSLineSearch: 132 14:34:04 -517.205053 0.000625 LBFGSLineSearch: 133 14:34:04 -517.205053 0.000625 LBFGSLineSearch: 134 14:34:05 -517.205053 0.000625 LBFGSLineSearch: 135 14:34:05 -517.205053 0.000625 LBFGSLineSearch: 136 14:34:06 -517.205053 0.000625 LBFGSLineSearch: 137 14:34:07 -517.205053 0.000625 LBFGSLineSearch: 138 14:34:07 -517.205053 0.000625 LBFGSLineSearch: 139 14:34:08 -517.205053 0.000625 LBFGSLineSearch: 140 14:34:08 -517.205053 0.000625 LBFGSLineSearch: 141 14:34:09 -517.205053 0.000625 LBFGSLineSearch: 142 14:34:10 -517.205053 0.000625 LBFGSLineSearch: 143 14:34:10 -517.205053 0.000625 LBFGSLineSearch: 144 14:34:11 -517.205053 0.000625 LBFGSLineSearch: 145 14:34:11 -517.205053 0.000625 LBFGSLineSearch: 146 14:34:12 -517.205053 0.000625 LBFGSLineSearch: 147 14:34:13 -517.205053 0.000625 LBFGSLineSearch: 148 14:34:13 -517.205053 0.000625 LBFGSLineSearch: 149 14:34:17 -517.205053 0.000625 LBFGSLineSearch: 150 14:34:17 -517.205053 0.000625 LBFGSLineSearch: 151 14:34:18 -517.205053 0.000625 LBFGSLineSearch: 152 14:34:19 -517.205053 0.000625 LBFGSLineSearch: 153 14:34:20 -517.205053 0.000625 LBFGSLineSearch: 154 14:34:21 -517.205053 0.000625 LBFGSLineSearch: 155 14:34:22 -517.205053 0.000625 LBFGSLineSearch: 156 14:34:22 -517.205053 0.000625 LBFGSLineSearch: 157 14:34:23 -517.205053 0.000625 LBFGSLineSearch: 158 14:34:24 -517.205053 0.000625 LBFGSLineSearch: 159 14:34:25 -517.205053 0.000625 LBFGSLineSearch: 160 14:34:26 -517.205053 0.000625 LBFGSLineSearch: 161 14:34:26 -517.205053 0.000625 LBFGSLineSearch: 162 14:34:27 -517.205053 0.000625 LBFGSLineSearch: 163 14:34:27 -517.205053 0.000625 LBFGSLineSearch: 164 14:34:28 -517.205053 0.000625 LBFGSLineSearch: 165 14:34:29 -517.205053 0.000625 LBFGSLineSearch: 166 14:34:29 -517.205053 0.000625 LBFGSLineSearch: 167 14:34:30 -517.205053 0.000625 LBFGSLineSearch: 168 14:34:31 -517.205053 0.000625 LBFGSLineSearch: 169 14:34:33 -517.205053 0.000625 LBFGSLineSearch: 170 14:34:34 -517.205053 0.000625 LBFGSLineSearch: 171 14:34:35 -517.205053 0.000625 LBFGSLineSearch: 172 14:34:35 -517.205053 0.000625 LBFGSLineSearch: 173 14:34:36 -517.205053 0.000625 LBFGSLineSearch: 174 14:34:37 -517.205053 0.000625 LBFGSLineSearch: 175 14:34:38 -517.205053 0.000625 LBFGSLineSearch: 176 14:34:38 -517.205053 0.000625 LBFGSLineSearch: 177 14:34:39 -517.205053 0.000625 LBFGSLineSearch: 178 14:34:40 -517.205053 0.000625 LBFGSLineSearch: 179 14:34:40 -517.205053 0.000625 LBFGSLineSearch: 180 14:34:41 -517.205053 0.000625 LBFGSLineSearch: 181 14:34:41 -517.205053 0.000625 LBFGSLineSearch: 182 14:34:42 -517.205053 0.000625 LBFGSLineSearch: 183 14:34:42 -517.205053 0.000625 LBFGSLineSearch: 184 14:34:43 -517.205053 0.000625 LBFGSLineSearch: 185 14:34:45 -517.205053 0.000625 LBFGSLineSearch: 186 14:34:46 -517.205053 0.000625 LBFGSLineSearch: 187 14:34:49 -517.205053 0.000625 LBFGSLineSearch: 188 14:34:54 -517.205053 0.000625 LBFGSLineSearch: 189 14:35:00 -517.205053 0.000625 LBFGSLineSearch: 190 14:35:01 -517.205053 0.000625 LBFGSLineSearch: 191 14:35:05 -517.205053 0.000625 LBFGSLineSearch: 192 14:35:14 -517.205053 0.000625 LBFGSLineSearch: 193 14:35:24 -517.205053 0.000625 LBFGSLineSearch: 194 14:35:32 -517.205053 0.000625 LBFGSLineSearch: 195 14:35:33 -517.205053 0.000625 LBFGSLineSearch: 196 14:35:34 -517.205053 0.000625 LBFGSLineSearch: 197 14:35:34 -517.205053 0.000625 LBFGSLineSearch: 198 14:35:36 -517.205053 0.000625 LBFGSLineSearch: 199 14:35:36 -517.205053 0.000625 LBFGSLineSearch: 200 14:35:37 -517.205053 0.000625 The minimization failed to converge. See kim-tools.log for more info