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": "A2B2C2D_oP28_62_2c_2c_2c_c" }, "stoichiometric-species": { "source-value": [ "C", "H", "N", "O" ] }, "a": { "source-value": 8.498, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 0.69088021, 0.84652859, 0.23824088, 0.40103041, 0.12707497, 0.55921041, 0.42311463, 0.58621989, 0.47690476, 0.34984254, 0.38922867, 0.44908152, 0.029477738, 0.67275155, 0.18283483, 0.24090239 ] }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_245273803065_000" ] ] }, "duplicate_reference_data": [] } ] NOTE: The configuration you provided has a maximum force component 26.21351615274396 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 0.009231321333512158 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 13:42:35 -134.360440 27.899217 LBFGSLineSearch: 1 13:42:37 -142.016726 13.362483 LBFGSLineSearch: 2 13:42:38 -142.520597 11.583456 LBFGSLineSearch: 3 13:42:38 -143.780368 7.283447 LBFGSLineSearch: 4 13:42:39 -144.116452 3.707770 LBFGSLineSearch: 5 13:42:40 -144.951477 3.643724 LBFGSLineSearch: 6 13:42:41 -145.420651 3.968579 LBFGSLineSearch: 7 13:42:42 -146.169807 2.616819 LBFGSLineSearch: 8 13:42:44 -146.369958 3.851191 LBFGSLineSearch: 9 13:42:44 -146.608123 1.556571 LBFGSLineSearch: 10 13:42:44 -146.756030 0.826554 LBFGSLineSearch: 11 13:42:46 -146.790607 1.366026 LBFGSLineSearch: 12 13:42:47 -146.899272 0.645789 LBFGSLineSearch: 13 13:42:47 -146.946910 0.448975 LBFGSLineSearch: 14 13:42:47 -147.006729 1.305011 LBFGSLineSearch: 15 13:42:48 -147.031641 0.807500 LBFGSLineSearch: 16 13:42:49 -147.052220 0.743735 LBFGSLineSearch: 17 13:42:49 -147.061074 0.445209 LBFGSLineSearch: 18 13:42:51 -147.072433 0.619106 LBFGSLineSearch: 19 13:42:52 -147.091874 0.679151 LBFGSLineSearch: 20 13:42:53 -147.127335 0.252784 LBFGSLineSearch: 21 13:42:54 -147.160752 0.856020 LBFGSLineSearch: 22 13:42:55 -147.217380 1.804808 LBFGSLineSearch: 23 13:42:56 -147.309596 0.706074 LBFGSLineSearch: 24 13:42:57 -147.341585 0.802266 LBFGSLineSearch: 25 13:42:57 -147.356136 0.360161 LBFGSLineSearch: 26 13:42:58 -147.366028 0.322229 LBFGSLineSearch: 27 13:42:59 -147.377132 0.244023 LBFGSLineSearch: 28 13:43:00 -147.397985 1.499846 LBFGSLineSearch: 29 13:43:01 -147.439216 1.264376 LBFGSLineSearch: 30 13:43:02 -147.464306 0.824496 LBFGSLineSearch: 31 13:43:03 -147.473716 0.252228 LBFGSLineSearch: 32 13:43:04 -147.476253 0.237722 LBFGSLineSearch: 33 13:43:04 -147.478373 0.171752 LBFGSLineSearch: 34 13:43:05 -147.484952 0.591812 LBFGSLineSearch: 35 13:43:05 -147.498134 0.477223 LBFGSLineSearch: 36 13:43:06 -147.499938 0.071459 LBFGSLineSearch: 37 13:43:07 -147.500756 0.247154 LBFGSLineSearch: 38 13:43:08 -147.502799 0.389675 LBFGSLineSearch: 39 13:43:11 -147.505030 0.111516 LBFGSLineSearch: 40 13:43:12 -147.507399 0.235228 LBFGSLineSearch: 41 13:43:13 -147.508210 0.154748 LBFGSLineSearch: 42 13:43:18 -147.508400 0.128956 LBFGSLineSearch: 43 13:43:19 -147.509610 0.512825 LBFGSLineSearch: 44 13:43:27 -147.513269 0.250352 LBFGSLineSearch: 45 13:43:31 -147.513270 0.250327 LBFGSLineSearch: 46 13:43:31 -147.536873 0.571828 LBFGSLineSearch: 47 13:43:31 -147.556678 0.562195 LBFGSLineSearch: 48 13:43:31 -147.564591 0.336752 LBFGSLineSearch: 49 13:43:32 -147.566303 0.267703 LBFGSLineSearch: 50 13:43:32 -147.567102 0.269809 LBFGSLineSearch: 51 13:43:32 -147.567505 0.225194 LBFGSLineSearch: 52 13:43:33 -147.579173 0.322492 LBFGSLineSearch: 53 13:43:34 -147.598678 0.379487 LBFGSLineSearch: 54 13:43:34 -147.621698 1.514128 LBFGSLineSearch: 55 13:43:35 -147.637405 1.694260 LBFGSLineSearch: 56 13:43:36 -147.651963 1.360203 LBFGSLineSearch: 57 13:43:36 -147.665256 1.146550 LBFGSLineSearch: 58 13:43:37 -147.670048 0.473999 LBFGSLineSearch: 59 13:43:41 -147.670187 0.464084 LBFGSLineSearch: 60 13:43:44 -147.670187 0.464084 LBFGSLineSearch: 61 13:43:46 -147.670187 0.464084 LBFGSLineSearch: 62 13:43:50 -147.670187 0.464084 LBFGSLineSearch: 63 13:43:54 -147.670187 0.544149 LBFGSLineSearch: 64 13:43:54 -147.671931 0.204241 LBFGSLineSearch: 65 13:43:54 -147.672572 0.164099 LBFGSLineSearch: 66 13:43:55 -147.672585 0.166182 LBFGSLineSearch: 67 13:43:56 -147.673468 0.298186 LBFGSLineSearch: 68 13:43:57 -147.676012 0.732797 LBFGSLineSearch: 69 13:43:57 -147.695542 1.153434 LBFGSLineSearch: 70 13:43:58 -147.698714 1.061290 LBFGSLineSearch: 71 13:43:58 -147.718129 0.991383 LBFGSLineSearch: 72 13:43:59 -147.726507 0.920432 LBFGSLineSearch: 73 13:43:59 -147.733871 0.581155 LBFGSLineSearch: 74 13:43:59 -147.737849 0.247307 LBFGSLineSearch: 75 13:44:00 -147.738518 0.223860 LBFGSLineSearch: 76 13:44:00 -147.739029 0.250221 LBFGSLineSearch: 77 13:44:03 -147.739044 0.250573 LBFGSLineSearch: 78 13:44:07 -147.739044 0.250573 LBFGSLineSearch: 79 13:44:08 -147.739044 0.250573 LBFGSLineSearch: 80 13:44:10 -147.739044 0.250573 LBFGSLineSearch: 81 13:44:13 -147.739044 0.250573 LBFGSLineSearch: 82 13:44:14 -147.739044 0.250573 LBFGSLineSearch: 83 13:44:15 -147.739044 0.250573 LBFGSLineSearch: 84 13:44:16 -147.739044 0.250573 LBFGSLineSearch: 85 13:44:17 -147.739044 0.250573 LBFGSLineSearch: 86 13:44:18 -147.739044 0.250573 LBFGSLineSearch: 87 13:44:19 -147.739044 0.250573 LBFGSLineSearch: 88 13:44:20 -147.739044 0.250573 LBFGSLineSearch: 89 13:44:21 -147.739044 0.250573 The minimization failed to converge. See kim-tools.log for more info