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": "A2B8C2D3_oP60_33_2a_8a_2a_3a" }, "stoichiometric-species": { "source-value": [ "C", "H", "N", "O" ] }, "a": { "source-value": 10.0092, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 0.99696279, 0.58779922, 0.68691123, 0.43746514, 0.51896554, 0.71395007, 0.56366939, 0.87826171, 0.73877602, 0.40895898, 0.36257694, 0.59725778, 0.49539958, 0.47831656, 0.66121931, 0.3474838, 0.61611508, 0.80687377, 0.60623289, 0.57206579, 0.86499379, 0.46766254, 0.69825546, 0.78750107, 0.61879088, 0.9793786, 0.68248778, 0.47340845, 0.96970412, 0.62769556, 0.62737604, 0.83961232, 0.52998349, 0.79500019, 0.42786654, 0.77682682, 0.52145274, 0.66056026, 0.48901769, 0.89370861, 0.30602198, 0.45102464, 0.74310966, 0.57130468, 0.64759124, 0.75195863, 0.40299444 ] }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_493193640538_000" ] ] }, "duplicate_reference_data": [] } ] NOTE: The configuration you provided has a maximum force component 10.446179710431199 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Step Time Energy fmax LBFGSLineSearch: 0 01:04:56 -226.403817 11.392961 LBFGSLineSearch: 1 01:04:57 -229.059227 3.514310 LBFGSLineSearch: 2 01:04:58 -232.116094 4.800875 LBFGSLineSearch: 3 01:04:59 -234.632421 2.013043 LBFGSLineSearch: 4 01:05:00 -235.050953 4.447389 LBFGSLineSearch: 5 01:05:02 -235.320248 2.519251 LBFGSLineSearch: 6 01:05:04 -235.619677 3.024593 LBFGSLineSearch: 7 01:05:06 -235.758197 1.303067 LBFGSLineSearch: 8 01:05:08 -235.879842 2.111610 LBFGSLineSearch: 9 01:05:10 -236.066395 1.236621 LBFGSLineSearch: 10 01:05:12 -236.083483 1.757393 LBFGSLineSearch: 11 01:05:13 -236.146527 0.689735 LBFGSLineSearch: 12 01:05:28 -236.172649 0.376787 LBFGSLineSearch: 13 01:05:30 -236.210752 1.526593 LBFGSLineSearch: 14 01:05:30 -236.244127 0.682930 LBFGSLineSearch: 15 01:05:31 -236.272967 0.220303 LBFGSLineSearch: 16 01:05:33 -236.304074 0.378161 LBFGSLineSearch: 17 01:05:35 -236.352472 0.934907 LBFGSLineSearch: 18 01:05:36 -236.416384 0.959953 LBFGSLineSearch: 19 01:05:37 -236.437823 0.225071 LBFGSLineSearch: 20 01:05:38 -236.456337 0.774258 LBFGSLineSearch: 21 01:05:39 -236.473294 0.702987 LBFGSLineSearch: 22 01:05:40 -236.491308 0.653663 LBFGSLineSearch: 23 01:05:42 -236.502999 0.426404 LBFGSLineSearch: 24 01:05:44 -236.518263 0.501840 LBFGSLineSearch: 25 01:05:45 -236.545810 0.689000 LBFGSLineSearch: 26 01:05:45 -236.564899 0.537374 LBFGSLineSearch: 27 01:05:46 -236.594143 0.843119 LBFGSLineSearch: 28 01:05:47 -236.622981 1.558822 LBFGSLineSearch: 29 01:05:49 -236.639966 1.502729 LBFGSLineSearch: 30 01:05:50 -236.668020 0.924215 LBFGSLineSearch: 31 01:05:51 -236.753408 1.836879 LBFGSLineSearch: 32 01:05:52 -236.854004 3.517677 LBFGSLineSearch: 33 01:05:53 -236.894003 0.755548 LBFGSLineSearch: 34 01:05:54 -237.422611 4.603597 LBFGSLineSearch: 35 01:05:55 -237.437090 5.031452 LBFGSLineSearch: 36 01:05:55 -237.806991 4.025489 LBFGSLineSearch: 37 01:05:57 -239.476162 4.000507 LBFGSLineSearch: 38 01:05:58 -239.992833 2.460478 LBFGSLineSearch: 39 01:05:59 -240.258552 1.212650 LBFGSLineSearch: 40 01:05:59 -240.404025 4.138291 LBFGSLineSearch: 41 01:06:00 -240.567301 1.682826 LBFGSLineSearch: 42 01:06:00 -240.698711 1.132815 LBFGSLineSearch: 43 01:06:02 -240.842173 1.208185 LBFGSLineSearch: 44 01:06:02 -240.925670 2.916776 LBFGSLineSearch: 45 01:06:03 -241.011520 1.928124 LBFGSLineSearch: 46 01:06:04 -241.051218 0.790928 LBFGSLineSearch: 47 01:06:05 -241.087133 1.126853 LBFGSLineSearch: 48 01:06:07 -241.126889 0.626749 LBFGSLineSearch: 49 01:06:09 -241.160704 0.397269 LBFGSLineSearch: 50 01:06:10 -241.200659 0.490623 LBFGSLineSearch: 51 01:06:11 -241.237281 0.336040 LBFGSLineSearch: 52 01:06:11 -241.263071 0.404307 LBFGSLineSearch: 53 01:06:12 -241.283709 0.312860 LBFGSLineSearch: 54 01:06:12 -241.298172 0.691028 LBFGSLineSearch: 55 01:06:13 -241.323379 0.345966 LBFGSLineSearch: 56 01:06:15 -241.363087 0.303600 LBFGSLineSearch: 57 01:06:16 -241.374342 0.168074 LBFGSLineSearch: 58 01:06:17 -241.387266 0.746425 LBFGSLineSearch: 59 01:06:20 -241.392489 1.233170 LBFGSLineSearch: 60 01:06:21 -241.402835 0.325346 LBFGSLineSearch: 61 01:06:23 -241.414263 0.196804 LBFGSLineSearch: 62 01:06:25 -241.427226 0.382741 LBFGSLineSearch: 63 01:06:26 -241.439020 0.457674 LBFGSLineSearch: 64 01:06:28 -241.446345 0.391341 LBFGSLineSearch: 65 01:06:29 -241.462003 0.357248 LBFGSLineSearch: 66 01:06:31 -241.476648 0.259663 LBFGSLineSearch: 67 01:06:32 -241.486731 1.215669 LBFGSLineSearch: 68 01:06:33 -241.497216 0.300741 LBFGSLineSearch: 69 01:06:34 -241.509970 0.318947 LBFGSLineSearch: 70 01:06:35 -241.520045 0.151387 LBFGSLineSearch: 71 01:06:38 -241.527152 0.249217 LBFGSLineSearch: 72 01:06:39 -241.536208 0.292177 LBFGSLineSearch: 73 01:06:48 -241.539788 0.433938 LBFGSLineSearch: 74 01:06:51 -241.559362 0.420728 LBFGSLineSearch: 75 01:06:52 -241.570041 0.334228 LBFGSLineSearch: 76 01:06:52 -241.586687 0.692992 LBFGSLineSearch: 77 01:06:53 -241.604085 0.966941 LBFGSLineSearch: 78 01:06:54 -241.614737 0.758131 LBFGSLineSearch: 79 01:06:55 -241.624590 0.823254 LBFGSLineSearch: 80 01:06:55 -241.636167 0.500173 LBFGSLineSearch: 81 01:06:56 -241.639993 0.412662 LBFGSLineSearch: 82 01:06:58 -241.670751 0.631683 LBFGSLineSearch: 83 01:06:59 -241.729092 0.653955 LBFGSLineSearch: 84 01:07:07 -241.734909 1.108121 LBFGSLineSearch: 85 01:07:08 -241.752961 1.320074 LBFGSLineSearch: 86 01:07:09 -241.774779 1.318670 LBFGSLineSearch: 87 01:07:10 -241.803453 0.254047 LBFGSLineSearch: 88 01:07:12 -241.830343 0.218160 LBFGSLineSearch: 89 01:07:13 -241.842440 1.437623 LBFGSLineSearch: 90 01:07:14 -241.854681 0.798582 LBFGSLineSearch: 91 01:07:15 -241.874902 0.656294 LBFGSLineSearch: 92 01:07:16 -241.903867 0.726545 LBFGSLineSearch: 93 01:07:16 -241.919187 0.424958 LBFGSLineSearch: 94 01:07:17 -241.937328 0.688849 LBFGSLineSearch: 95 01:07:20 -241.942219 0.754051 LBFGSLineSearch: 96 01:07:22 -241.954349 0.493438 LBFGSLineSearch: 97 01:07:22 -241.956290 0.442241 LBFGSLineSearch: 98 01:07:24 -241.966523 0.276951 LBFGSLineSearch: 99 01:07:37 -241.968419 0.229265 LBFGSLineSearch: 100 01:07:39 -241.970889 0.180786 LBFGSLineSearch: 101 01:07:40 -241.975029 0.818987 LBFGSLineSearch: 102 01:07:41 -241.981523 0.150678 LBFGSLineSearch: 103 01:07:41 -241.986170 0.105280 LBFGSLineSearch: 104 01:07:44 -241.987152 0.343881 LBFGSLineSearch: 105 01:07:45 -241.994484 0.118624 LBFGSLineSearch: 106 01:07:54 -241.994628 0.109612 LBFGSLineSearch: 107 01:08:00 -241.994628 0.109611 LBFGSLineSearch: 108 01:08:07 -241.994628 0.109610 LBFGSLineSearch: 109 01:08:19 -241.995056 0.068711 LBFGSLineSearch: 110 01:08:24 -241.995056 0.068710 LBFGSLineSearch: 111 01:08:28 -241.995056 0.068710 LBFGSLineSearch: 112 01:08:32 -241.995106 0.082551 LBFGSLineSearch: 113 01:08:33 -241.999517 0.063899 LBFGSLineSearch: 114 01:08:34 -242.000180 0.070773 LBFGSLineSearch: 115 01:08:34 -242.000681 0.112527 LBFGSLineSearch: 116 01:08:36 -242.001526 0.162671 LBFGSLineSearch: 117 01:08:36 -242.005373 0.217386 LBFGSLineSearch: 118 01:08:39 -242.022145 0.269508 LBFGSLineSearch: 119 01:08:48 -242.026423 0.164407 LBFGSLineSearch: 120 01:08:56 -242.026423 0.164358 LBFGSLineSearch: 121 01:08:57 -242.029885 0.107425 LBFGSLineSearch: 122 01:08:58 -242.034125 0.195294 LBFGSLineSearch: 123 01:09:07 -242.035414 0.214043 LBFGSLineSearch: 124 01:09:13 -242.035414 0.214043 LBFGSLineSearch: 125 01:09:19 -242.035414 0.214041 LBFGSLineSearch: 126 01:09:26 -242.035415 0.214040 LBFGSLineSearch: 127 01:09:27 -242.037562 0.191726 LBFGSLineSearch: 128 01:09:33 -242.037872 0.173627 LBFGSLineSearch: 129 01:09:37 -242.037872 0.173623 LBFGSLineSearch: 130 01:09:45 -242.037872 0.173621 LBFGSLineSearch: 131 01:09:48 -242.037872 0.173619 LBFGSLineSearch: 132 01:09:53 -242.037872 0.173614 LBFGSLineSearch: 133 01:09:56 -242.037872 0.173614 LBFGSLineSearch: 134 01:10:02 -242.037872 0.173614 LBFGSLineSearch: 135 01:10:12 -242.038422 0.384328 LBFGSLineSearch: 136 01:10:13 -242.038731 0.376432 LBFGSLineSearch: 137 01:10:14 -242.039812 0.398065 LBFGSLineSearch: 138 01:10:15 -242.043433 0.280835 LBFGSLineSearch: 139 01:10:16 -242.048229 0.306388 LBFGSLineSearch: 140 01:10:17 -242.053103 0.339746 LBFGSLineSearch: 141 01:10:28 -242.055093 0.378625 LBFGSLineSearch: 142 01:10:29 -242.057120 0.479129 LBFGSLineSearch: 143 01:10:31 -242.057923 0.490385 LBFGSLineSearch: 144 01:10:44 -242.058435 0.503256 LBFGSLineSearch: 145 01:10:45 -242.061237 0.500830 LBFGSLineSearch: 146 01:10:51 -242.061407 0.470644 LBFGSLineSearch: 147 01:10:54 -242.061407 0.470627 LBFGSLineSearch: 148 01:10:58 -242.061407 0.470626 LBFGSLineSearch: 149 01:11:08 -242.061407 0.470626 LBFGSLineSearch: 150 01:11:12 -242.061407 0.470626 LBFGSLineSearch: 151 01:11:16 -242.062570 0.362162 LBFGSLineSearch: 152 01:11:25 -242.062590 0.360647 LBFGSLineSearch: 153 01:11:26 -242.063393 0.315213 LBFGSLineSearch: 154 01:11:26 -242.063789 0.337528 LBFGSLineSearch: 155 01:11:33 -242.064752 0.333770 LBFGSLineSearch: 156 01:11:37 -242.064752 0.333770 LBFGSLineSearch: 157 01:11:50 -242.064753 0.333762 LBFGSLineSearch: 158 01:11:51 -242.066008 0.347779 LBFGSLineSearch: 159 01:11:52 -242.066609 0.386511 LBFGSLineSearch: 160 01:12:07 -242.066737 0.388351 LBFGSLineSearch: 161 01:12:09 -242.062854 0.384863 LBFGSLineSearch: 162 01:12:10 -242.063668 0.441692 LBFGSLineSearch: 163 01:12:11 -242.068432 0.343525 LBFGSLineSearch: 164 01:12:12 -242.069251 0.304280 LBFGSLineSearch: 165 01:12:13 -242.069908 0.294871 LBFGSLineSearch: 166 01:12:14 -242.070838 0.306256 LBFGSLineSearch: 167 01:12:15 -242.071436 0.324054 LBFGSLineSearch: 168 01:12:27 -242.071909 0.345062 LBFGSLineSearch: 169 01:12:33 -242.071909 0.345062 LBFGSLineSearch: 170 01:12:36 -242.071909 0.345062 LBFGSLineSearch: 171 01:12:45 -242.071909 0.345062 LBFGSLineSearch: 172 01:12:50 -242.071909 0.345062 LBFGSLineSearch: 173 01:12:53 -242.071909 0.345062 LBFGSLineSearch: 174 01:12:55 -242.071909 0.345063 LBFGSLineSearch: 175 01:12:57 -242.071909 0.345063 LBFGSLineSearch: 176 01:12:59 -242.070888 0.345018 LBFGSLineSearch: 177 01:13:01 -242.071428 0.405010 LBFGSLineSearch: 178 01:13:07 -242.071453 0.405927 LBFGSLineSearch: 179 01:13:09 -242.071453 0.405928 LBFGSLineSearch: 180 01:13:11 -242.071599 0.412326 LBFGSLineSearch: 181 01:13:15 -242.071602 0.412494 LBFGSLineSearch: 182 01:13:18 -242.071602 0.412493 LBFGSLineSearch: 183 01:13:22 -242.071602 0.412493 LBFGSLineSearch: 184 01:13:26 -242.071602 0.412493 LBFGSLineSearch: 185 01:13:30 -242.071602 0.412493 LBFGSLineSearch: 186 01:13:34 -242.071602 0.412493 The minimization failed to converge. See kim-tools.log for more info