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": "A2B7C7D6_aP44_2_2i_7i_7i_6i" }, "stoichiometric-species": { "source-value": [ "C", "H", "N", "O" ] }, "a": { "source-value": 5.2458, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 1.5184147, 2.1996836, 84.0265, 83.2911, 76.651, 0.32682501, 0.21495054, 0.73895885, 0.31235387, 0.7254045, 0.72418624, 0.63594843, 0.58758582, 0.63070461, 0.64710674, 0.5820948, 0.78384372, 0.033486353, 0.8550161, 0.84377096, 0.99196618, 0.86885231, 0.64350784, 0.25001744, 0.75620793, 0.55134074, 0.25700892, 0.64749614, 0.98764036, 0.40701677, 0.81198777, 0.96251524, 0.17867919, 0.25443892, 0.84740743, 0.36600677, 0.71067946, 0.92585423, 0.16878936, 0.78164991, 0.63377007, 0.54836405, 0.61835841, 0.71134998, 0.56971221, 0.095522813, 0.73354784, 0.21674787, 0.77608159, 0.83156052, 0.2219342, 0.29641919, 0.63326621, 0.017919815, 0.39800555, 0.85130883, 0.21421155, 0.14714546, 0.9340849, 0.69047992, 0.055268947, 0.82363912, 0.3780188, 0.3359556, 0.55005816, 0.65671294, 0.031712886, 0.63752079, 0.97940723, 0.32506536, 0.62941476 ] }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_645338649369_000" ] ] }, "duplicate_reference_data": [] } ] NOTE: The configuration you provided has a maximum force component 13.256902360732905 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 0.1463758383770273 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 19:45:04 -162.455774 16.662124 LBFGSLineSearch: 1 19:45:06 -171.976529 10.592550 LBFGSLineSearch: 2 19:45:07 -176.290879 16.591040 LBFGSLineSearch: 3 19:45:10 -176.796813 6.429716 LBFGSLineSearch: 4 19:45:13 -178.405711 7.430849 LBFGSLineSearch: 5 19:45:15 -178.733724 15.147465 LBFGSLineSearch: 6 19:45:19 -180.530781 5.187618 LBFGSLineSearch: 7 19:45:22 -181.012506 3.705787 LBFGSLineSearch: 8 19:45:23 -181.212398 3.642801 LBFGSLineSearch: 9 19:45:26 -181.455872 2.786954 LBFGSLineSearch: 10 19:45:30 -181.752249 4.667410 LBFGSLineSearch: 11 19:45:32 -181.948679 2.624678 LBFGSLineSearch: 12 19:45:36 -182.077919 1.560755 LBFGSLineSearch: 13 19:45:38 -182.241519 1.961449 LBFGSLineSearch: 14 19:45:43 -182.309153 2.484490 LBFGSLineSearch: 15 19:45:47 -182.402777 1.158745 LBFGSLineSearch: 16 19:45:51 -182.462793 2.205088 LBFGSLineSearch: 17 19:45:55 -182.550092 1.280038 LBFGSLineSearch: 18 19:46:03 -182.676421 2.174120 LBFGSLineSearch: 19 19:46:08 -182.903711 3.910203 LBFGSLineSearch: 20 19:46:12 -182.966660 4.066750 LBFGSLineSearch: 21 19:46:16 -183.272984 1.744523 LBFGSLineSearch: 22 19:46:21 -183.518665 2.209142 LBFGSLineSearch: 23 19:46:26 -183.642959 3.194900 LBFGSLineSearch: 24 19:46:34 -183.765078 2.880808 LBFGSLineSearch: 25 19:46:37 -183.921841 3.641038 LBFGSLineSearch: 26 19:46:40 -184.055484 1.700377 LBFGSLineSearch: 27 19:46:42 -184.156448 2.199183 LBFGSLineSearch: 28 19:46:45 -184.235677 1.837074 LBFGSLineSearch: 29 19:46:48 -184.324273 1.322471 LBFGSLineSearch: 30 19:46:51 -184.393519 1.390678 LBFGSLineSearch: 31 19:46:52 -184.441870 1.421025 LBFGSLineSearch: 32 19:46:54 -184.490634 0.712182 LBFGSLineSearch: 33 19:46:55 -184.531283 1.352993 LBFGSLineSearch: 34 19:46:57 -184.569919 0.969417 LBFGSLineSearch: 35 19:46:58 -184.606360 0.533725 LBFGSLineSearch: 36 19:47:06 -184.647914 0.549522 LBFGSLineSearch: 37 19:47:08 -184.696465 1.126673 LBFGSLineSearch: 38 19:47:14 -184.751396 1.112414 LBFGSLineSearch: 39 19:47:21 -184.822372 0.804693 LBFGSLineSearch: 40 19:47:23 -184.874980 0.681965 LBFGSLineSearch: 41 19:47:29 -184.910794 0.447841 LBFGSLineSearch: 42 19:47:32 -184.938250 0.493513 LBFGSLineSearch: 43 19:47:34 -184.966725 0.503396 LBFGSLineSearch: 44 19:47:36 -184.984564 0.710852 LBFGSLineSearch: 45 19:47:39 -185.015355 0.558004 LBFGSLineSearch: 46 19:47:42 -185.033780 0.713120 LBFGSLineSearch: 47 19:47:44 -185.066856 0.556042 LBFGSLineSearch: 48 19:47:48 -185.091634 1.011699 LBFGSLineSearch: 49 19:47:50 -185.122865 0.388723 LBFGSLineSearch: 50 19:47:55 -185.131624 0.517697 LBFGSLineSearch: 51 19:47:57 -185.159044 0.393604 LBFGSLineSearch: 52 19:48:01 -185.169660 0.393405 LBFGSLineSearch: 53 19:48:02 -185.181404 0.577050 LBFGSLineSearch: 54 19:48:04 -185.200220 0.711842 LBFGSLineSearch: 55 19:48:08 -185.223595 1.521400 LBFGSLineSearch: 56 19:48:14 -185.247325 0.779820 LBFGSLineSearch: 57 19:48:16 -185.269060 0.427850 LBFGSLineSearch: 58 19:48:19 -185.349846 1.653475 LBFGSLineSearch: 59 19:48:22 -185.390271 1.486967 LBFGSLineSearch: 60 19:48:25 -185.419751 1.105626 LBFGSLineSearch: 61 19:48:27 -185.456420 0.735801 LBFGSLineSearch: 62 19:48:29 -185.477033 0.756904 LBFGSLineSearch: 63 19:48:30 -185.503654 0.500727 LBFGSLineSearch: 64 19:48:31 -185.532027 0.415068 LBFGSLineSearch: 65 19:48:34 -185.546389 1.351049 LBFGSLineSearch: 66 19:48:36 -185.575341 0.696543 LBFGSLineSearch: 67 19:48:39 -185.600457 0.894607 LBFGSLineSearch: 68 19:48:41 -185.618170 0.471644 LBFGSLineSearch: 69 19:48:43 -185.647842 0.632842 LBFGSLineSearch: 70 19:48:45 -185.659670 0.597871 LBFGSLineSearch: 71 19:48:47 -185.683144 0.533348 LBFGSLineSearch: 72 19:48:49 -185.713848 0.491334 LBFGSLineSearch: 73 19:48:56 -185.736561 0.650832 LBFGSLineSearch: 74 19:48:59 -185.751186 0.664108 LBFGSLineSearch: 75 19:49:04 -185.775513 0.486654 LBFGSLineSearch: 76 19:49:08 -185.798119 1.166715 LBFGSLineSearch: 77 19:49:11 -185.826464 0.753382 LBFGSLineSearch: 78 19:49:14 -185.838252 0.730378 LBFGSLineSearch: 79 19:49:17 -185.860502 0.468342 LBFGSLineSearch: 80 19:49:23 -185.878581 0.436092 LBFGSLineSearch: 81 19:49:28 -185.905999 0.607577 LBFGSLineSearch: 82 19:49:30 -185.925356 0.417660 LBFGSLineSearch: 83 19:49:33 -185.938986 0.304304 LBFGSLineSearch: 84 19:49:36 -185.956645 0.441495 LBFGSLineSearch: 85 19:49:39 -185.988316 0.793357 LBFGSLineSearch: 86 19:49:42 -186.008994 0.434144 LBFGSLineSearch: 87 19:49:46 -186.061034 0.841970 LBFGSLineSearch: 88 19:49:47 -186.078040 0.747802 LBFGSLineSearch: 89 19:49:48 -186.098345 0.504214 LBFGSLineSearch: 90 19:49:51 -186.119669 0.367426 LBFGSLineSearch: 91 19:49:55 -186.132874 0.404896 LBFGSLineSearch: 92 19:49:59 -186.153899 0.496527 LBFGSLineSearch: 93 19:50:05 -186.176634 0.781805 LBFGSLineSearch: 94 19:50:14 -186.190941 0.915202 LBFGSLineSearch: 95 19:50:18 -186.202179 0.324201 LBFGSLineSearch: 96 19:50:50 -186.205058 0.259235 LBFGSLineSearch: 97 19:50:51 -186.213214 0.329710 LBFGSLineSearch: 98 19:50:54 -186.223676 0.303220 LBFGSLineSearch: 99 19:50:57 -186.230910 0.235724 LBFGSLineSearch: 100 19:51:02 -186.242339 0.377765 LBFGSLineSearch: 101 19:51:06 -186.248677 0.639024 LBFGSLineSearch: 102 19:51:12 -186.260397 0.583634 LBFGSLineSearch: 103 19:51:15 -186.283952 1.174528 LBFGSLineSearch: 104 19:51:19 -186.291448 0.950948 LBFGSLineSearch: 105 19:51:23 -186.298431 0.343825 LBFGSLineSearch: 106 19:51:26 -186.302922 0.397987 LBFGSLineSearch: 107 19:51:30 -186.305228 0.725451 LBFGSLineSearch: 108 19:51:34 -186.309925 0.361238 LBFGSLineSearch: 109 19:51:36 -186.313948 0.263072 LBFGSLineSearch: 110 19:51:37 -186.320941 0.341216 LBFGSLineSearch: 111 19:51:39 -186.323095 0.516803 LBFGSLineSearch: 112 19:51:40 -186.331731 0.338370 LBFGSLineSearch: 113 19:51:43 -186.336209 0.242243 LBFGSLineSearch: 114 19:51:45 -186.346218 0.310495 LBFGSLineSearch: 115 19:51:47 -186.359920 0.460820 LBFGSLineSearch: 116 19:51:51 -186.381293 0.534191 LBFGSLineSearch: 117 19:51:54 -186.399785 0.344475 LBFGSLineSearch: 118 19:51:58 -186.423139 0.509996 LBFGSLineSearch: 119 19:52:01 -186.427883 0.511509 LBFGSLineSearch: 120 19:52:03 -186.439866 0.397198 LBFGSLineSearch: 121 19:52:09 -186.449406 0.398282 LBFGSLineSearch: 122 19:52:13 -186.456003 0.175464 LBFGSLineSearch: 123 19:52:49 -186.456373 0.164175 LBFGSLineSearch: 124 19:53:16 -186.456373 0.164174 LBFGSLineSearch: 125 19:54:12 -186.457565 0.235384 LBFGSLineSearch: 126 19:54:47 -186.458378 0.322268 LBFGSLineSearch: 127 19:55:02 -186.459602 0.327446 LBFGSLineSearch: 128 19:55:06 -186.466187 0.376404 LBFGSLineSearch: 129 19:55:31 -186.467957 0.319261 LBFGSLineSearch: 130 19:55:55 -186.467957 0.319261 LBFGSLineSearch: 131 19:56:40 -186.471882 0.323645 LBFGSLineSearch: 132 19:56:57 -186.471882 0.323645 LBFGSLineSearch: 133 19:57:13 -186.471882 0.323645 LBFGSLineSearch: 134 19:57:22 -186.471882 0.323645 LBFGSLineSearch: 135 19:57:35 -186.472444 0.318915 LBFGSLineSearch: 136 19:57:48 -186.472444 0.318915 LBFGSLineSearch: 137 19:57:59 -186.472444 0.318915 LBFGSLineSearch: 138 19:58:10 -186.472837 0.152624 LBFGSLineSearch: 139 19:58:30 -186.475017 0.223164 LBFGSLineSearch: 140 19:58:48 -186.476945 0.293595 LBFGSLineSearch: 141 19:58:49 -186.478899 0.197968 LBFGSLineSearch: 142 19:58:57 -186.479475 0.213599 LBFGSLineSearch: 143 19:59:01 -186.486162 0.189697 LBFGSLineSearch: 144 19:59:14 -186.486799 0.248106 LBFGSLineSearch: 145 19:59:35 -186.487452 0.401002 LBFGSLineSearch: 146 19:59:38 -186.492702 0.221684 LBFGSLineSearch: 147 19:59:40 -186.496270 0.382234 LBFGSLineSearch: 148 19:59:42 -186.497558 0.568183 LBFGSLineSearch: 149 19:59:46 -186.500774 0.400672 LBFGSLineSearch: 150 19:59:47 -186.505507 0.369674 LBFGSLineSearch: 151 19:59:49 -186.508932 0.215803 LBFGSLineSearch: 152 19:59:59 -186.509472 0.216637 LBFGSLineSearch: 153 20:00:02 -186.514582 0.196953 LBFGSLineSearch: 154 20:00:03 -186.515708 0.277080 LBFGSLineSearch: 155 20:00:05 -186.520772 0.260104 LBFGSLineSearch: 156 20:00:07 -186.527044 0.190635 LBFGSLineSearch: 157 20:00:10 -186.529875 0.281808 LBFGSLineSearch: 158 20:00:12 -186.533170 0.167258 LBFGSLineSearch: 159 20:00:28 -186.533228 0.166284 LBFGSLineSearch: 160 20:00:46 -186.533229 0.166207 LBFGSLineSearch: 161 20:00:59 -186.533231 0.166131 LBFGSLineSearch: 162 20:01:17 -186.533231 0.166131 LBFGSLineSearch: 163 20:01:36 -186.533425 0.155709 LBFGSLineSearch: 164 20:01:39 -186.534214 0.322757 LBFGSLineSearch: 165 20:01:40 -186.536406 0.238817 LBFGSLineSearch: 166 20:01:41 -186.537663 0.177930 LBFGSLineSearch: 167 20:01:45 -186.542728 0.400689 LBFGSLineSearch: 168 20:01:46 -186.547625 0.348179 LBFGSLineSearch: 169 20:01:47 -186.552895 0.271162 LBFGSLineSearch: 170 20:01:50 -186.559023 0.237643 LBFGSLineSearch: 171 20:01:51 -186.564714 0.309971 LBFGSLineSearch: 172 20:01:53 -186.573803 0.216911 LBFGSLineSearch: 173 20:01:55 -186.577588 0.240242 LBFGSLineSearch: 174 20:01:59 -186.579553 0.262869 LBFGSLineSearch: 175 20:02:01 -186.582211 0.269261 LBFGSLineSearch: 176 20:02:15 -186.583739 0.264852 LBFGSLineSearch: 177 20:02:22 -186.584365 0.386610 LBFGSLineSearch: 178 20:02:33 -186.585024 0.410563 LBFGSLineSearch: 179 20:02:45 -186.586281 0.344481 LBFGSLineSearch: 180 20:02:46 -186.587676 0.262389 LBFGSLineSearch: 181 20:02:47 -186.589806 0.541213 LBFGSLineSearch: 182 20:02:51 -186.591235 0.389856 LBFGSLineSearch: 183 20:03:01 -186.591334 0.383868 LBFGSLineSearch: 184 20:03:06 -186.591334 0.383805 LBFGSLineSearch: 185 20:03:10 -186.592620 0.362207 LBFGSLineSearch: 186 20:03:21 -186.592747 0.358426 LBFGSLineSearch: 187 20:03:27 -186.592747 0.358423 LBFGSLineSearch: 188 20:03:32 -186.593508 0.174238 LBFGSLineSearch: 189 20:03:33 -186.595772 0.201971 LBFGSLineSearch: 190 20:03:34 -186.600752 0.296733 LBFGSLineSearch: 191 20:03:35 -186.601762 0.305263 LBFGSLineSearch: 192 20:03:44 -186.602639 0.311709 LBFGSLineSearch: 193 20:03:53 -186.602639 0.311625 LBFGSLineSearch: 194 20:03:59 -186.602640 0.311535 LBFGSLineSearch: 195 20:04:00 -186.603968 0.163976 LBFGSLineSearch: 196 20:04:10 -186.604688 0.183229 LBFGSLineSearch: 197 20:04:18 -186.604688 0.183232 LBFGSLineSearch: 198 20:04:22 -186.604688 0.183232 LBFGSLineSearch: 199 20:04:31 -186.604688 0.183232 LBFGSLineSearch: 200 20:04:47 -186.608438 0.450841 The minimization failed to converge. See kim-tools.log for more info