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": "A2B9C3D3_oP68_33_2a_9a_3a_3a" }, "stoichiometric-species": { "source-value": [ "C", "H", "N", "O" ] }, "a": { "source-value": 14.0628, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 0.41522314, 0.56471684, 0.33164218, 0.42195396, 0.93935049, 0.40476398, 0.079945303, 0.80771984, 0.36006333, 0.52201424, 0.83429616, 0.33313145, 0.52368505, 0.05504208, 0.25912222, 0.36247444, 0.91360926, 0.43713273, 0.19118481, 0.71282606, 0.45132068, 0.93438908, 0.83479565, 0.33459197, 0.020359202, 0.76695468, 0.35589333, 0.16751825, 0.20471393, 0.29159219, 0.020852277, 0.063978613, 0.46240139, 0.27037641, 0.99999076, 0.10314774, 0.0054504892, 0.91805885, 0.39330068, 0.21597147, 0.96528373, 0.35979261, 0.066532438, 0.098682496, 0.086356083, 0.16789761, 0.020997443, 0.040244383, 0.94319664, 0.8141409, 0.1836891, 0.9057916, 0.92015908 ] }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_721420564438_000" ] ] }, "duplicate_reference_data": [] } ] NOTE: The configuration you provided has a maximum force component 11.384437662539652 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Step Time Energy fmax LBFGSLineSearch: 0 19:45:05 -254.344061 15.387669 LBFGSLineSearch: 1 19:45:06 -259.653048 4.167091 LBFGSLineSearch: 2 19:45:09 -264.908174 5.720040 LBFGSLineSearch: 3 19:45:13 -265.784298 4.263378 LBFGSLineSearch: 4 19:45:15 -266.911056 4.512320 LBFGSLineSearch: 5 19:45:17 -267.597193 3.365699 LBFGSLineSearch: 6 19:45:20 -268.353032 2.402962 LBFGSLineSearch: 7 19:45:27 -268.910391 1.188259 LBFGSLineSearch: 8 19:45:29 -269.027035 3.996872 LBFGSLineSearch: 9 19:45:34 -269.143581 1.493027 LBFGSLineSearch: 10 19:45:36 -269.390505 4.542495 LBFGSLineSearch: 11 19:45:40 -269.615942 1.740013 LBFGSLineSearch: 12 19:45:43 -269.735989 3.829343 LBFGSLineSearch: 13 19:45:46 -270.026318 3.129582 LBFGSLineSearch: 14 19:45:51 -270.235203 1.490042 LBFGSLineSearch: 15 19:45:55 -270.407711 0.987245 LBFGSLineSearch: 16 19:46:01 -270.635989 2.920758 LBFGSLineSearch: 17 19:46:05 -270.758705 1.005766 LBFGSLineSearch: 18 19:46:08 -270.857753 1.975145 LBFGSLineSearch: 19 19:46:11 -270.935537 1.185879 LBFGSLineSearch: 20 19:46:14 -270.999253 1.190961 LBFGSLineSearch: 21 19:46:20 -271.068493 0.989424 LBFGSLineSearch: 22 19:46:27 -271.157170 1.319746 LBFGSLineSearch: 23 19:46:30 -271.228157 0.501317 LBFGSLineSearch: 24 19:46:32 -271.274116 0.309772 LBFGSLineSearch: 25 19:46:36 -271.317588 0.743081 LBFGSLineSearch: 26 19:46:38 -271.392924 0.972367 LBFGSLineSearch: 27 19:46:38 -271.467711 1.775620 LBFGSLineSearch: 28 19:46:40 -271.546929 1.023421 LBFGSLineSearch: 29 19:46:42 -271.649586 0.943934 LBFGSLineSearch: 30 19:46:44 -271.727614 0.524974 LBFGSLineSearch: 31 19:46:48 -271.816500 5.880560 LBFGSLineSearch: 32 19:46:51 -271.844734 1.303328 LBFGSLineSearch: 33 19:46:51 -271.886825 1.332542 LBFGSLineSearch: 34 19:46:52 -271.922326 1.732483 LBFGSLineSearch: 35 19:46:58 -271.980886 3.451649 LBFGSLineSearch: 36 19:46:59 -272.051438 2.683511 LBFGSLineSearch: 37 19:47:00 -272.206987 5.437243 LBFGSLineSearch: 38 19:47:04 -272.396046 2.785381 LBFGSLineSearch: 39 19:47:09 -272.494697 6.095088 LBFGSLineSearch: 40 19:47:12 -272.746083 3.165766 LBFGSLineSearch: 41 19:47:15 -272.908515 1.763047 LBFGSLineSearch: 42 19:47:16 -273.013882 1.033349 LBFGSLineSearch: 43 19:47:19 -273.081175 2.410580 LBFGSLineSearch: 44 19:47:22 -273.183981 0.811810 LBFGSLineSearch: 45 19:47:24 -273.256130 0.737128 LBFGSLineSearch: 46 19:47:26 -273.344928 0.738293 LBFGSLineSearch: 47 19:47:29 -273.384767 0.402358 LBFGSLineSearch: 48 19:47:33 -273.412876 0.389353 LBFGSLineSearch: 49 19:47:36 -273.427237 0.327119 LBFGSLineSearch: 50 19:47:38 -273.442072 0.294624 LBFGSLineSearch: 51 19:47:41 -273.457347 0.611232 LBFGSLineSearch: 52 19:47:46 -273.487297 0.689742 LBFGSLineSearch: 53 19:47:48 -273.529953 0.334159 LBFGSLineSearch: 54 19:47:51 -273.537451 0.198778 LBFGSLineSearch: 55 19:47:56 -273.561359 0.249414 LBFGSLineSearch: 56 19:48:04 -273.572293 0.375724 LBFGSLineSearch: 57 19:48:10 -273.588176 0.464763 LBFGSLineSearch: 58 19:48:12 -273.594551 0.160900 LBFGSLineSearch: 59 19:48:16 -273.611297 0.336944 LBFGSLineSearch: 60 19:48:28 -273.619753 0.248363 LBFGSLineSearch: 61 19:48:30 -273.626873 0.161728 LBFGSLineSearch: 62 19:48:32 -273.634769 0.232886 LBFGSLineSearch: 63 19:48:33 -273.641703 0.303403 LBFGSLineSearch: 64 19:48:35 -273.650255 0.476615 LBFGSLineSearch: 65 19:48:36 -273.667747 0.557842 LBFGSLineSearch: 66 19:48:38 -273.678124 0.386535 LBFGSLineSearch: 67 19:48:40 -273.693683 0.340759 LBFGSLineSearch: 68 19:48:40 -273.701499 0.311732 LBFGSLineSearch: 69 19:48:43 -273.710843 0.225647 LBFGSLineSearch: 70 19:48:45 -273.728670 0.230459 LBFGSLineSearch: 71 19:48:48 -273.738592 0.343356 LBFGSLineSearch: 72 19:48:51 -273.747189 0.174211 LBFGSLineSearch: 73 19:48:53 -273.753117 0.130341 LBFGSLineSearch: 74 19:48:55 -273.758980 0.114276 LBFGSLineSearch: 75 19:49:00 -273.764710 0.302202 LBFGSLineSearch: 76 19:49:03 -273.770526 0.259972 LBFGSLineSearch: 77 19:49:05 -273.791689 0.543727 LBFGSLineSearch: 78 19:49:29 -273.795706 0.425480 LBFGSLineSearch: 79 19:49:43 -273.796333 0.176593 LBFGSLineSearch: 80 19:49:44 -273.810224 0.126251 LBFGSLineSearch: 81 19:49:46 -273.818980 0.199711 LBFGSLineSearch: 82 19:49:48 -273.825382 0.312639 LBFGSLineSearch: 83 19:49:51 -273.831016 0.179492 LBFGSLineSearch: 84 19:49:53 -273.834028 0.151522 LBFGSLineSearch: 85 19:49:56 -273.837954 0.176139 LBFGSLineSearch: 86 19:49:58 -273.846832 0.351557 LBFGSLineSearch: 87 19:49:58 -273.849793 0.092094 LBFGSLineSearch: 88 19:49:59 -273.851420 0.080171 LBFGSLineSearch: 89 19:50:00 -273.853265 0.187090 LBFGSLineSearch: 90 19:50:02 -273.855099 0.200383 LBFGSLineSearch: 91 19:50:03 -273.856087 0.132064 LBFGSLineSearch: 92 19:50:06 -273.856805 0.180370 LBFGSLineSearch: 93 19:50:08 -273.858128 0.053637 LBFGSLineSearch: 94 19:50:11 -273.859748 0.116276 LBFGSLineSearch: 95 19:50:12 -273.860642 0.104861 LBFGSLineSearch: 96 19:50:15 -273.861343 0.108651 LBFGSLineSearch: 97 19:50:21 -273.863781 0.125465 LBFGSLineSearch: 98 19:50:24 -273.865056 0.092938 LBFGSLineSearch: 99 19:50:27 -273.866680 0.126532 LBFGSLineSearch: 100 19:50:31 -273.869446 0.176010 LBFGSLineSearch: 101 19:50:34 -273.873264 0.231409 LBFGSLineSearch: 102 19:50:37 -273.878065 0.180650 LBFGSLineSearch: 103 19:50:44 -273.880339 0.104439 LBFGSLineSearch: 104 19:51:24 -273.881969 0.088256 LBFGSLineSearch: 105 19:51:49 -273.883457 0.134986 LBFGSLineSearch: 106 19:51:58 -273.885423 0.056662 LBFGSLineSearch: 107 19:52:02 -273.886118 0.042589 LBFGSLineSearch: 108 19:52:09 -273.887534 0.053970 LBFGSLineSearch: 109 19:52:13 -273.896561 0.126084 LBFGSLineSearch: 110 19:52:19 -273.904749 0.072564 LBFGSLineSearch: 111 19:52:24 -273.915091 0.118237 LBFGSLineSearch: 112 19:53:07 -273.915759 0.108841 LBFGSLineSearch: 113 19:53:09 -273.918496 0.051346 LBFGSLineSearch: 114 19:53:14 -273.923987 0.088019 LBFGSLineSearch: 115 19:53:23 -273.929423 0.094943 LBFGSLineSearch: 116 19:53:30 -273.930208 0.037914 LBFGSLineSearch: 117 19:53:47 -273.930445 0.030442 LBFGSLineSearch: 118 19:53:49 -273.930724 0.035255 LBFGSLineSearch: 119 19:54:13 -273.930991 0.042993 LBFGSLineSearch: 120 19:54:27 -273.931011 0.043139 LBFGSLineSearch: 121 19:54:28 -273.932048 0.081718 LBFGSLineSearch: 122 19:54:30 -273.933401 0.028284 LBFGSLineSearch: 123 19:54:31 -273.934671 0.115997 LBFGSLineSearch: 124 19:54:32 -273.936480 0.110314 LBFGSLineSearch: 125 19:54:45 -273.936782 0.108412 LBFGSLineSearch: 126 19:55:00 -273.936898 0.107733 LBFGSLineSearch: 127 19:55:03 -273.941828 0.158188 LBFGSLineSearch: 128 19:55:06 -273.944713 0.096092 LBFGSLineSearch: 129 19:55:09 -273.957049 0.129321 LBFGSLineSearch: 130 19:55:29 -273.957098 0.129397 LBFGSLineSearch: 131 19:55:45 -273.957721 0.123906 LBFGSLineSearch: 132 19:55:57 -273.957721 0.123906 LBFGSLineSearch: 133 19:56:11 -273.957721 0.123905 LBFGSLineSearch: 134 19:56:17 -273.957721 0.123905 LBFGSLineSearch: 135 19:56:26 -273.955862 0.124606 LBFGSLineSearch: 136 19:56:56 -273.955898 0.124433 LBFGSLineSearch: 137 19:57:01 -273.955898 0.124434 LBFGSLineSearch: 138 19:57:08 -273.955898 0.124434 LBFGSLineSearch: 139 19:57:32 -273.956494 0.118989 LBFGSLineSearch: 140 19:57:58 -273.956954 0.114152 LBFGSLineSearch: 141 19:58:13 -273.956954 0.114137 LBFGSLineSearch: 142 19:58:38 -273.956979 0.113181 LBFGSLineSearch: 143 19:58:40 -273.959306 0.102155 LBFGSLineSearch: 144 19:59:04 -273.959587 0.094506 LBFGSLineSearch: 145 19:59:14 -273.959588 0.094481 LBFGSLineSearch: 146 19:59:15 -273.961565 0.126161 LBFGSLineSearch: 147 19:59:33 -273.961842 0.086189 LBFGSLineSearch: 148 19:59:44 -273.961843 0.086168 LBFGSLineSearch: 149 19:59:50 -273.961843 0.086168 LBFGSLineSearch: 150 20:00:01 -273.962242 0.151741 LBFGSLineSearch: 151 20:00:07 -273.962242 0.151736 LBFGSLineSearch: 152 20:00:08 -273.962722 0.108296 LBFGSLineSearch: 153 20:00:09 -273.963148 0.085589 LBFGSLineSearch: 154 20:00:11 -273.963471 0.083545 LBFGSLineSearch: 155 20:00:12 -273.963670 0.089302 LBFGSLineSearch: 156 20:00:18 -273.965408 0.091763 LBFGSLineSearch: 157 20:00:25 -273.965408 0.091758 LBFGSLineSearch: 158 20:00:25 -273.965629 0.084857 LBFGSLineSearch: 159 20:00:39 -273.965641 0.084105 LBFGSLineSearch: 160 20:00:42 -273.965641 0.084105 LBFGSLineSearch: 161 20:00:53 -273.965642 0.084009 LBFGSLineSearch: 162 20:00:59 -273.965642 0.084009 LBFGSLineSearch: 163 20:01:03 -273.966441 0.097512 LBFGSLineSearch: 164 20:01:16 -273.966755 0.105892 LBFGSLineSearch: 165 20:01:17 -273.967237 0.123003 LBFGSLineSearch: 166 20:01:19 -273.967606 0.135523 LBFGSLineSearch: 167 20:01:33 -273.967755 0.137618 LBFGSLineSearch: 168 20:01:43 -273.967755 0.137611 LBFGSLineSearch: 169 20:01:49 -273.968187 0.091889 LBFGSLineSearch: 170 20:01:50 -273.968927 0.106354 LBFGSLineSearch: 171 20:01:51 -273.969458 0.079723 LBFGSLineSearch: 172 20:01:52 -273.969539 0.116656 LBFGSLineSearch: 173 20:01:53 -273.969570 0.101057 LBFGSLineSearch: 174 20:01:54 -273.969578 0.098213 LBFGSLineSearch: 175 20:01:54 -273.969586 0.098194 LBFGSLineSearch: 176 20:01:55 -273.969591 0.100946 LBFGSLineSearch: 177 20:01:56 -273.969592 0.102084 The minimization failed to converge. See kim-tools.log for more info