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": "A2B8C6D7_mC92_15_2e_4f_2e2f_e3f" }, "stoichiometric-species": { "source-value": [ "C", "H", "N", "O" ] }, "a": { "source-value": 8.4873, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 1.7257667, 0.95356592, 76.0083, 0.11423067, 0.55940419, 0.21477929, 0.46788215, 0.78828735, 0.30342109, 0.92802422, 0.95443443, 0.39011233, 0.82482742, 0.85910214, 0.40904559, 0.067581493, 0.82891989, 0.55910348, 0.67130908, 0.80991174, 0.11098933, 0.92793615, 0.61971467, 0.38508263, 0.89453229, 0.86077231, 0.40215415, 0.24676394, 0.6821827, 0.19057575, 0.87624842, 0.50303627, 0.13219159, 0.01278729, 0.62076908 ] }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_699899173096_000" ] ] }, "duplicate_reference_data": [] } ] NOTE: The configuration you provided has a maximum force component 12.87698810470809 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 0.10352432807352913 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 01:04:57 -174.156769 13.575121 LBFGSLineSearch: 1 01:05:01 -179.348470 18.459925 LBFGSLineSearch: 2 01:05:05 -181.159816 20.644893 LBFGSLineSearch: 3 01:05:08 -181.706335 10.195024 LBFGSLineSearch: 4 01:05:09 -187.295410 10.535150 LBFGSLineSearch: 5 01:05:13 -189.953547 6.675337 LBFGSLineSearch: 6 01:05:17 -190.414219 5.670089 LBFGSLineSearch: 7 01:05:20 -190.867717 5.876875 LBFGSLineSearch: 8 01:05:23 -191.197717 3.087965 LBFGSLineSearch: 9 01:05:27 -191.408472 2.155265 LBFGSLineSearch: 10 01:05:30 -191.585655 2.972972 LBFGSLineSearch: 11 01:05:34 -191.942509 2.977975 LBFGSLineSearch: 12 01:05:36 -192.061472 1.822055 LBFGSLineSearch: 13 01:05:38 -192.133188 3.070852 LBFGSLineSearch: 14 01:05:39 -192.228931 1.198193 LBFGSLineSearch: 15 01:05:41 -192.294557 2.328908 LBFGSLineSearch: 16 01:05:41 -192.465405 1.620693 LBFGSLineSearch: 17 01:05:42 -192.681086 2.240018 LBFGSLineSearch: 18 01:05:44 -192.897550 1.356801 LBFGSLineSearch: 19 01:05:46 -193.007754 0.934316 LBFGSLineSearch: 20 01:05:49 -193.202005 2.669946 LBFGSLineSearch: 21 01:05:51 -193.397941 1.304954 LBFGSLineSearch: 22 01:05:54 -193.592602 1.667258 LBFGSLineSearch: 23 01:05:57 -193.758057 1.500772 LBFGSLineSearch: 24 01:06:01 -193.811778 1.801310 LBFGSLineSearch: 25 01:06:04 -193.985945 2.327257 LBFGSLineSearch: 26 01:06:05 -194.114027 1.116158 LBFGSLineSearch: 27 01:06:06 -194.156437 2.097149 LBFGSLineSearch: 28 01:06:08 -194.231627 0.921517 LBFGSLineSearch: 29 01:06:09 -194.297142 1.720269 LBFGSLineSearch: 30 01:06:12 -194.364861 1.072977 LBFGSLineSearch: 31 01:06:13 -194.410617 1.745665 LBFGSLineSearch: 32 01:06:15 -194.475744 1.111845 LBFGSLineSearch: 33 01:06:17 -194.581167 0.985776 LBFGSLineSearch: 34 01:06:18 -194.695418 1.378953 LBFGSLineSearch: 35 01:06:20 -194.846570 1.822216 LBFGSLineSearch: 36 01:06:23 -195.090085 1.674612 LBFGSLineSearch: 37 01:06:25 -195.197840 0.842745 LBFGSLineSearch: 38 01:06:27 -195.311504 2.095587 LBFGSLineSearch: 39 01:06:29 -195.422207 1.932214 LBFGSLineSearch: 40 01:06:31 -195.525830 1.985707 LBFGSLineSearch: 41 01:06:32 -195.566754 0.357335 LBFGSLineSearch: 42 01:06:33 -195.595565 0.555505 LBFGSLineSearch: 43 01:06:35 -195.635911 1.365486 LBFGSLineSearch: 44 01:06:38 -195.676343 0.692702 LBFGSLineSearch: 45 01:06:40 -195.700658 0.587353 LBFGSLineSearch: 46 01:06:43 -195.723565 0.327875 LBFGSLineSearch: 47 01:06:46 -195.752357 0.696103 LBFGSLineSearch: 48 01:06:47 -195.788411 0.797622 LBFGSLineSearch: 49 01:06:49 -195.826445 1.300634 LBFGSLineSearch: 50 01:06:51 -195.849774 0.699757 LBFGSLineSearch: 51 01:06:52 -195.873555 0.376849 LBFGSLineSearch: 52 01:06:57 -195.897579 0.712987 LBFGSLineSearch: 53 01:06:59 -195.956257 0.808338 LBFGSLineSearch: 54 01:07:03 -195.985493 0.589081 LBFGSLineSearch: 55 01:07:06 -196.024606 0.612800 LBFGSLineSearch: 56 01:07:09 -196.044399 0.381986 LBFGSLineSearch: 57 01:07:10 -196.050126 0.288775 LBFGSLineSearch: 58 01:07:12 -196.056346 0.870034 LBFGSLineSearch: 59 01:07:14 -196.091212 0.630097 LBFGSLineSearch: 60 01:07:17 -196.141620 1.573140 LBFGSLineSearch: 61 01:07:20 -196.199954 0.670216 LBFGSLineSearch: 62 01:07:21 -196.223281 0.694597 LBFGSLineSearch: 63 01:07:22 -196.252416 0.447448 LBFGSLineSearch: 64 01:07:24 -196.279811 0.298035 LBFGSLineSearch: 65 01:07:50 -196.286969 0.250609 LBFGSLineSearch: 66 01:08:01 -196.293881 0.377791 LBFGSLineSearch: 67 01:08:05 -196.307347 0.494275 LBFGSLineSearch: 68 01:08:09 -196.375644 0.430988 LBFGSLineSearch: 69 01:08:12 -196.444430 1.005389 LBFGSLineSearch: 70 01:08:15 -196.508284 0.649689 LBFGSLineSearch: 71 01:08:18 -196.550630 0.806928 LBFGSLineSearch: 72 01:08:20 -196.581994 0.442597 LBFGSLineSearch: 73 01:08:20 -196.624813 0.800443 LBFGSLineSearch: 74 01:08:23 -196.627443 0.620562 LBFGSLineSearch: 75 01:08:45 -196.627867 0.595903 LBFGSLineSearch: 76 01:09:05 -196.627867 0.595799 LBFGSLineSearch: 77 01:09:07 -196.634969 0.361196 LBFGSLineSearch: 78 01:09:24 -196.635036 0.317641 LBFGSLineSearch: 79 01:09:37 -196.635036 0.317641 LBFGSLineSearch: 80 01:09:49 -196.638467 0.501758 LBFGSLineSearch: 81 01:09:51 -196.657658 0.628620 LBFGSLineSearch: 82 01:09:51 -196.685782 0.417659 LBFGSLineSearch: 83 01:09:53 -196.699531 0.538364 LBFGSLineSearch: 84 01:10:10 -196.702843 0.542897 LBFGSLineSearch: 85 01:10:21 -196.702843 0.542897 LBFGSLineSearch: 86 01:10:22 -196.711794 0.351051 LBFGSLineSearch: 87 01:10:23 -196.717307 0.474708 LBFGSLineSearch: 88 01:10:25 -196.731970 0.350685 LBFGSLineSearch: 89 01:10:27 -196.747700 0.281501 LBFGSLineSearch: 90 01:10:36 -196.750593 0.337154 LBFGSLineSearch: 91 01:10:37 -196.754776 0.298453 LBFGSLineSearch: 92 01:10:38 -196.756303 0.305397 LBFGSLineSearch: 93 01:10:39 -196.765599 0.257856 LBFGSLineSearch: 94 01:10:56 -196.767656 0.333822 LBFGSLineSearch: 95 01:11:04 -196.767656 0.333822 LBFGSLineSearch: 96 01:11:24 -196.767656 0.333821 LBFGSLineSearch: 97 01:11:32 -196.767656 0.333821 LBFGSLineSearch: 98 01:11:39 -196.767656 0.333821 LBFGSLineSearch: 99 01:11:45 -196.767656 0.333821 LBFGSLineSearch: 100 01:11:52 -196.767656 0.333821 LBFGSLineSearch: 101 01:11:59 -196.767656 0.333821 LBFGSLineSearch: 102 01:12:05 -196.767656 0.333821 LBFGSLineSearch: 103 01:12:12 -196.767656 0.333821 LBFGSLineSearch: 104 01:12:20 -196.767656 0.333821 LBFGSLineSearch: 105 01:12:28 -196.767656 0.333821 LBFGSLineSearch: 106 01:12:35 -196.767656 0.333821 LBFGSLineSearch: 107 01:12:41 -196.767656 0.333821 LBFGSLineSearch: 108 01:12:47 -196.767656 0.333821 LBFGSLineSearch: 109 01:12:52 -196.767656 0.333821 LBFGSLineSearch: 110 01:12:57 -196.767656 0.333821 LBFGSLineSearch: 111 01:13:00 -196.767656 0.333821 LBFGSLineSearch: 112 01:13:06 -196.767656 0.333821 LBFGSLineSearch: 113 01:13:12 -196.767656 0.333821 LBFGSLineSearch: 114 01:13:19 -196.767656 0.333821 LBFGSLineSearch: 115 01:13:24 -196.767656 0.333821 LBFGSLineSearch: 116 01:13:29 -196.767656 0.333821 LBFGSLineSearch: 117 01:13:31 -196.767656 0.333821 LBFGSLineSearch: 118 01:13:36 -196.767656 0.333821 LBFGSLineSearch: 119 01:13:39 -196.767656 0.333821 LBFGSLineSearch: 120 01:13:40 -196.754867 0.333821 LBFGSLineSearch: 121 01:13:45 -196.756140 0.300368 LBFGSLineSearch: 122 01:13:48 -196.756140 0.300368 LBFGSLineSearch: 123 01:13:52 -196.756170 0.299860 LBFGSLineSearch: 124 01:13:53 -196.761237 0.264866 LBFGSLineSearch: 125 01:13:54 -196.762160 0.242632 LBFGSLineSearch: 126 01:14:00 -196.762257 0.243417 LBFGSLineSearch: 127 01:14:04 -196.762257 0.243417 LBFGSLineSearch: 128 01:14:09 -196.762257 0.243417 LBFGSLineSearch: 129 01:14:11 -196.762257 0.243417 LBFGSLineSearch: 130 01:14:16 -196.762257 0.243417 LBFGSLineSearch: 131 01:14:18 -196.762257 0.243417 LBFGSLineSearch: 132 01:14:20 -196.762257 0.243417 LBFGSLineSearch: 133 01:14:22 -196.762257 0.243417 LBFGSLineSearch: 134 01:14:24 -196.762257 0.243417 LBFGSLineSearch: 135 01:14:27 -196.762257 0.243417 LBFGSLineSearch: 136 01:14:29 -196.762257 0.243417 LBFGSLineSearch: 137 01:14:30 -196.762257 0.243417 LBFGSLineSearch: 138 01:14:33 -196.762257 0.243417 LBFGSLineSearch: 139 01:14:34 -196.762257 0.243417 LBFGSLineSearch: 140 01:14:36 -196.762257 0.243417 LBFGSLineSearch: 141 01:14:39 -196.762257 0.243417 LBFGSLineSearch: 142 01:14:41 -196.762257 0.243417 LBFGSLineSearch: 143 01:14:44 -196.762257 0.243417 LBFGSLineSearch: 144 01:14:47 -196.762257 0.243417 LBFGSLineSearch: 145 01:14:49 -196.762257 0.243417 LBFGSLineSearch: 146 01:14:51 -196.762257 0.243417 LBFGSLineSearch: 147 01:14:52 -196.762257 0.243417 LBFGSLineSearch: 148 01:14:54 -196.762257 0.243417 LBFGSLineSearch: 149 01:14:57 -196.762257 0.243417 LBFGSLineSearch: 150 01:14:58 -196.760083 0.084862 LBFGSLineSearch: 151 01:14:59 -196.760461 0.110767 LBFGSLineSearch: 152 01:15:01 -196.760562 0.080005 LBFGSLineSearch: 153 01:15:03 -196.760562 0.080004 LBFGSLineSearch: 154 01:15:06 -196.760563 0.076714 LBFGSLineSearch: 155 01:15:07 -196.761853 0.183540 LBFGSLineSearch: 156 01:15:11 -196.762031 0.180484 LBFGSLineSearch: 157 01:15:13 -196.762031 0.180484 LBFGSLineSearch: 158 01:15:17 -196.762031 0.180458 LBFGSLineSearch: 159 01:15:22 -196.762652 0.137188 LBFGSLineSearch: 160 01:15:23 -196.762653 0.137186 LBFGSLineSearch: 161 01:15:28 -196.762865 0.111507 LBFGSLineSearch: 162 01:15:30 -196.762865 0.111510 LBFGSLineSearch: 163 01:15:34 -196.763069 0.073703 LBFGSLineSearch: 164 01:15:39 -196.763069 0.073740 LBFGSLineSearch: 165 01:15:41 -196.763069 0.073740 LBFGSLineSearch: 166 01:15:46 -196.763070 0.073634 LBFGSLineSearch: 167 01:15:46 -196.757169 0.122999 LBFGSLineSearch: 168 01:15:46 -196.757197 0.130793 LBFGSLineSearch: 169 01:15:46 -196.757240 0.137266 LBFGSLineSearch: 170 01:15:47 -196.757295 0.148410 LBFGSLineSearch: 171 01:15:47 -196.757340 0.140839 LBFGSLineSearch: 172 01:15:47 -196.757378 0.132492 LBFGSLineSearch: 173 01:15:48 -196.757486 0.119162 LBFGSLineSearch: 174 01:15:48 -196.757560 0.124990 LBFGSLineSearch: 175 01:15:48 -196.757659 0.152470 LBFGSLineSearch: 176 01:15:49 -196.757857 0.181384 LBFGSLineSearch: 177 01:15:49 -196.757951 0.200659 LBFGSLineSearch: 178 01:15:50 -196.758139 0.199059 LBFGSLineSearch: 179 01:15:50 -196.758449 0.131463 LBFGSLineSearch: 180 01:15:50 -196.758873 0.135907 LBFGSLineSearch: 181 01:15:55 -196.758989 0.134075 LBFGSLineSearch: 182 01:15:55 -196.758989 0.134075 LBFGSLineSearch: 183 01:15:57 -196.758989 0.134075 LBFGSLineSearch: 184 01:15:59 -196.758989 0.134075 LBFGSLineSearch: 185 01:16:02 -196.758989 0.134075 LBFGSLineSearch: 186 01:16:03 -196.758989 0.134075 LBFGSLineSearch: 187 01:16:05 -196.758989 0.134075 LBFGSLineSearch: 188 01:16:07 -196.758989 0.134075 LBFGSLineSearch: 189 01:16:09 -196.758989 0.134075 LBFGSLineSearch: 190 01:16:12 -196.758989 0.134075 LBFGSLineSearch: 191 01:16:15 -196.758989 0.134075 LBFGSLineSearch: 192 01:16:17 -196.758989 0.134075 LBFGSLineSearch: 193 01:16:20 -196.758989 0.134075 LBFGSLineSearch: 194 01:16:23 -196.758989 0.134075 LBFGSLineSearch: 195 01:16:26 -196.758989 0.134075 LBFGSLineSearch: 196 01:16:29 -196.758989 0.134075 LBFGSLineSearch: 197 01:16:33 -196.758989 0.134075 LBFGSLineSearch: 198 01:16:34 -196.758989 0.134075 LBFGSLineSearch: 199 01:16:36 -196.758989 0.134075 LBFGSLineSearch: 200 01:16:37 -196.758989 0.134075 The minimization failed to converge. See kim-tools.log for more info