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": "AB_oP16_61_c_c" }, "stoichiometric-species": { "source-value": [ "C", "N" ] }, "a": { "source-value": 6.4135, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 1.1080689, 1.1273252, 0.91282667, 0.031712263, 0.95422764, 0.7646566, 0.085501238, 0.87642873 ] }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_623839344561_000" ] ] }, "duplicate_reference_data": [] } ] NOTE: The configuration you provided has a maximum force component 13.105468263833304 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 0.31240877488474955 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 02:54:24 -93.515160 16.114741 LBFGSLineSearch: 1 02:54:58 -101.759036 4.237113 LBFGSLineSearch: 2 02:55:16 -102.227744 1.721873 LBFGSLineSearch: 3 02:55:22 -102.236957 0.065000 LBFGSLineSearch: 4 02:55:27 -102.237411 0.100446 LBFGSLineSearch: 5 02:55:33 -102.254285 0.326577 LBFGSLineSearch: 6 02:55:36 -102.299266 2.359201 LBFGSLineSearch: 7 02:55:36 -102.373040 2.234530 LBFGSLineSearch: 8 02:55:37 -102.392479 0.551524 LBFGSLineSearch: 9 02:55:37 -102.399151 0.317284 LBFGSLineSearch: 10 02:55:37 -102.400856 0.282677 LBFGSLineSearch: 11 02:55:37 -102.401462 0.046177 LBFGSLineSearch: 12 02:55:37 -102.401953 0.259838 LBFGSLineSearch: 13 02:55:37 -102.402260 0.056516 LBFGSLineSearch: 14 02:55:37 -102.403588 0.280082 LBFGSLineSearch: 15 02:55:37 -102.411958 0.541650 LBFGSLineSearch: 16 02:55:37 -102.418174 1.344358 LBFGSLineSearch: 17 02:55:38 -102.424773 0.588681 LBFGSLineSearch: 18 02:55:38 -102.436568 0.492774 LBFGSLineSearch: 19 02:55:38 -102.437586 0.059034 LBFGSLineSearch: 20 02:55:38 -102.437942 0.039501 LBFGSLineSearch: 21 02:55:38 -102.437977 0.045203 LBFGSLineSearch: 22 02:55:38 -102.438038 0.042802 LBFGSLineSearch: 23 02:55:38 -102.438197 0.044886 LBFGSLineSearch: 24 02:55:38 -102.439766 0.150479 LBFGSLineSearch: 25 02:55:38 -102.444003 0.659668 LBFGSLineSearch: 26 02:55:39 -102.448199 0.573577 LBFGSLineSearch: 27 02:55:39 -102.451163 0.093424 LBFGSLineSearch: 28 02:55:39 -102.453212 0.290713 LBFGSLineSearch: 29 02:55:40 -102.454861 0.534239 LBFGSLineSearch: 30 02:55:40 -102.456173 0.062426 LBFGSLineSearch: 31 02:55:40 -102.456796 0.098605 LBFGSLineSearch: 32 02:55:41 -102.456988 0.093751 LBFGSLineSearch: 33 02:55:41 -102.457065 0.021817 LBFGSLineSearch: 34 02:55:41 -102.457151 0.021364 LBFGSLineSearch: 35 02:55:41 -102.457285 0.147999 LBFGSLineSearch: 36 02:55:41 -102.459619 0.298408 LBFGSLineSearch: 37 02:55:41 -102.461680 0.365928 LBFGSLineSearch: 38 02:55:42 -102.464114 0.498970 LBFGSLineSearch: 39 02:55:42 -102.465436 0.072070 LBFGSLineSearch: 40 02:55:42 -102.467580 0.378596 LBFGSLineSearch: 41 02:55:42 -102.468648 0.352409 LBFGSLineSearch: 42 02:55:42 -102.469560 0.060536 LBFGSLineSearch: 43 02:55:45 -102.469574 0.175821 LBFGSLineSearch: 44 02:55:46 -102.470508 0.254521 LBFGSLineSearch: 45 02:55:46 -102.471195 0.449712 LBFGSLineSearch: 46 02:55:46 -102.472094 0.035971 LBFGSLineSearch: 47 02:55:46 -102.472788 0.215221 LBFGSLineSearch: 48 02:55:46 -102.473276 0.226189 LBFGSLineSearch: 49 02:55:46 -102.473676 0.115486 LBFGSLineSearch: 50 02:55:47 -102.474154 0.148515 LBFGSLineSearch: 51 02:55:47 -102.474366 0.233837 LBFGSLineSearch: 52 02:55:47 -102.474734 0.025406 LBFGSLineSearch: 53 02:55:47 -102.475067 0.184802 LBFGSLineSearch: 54 02:55:48 -102.475580 0.218769 LBFGSLineSearch: 55 02:55:48 -102.476053 0.088721 LBFGSLineSearch: 56 02:55:48 -102.476638 0.136907 LBFGSLineSearch: 57 02:55:49 -102.476911 0.279228 LBFGSLineSearch: 58 02:55:52 -102.477675 0.223600 LBFGSLineSearch: 59 02:55:52 -102.479200 0.182480 LBFGSLineSearch: 60 02:55:52 -102.479622 0.130654 LBFGSLineSearch: 61 02:55:53 -102.480662 0.222529 LBFGSLineSearch: 62 02:55:53 -102.481046 0.250453 LBFGSLineSearch: 63 02:55:53 -102.481339 0.043234 LBFGSLineSearch: 64 02:55:54 -102.481632 0.074369 LBFGSLineSearch: 65 02:55:54 -102.481764 0.057401 LBFGSLineSearch: 66 02:55:54 -102.481795 0.032552 LBFGSLineSearch: 67 02:55:54 -102.481801 0.013337 LBFGSLineSearch: 68 02:55:57 -102.481806 0.022945 LBFGSLineSearch: 69 02:55:59 -102.481811 0.022949 LBFGSLineSearch: 70 02:56:00 -102.481831 0.011138 LBFGSLineSearch: 71 02:56:01 -102.481927 0.098816 LBFGSLineSearch: 72 02:56:01 -102.482125 0.041564 LBFGSLineSearch: 73 02:56:02 -102.482238 0.080283 LBFGSLineSearch: 74 02:56:02 -102.482259 0.033118 LBFGSLineSearch: 75 02:56:02 -102.482289 0.014805 LBFGSLineSearch: 76 02:56:02 -102.482297 0.008925 LBFGSLineSearch: 77 02:56:02 -102.482298 0.003395 LBFGSLineSearch: 78 02:56:02 -102.482299 0.003208 LBFGSLineSearch: 79 02:56:03 -102.482299 0.003990 LBFGSLineSearch: 80 02:56:03 -102.482302 0.005881 LBFGSLineSearch: 81 02:56:04 -102.482417 0.010545 LBFGSLineSearch: 82 02:56:04 -102.482527 0.125181 LBFGSLineSearch: 83 02:56:04 -102.482714 0.112429 LBFGSLineSearch: 84 02:56:05 -102.482740 0.033100 LBFGSLineSearch: 85 02:56:05 -102.482815 0.082975 LBFGSLineSearch: 86 02:56:05 -102.482872 0.107528 LBFGSLineSearch: 87 02:56:05 -102.482971 0.016491 LBFGSLineSearch: 88 02:56:05 -102.483003 0.065470 LBFGSLineSearch: 89 02:56:06 -102.483051 0.102215 LBFGSLineSearch: 90 02:56:06 -102.483098 0.002587 LBFGSLineSearch: 91 02:56:06 -102.483139 0.050204 LBFGSLineSearch: 92 02:56:06 -102.483157 0.075057 LBFGSLineSearch: 93 02:56:07 -102.483179 0.015676 LBFGSLineSearch: 94 02:56:07 -102.483200 0.060156 LBFGSLineSearch: 95 02:56:07 -102.483228 0.037146 LBFGSLineSearch: 96 02:56:08 -102.483249 0.058835 LBFGSLineSearch: 97 02:56:09 -102.483263 0.001687 LBFGSLineSearch: 98 02:56:09 -102.483273 0.023812 LBFGSLineSearch: 99 02:56:09 -102.483276 0.018550 LBFGSLineSearch: 100 02:56:10 -102.483278 0.008901 LBFGSLineSearch: 101 02:56:12 -102.483280 0.154183 LBFGSLineSearch: 102 02:56:16 -102.483281 0.005336 LBFGSLineSearch: 103 02:56:19 -102.483281 0.006531 LBFGSLineSearch: 104 02:56:19 -102.483281 0.000467 LBFGSLineSearch: 105 02:56:20 -102.483281 0.000467 LBFGSLineSearch: 106 02:56:21 -102.483281 0.000467 LBFGSLineSearch: 107 02:56:22 -102.483281 0.000467 LBFGSLineSearch: 108 02:56:23 -102.483281 0.000467 LBFGSLineSearch: 109 02:56:24 -102.483281 0.000467 LBFGSLineSearch: 110 02:56:25 -102.483281 0.000467 LBFGSLineSearch: 111 02:56:26 -102.483281 0.000467 LBFGSLineSearch: 112 02:56:26 -102.483281 0.000467 LBFGSLineSearch: 113 02:56:28 -102.483281 0.000467 LBFGSLineSearch: 114 02:56:28 -102.483281 0.000467 LBFGSLineSearch: 115 02:56:29 -102.483281 0.000467 LBFGSLineSearch: 116 02:56:29 -102.483281 0.000467 LBFGSLineSearch: 117 02:56:30 -102.483281 0.000467 LBFGSLineSearch: 118 02:56:30 -102.483281 0.000467 LBFGSLineSearch: 119 02:56:31 -102.483281 0.000467 LBFGSLineSearch: 120 02:56:31 -102.483281 0.000467 LBFGSLineSearch: 121 02:56:32 -102.483281 0.000467 LBFGSLineSearch: 122 02:56:32 -102.483281 0.000467 LBFGSLineSearch: 123 02:56:33 -102.483281 0.000467 LBFGSLineSearch: 124 02:56:34 -102.483281 0.000467 LBFGSLineSearch: 125 02:56:35 -102.483281 0.000467 LBFGSLineSearch: 126 02:56:35 -102.483281 0.000467 LBFGSLineSearch: 127 02:56:36 -102.483281 0.000467 LBFGSLineSearch: 128 02:56:36 -102.483281 0.000467 LBFGSLineSearch: 129 02:56:37 -102.483281 0.000467 LBFGSLineSearch: 130 02:56:39 -102.483281 0.000467 LBFGSLineSearch: 131 02:56:39 -102.483281 0.000467 LBFGSLineSearch: 132 02:56:39 -102.483281 0.000467 LBFGSLineSearch: 133 02:56:40 -102.483281 0.000467 LBFGSLineSearch: 134 02:56:40 -102.483281 0.000467 LBFGSLineSearch: 135 02:56:41 -102.483281 0.000467 LBFGSLineSearch: 136 02:56:41 -102.483281 0.000467 LBFGSLineSearch: 137 02:56:42 -102.483281 0.000467 LBFGSLineSearch: 138 02:56:42 -102.483281 0.000467 LBFGSLineSearch: 139 02:56:43 -102.483281 0.000467 LBFGSLineSearch: 140 02:56:44 -102.483281 0.000467 LBFGSLineSearch: 141 02:56:44 -102.483281 0.000467 LBFGSLineSearch: 142 02:56:45 -102.483281 0.000467 LBFGSLineSearch: 143 02:56:46 -102.483281 0.000467 LBFGSLineSearch: 144 02:56:47 -102.483281 0.000467 LBFGSLineSearch: 145 02:56:48 -102.483281 0.000467 LBFGSLineSearch: 146 02:56:50 -102.483281 0.000467 LBFGSLineSearch: 147 02:56:51 -102.483281 0.000467 LBFGSLineSearch: 148 02:56:53 -102.483281 0.000467 LBFGSLineSearch: 149 02:56:54 -102.483281 0.000467 LBFGSLineSearch: 150 02:56:55 -102.483281 0.000467 LBFGSLineSearch: 151 02:56:55 -102.483281 0.000467 LBFGSLineSearch: 152 02:56:56 -102.483281 0.000467 LBFGSLineSearch: 153 02:56:57 -102.483281 0.000467 LBFGSLineSearch: 154 02:56:59 -102.483281 0.000467 LBFGSLineSearch: 155 02:56:59 -102.483281 0.000467 LBFGSLineSearch: 156 02:57:05 -102.483281 0.000473 LBFGSLineSearch: 157 02:57:05 -102.483281 0.000483 LBFGSLineSearch: 158 02:57:06 -102.483281 0.000495 LBFGSLineSearch: 159 02:57:08 -102.483281 0.000508 LBFGSLineSearch: 160 02:57:09 -102.483281 0.000521 LBFGSLineSearch: 161 02:57:10 -102.483281 0.000557 LBFGSLineSearch: 162 02:57:11 -102.483281 0.000616 LBFGSLineSearch: 163 02:57:12 -102.483281 0.000694 LBFGSLineSearch: 164 02:57:14 -102.483281 0.154843 LBFGSLineSearch: 165 02:57:14 -102.483281 0.001559 LBFGSLineSearch: 166 02:57:14 -102.483281 0.001596 LBFGSLineSearch: 167 02:57:14 -102.483281 0.001087 LBFGSLineSearch: 168 02:57:14 -102.483281 0.003351 LBFGSLineSearch: 169 02:57:15 -102.483287 0.011207 LBFGSLineSearch: 170 02:57:15 -102.483290 0.003671 LBFGSLineSearch: 171 02:57:15 -102.483292 0.003184 LBFGSLineSearch: 172 02:57:15 -102.483293 0.003027 LBFGSLineSearch: 173 02:57:15 -102.483293 0.000578 LBFGSLineSearch: 174 02:57:15 -102.483293 0.000963 LBFGSLineSearch: 175 02:57:15 -102.483293 0.000321 LBFGSLineSearch: 176 02:57:16 -102.483293 0.000321 LBFGSLineSearch: 177 02:57:17 -102.483293 0.000321 LBFGSLineSearch: 178 02:57:17 -102.483293 0.000321 LBFGSLineSearch: 179 02:57:17 -102.483293 0.000321 LBFGSLineSearch: 180 02:57:18 -102.483293 0.000321 LBFGSLineSearch: 181 02:57:18 -102.483293 0.000321 LBFGSLineSearch: 182 02:57:19 -102.483293 0.000321 LBFGSLineSearch: 183 02:57:20 -102.483293 0.000321 LBFGSLineSearch: 184 02:57:20 -102.483293 0.000321 LBFGSLineSearch: 185 02:57:21 -102.483293 0.000321 LBFGSLineSearch: 186 02:57:21 -102.483293 0.000321 LBFGSLineSearch: 187 02:57:22 -102.483293 0.000321 LBFGSLineSearch: 188 02:57:22 -102.483293 0.000321 LBFGSLineSearch: 189 02:57:23 -102.483293 0.000321 LBFGSLineSearch: 190 02:57:24 -102.483293 0.000321 LBFGSLineSearch: 191 02:57:24 -102.483293 0.000321 LBFGSLineSearch: 192 02:57:25 -102.483293 0.000321 LBFGSLineSearch: 193 02:57:26 -102.483293 0.000321 LBFGSLineSearch: 194 02:57:27 -102.483293 0.000321 LBFGSLineSearch: 195 02:57:28 -102.483293 0.000321 LBFGSLineSearch: 196 02:57:28 -102.483293 0.000321 LBFGSLineSearch: 197 02:57:28 -102.483293 0.000321 LBFGSLineSearch: 198 02:57:29 -102.483293 0.000321 LBFGSLineSearch: 199 02:57:29 -102.483293 0.000321 LBFGSLineSearch: 200 02:57:30 -102.483293 0.000321