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": "A2B8C6D3_mP76_14_2e_8e_6e_3e" }, "stoichiometric-species": { "source-value": [ "C", "H", "N", "O" ] }, "a": { "source-value": 6.9569, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 1.7206083, 2.1102071, 132.882, 0.84992275, 0.92035537, 0.1444291, 0.962181, 0.83008692, 0.043092705, 0.59791889, 0.85539854, 0.15964054, 0.53741868, 0.8141208, 0.026765715, 0.87246185, 0.99939667, 0.27643151, 0.14600579, 0.011827624, 0.2899805, 0.06259851, 0.6627052, 0.07508879, 0.95516801, 0.71520272, 0.14250986, 0.99456703, 0.92288307, 0.93695448, 0.94548202, 0.77819132, 0.90657665, 0.99784869, 0.84304374, 0.96413235, 0.96631745, 0.72515852, 0.077772184, 0.93725933, 0.92209044, 0.086211877, 0.95200989, 0.99344017, 0.23717793, 0.6538394, 0.8532572, 0.1102447, 0.60420545, 0.9491863, 0.3342471, 0.59854607, 0.8560867, 0.29023983, 0.71684794, 0.032622826, 0.33252802, 0.50381398, 0.95948905, 0.37931986 ] }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_141515948663_000" ] ] }, "duplicate_reference_data": [] } ] NOTE: The configuration you provided has a maximum force component 14.388893937909641 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 0.11374984583571418 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 14:22:45 -303.176861 16.887986 LBFGSLineSearch: 1 14:22:48 -307.108435 6.213805 LBFGSLineSearch: 2 14:22:50 -309.158562 5.319246 LBFGSLineSearch: 3 14:22:52 -311.009399 2.510571 LBFGSLineSearch: 4 14:22:55 -311.581687 3.987078 LBFGSLineSearch: 5 14:23:00 -311.754448 9.362535 LBFGSLineSearch: 6 14:23:06 -312.386199 7.566437 LBFGSLineSearch: 7 14:23:13 -313.153302 3.684597 LBFGSLineSearch: 8 14:23:22 -313.577118 4.388465 LBFGSLineSearch: 9 14:23:28 -314.112654 1.914962 LBFGSLineSearch: 10 14:23:37 -315.289018 3.803874 LBFGSLineSearch: 11 14:23:49 -315.871348 3.747853 LBFGSLineSearch: 12 14:24:00 -315.927941 3.684535 LBFGSLineSearch: 13 14:24:07 -316.975874 2.749505 LBFGSLineSearch: 14 14:24:13 -317.386893 2.382419 LBFGSLineSearch: 15 14:24:20 -317.791597 2.641909 LBFGSLineSearch: 16 14:24:24 -317.930952 2.280669 LBFGSLineSearch: 17 14:24:29 -318.038844 1.938176 LBFGSLineSearch: 18 14:24:34 -318.133394 1.526437 LBFGSLineSearch: 19 14:24:40 -318.226937 2.094369 LBFGSLineSearch: 20 14:24:46 -318.345177 1.006355 LBFGSLineSearch: 21 14:24:52 -318.443750 1.130744 LBFGSLineSearch: 22 14:24:58 -318.531675 1.335318 LBFGSLineSearch: 23 14:25:05 -318.703229 1.322158 LBFGSLineSearch: 24 14:25:07 -318.789724 1.319462 LBFGSLineSearch: 25 14:25:09 -318.872778 1.502922 LBFGSLineSearch: 26 14:25:10 -318.962731 0.652425 LBFGSLineSearch: 27 14:25:11 -319.043283 0.673239 LBFGSLineSearch: 28 14:25:12 -319.114155 0.756192 LBFGSLineSearch: 29 14:25:13 -319.186274 1.228693 LBFGSLineSearch: 30 14:25:14 -319.241890 0.644011 LBFGSLineSearch: 31 14:25:15 -319.310421 0.690785 LBFGSLineSearch: 32 14:25:17 -319.391403 0.902940 LBFGSLineSearch: 33 14:25:18 -319.460640 1.227929 LBFGSLineSearch: 34 14:25:19 -319.513282 0.466294 LBFGSLineSearch: 35 14:25:20 -319.538946 0.785718 LBFGSLineSearch: 36 14:25:21 -319.572303 0.524806 LBFGSLineSearch: 37 14:25:22 -319.601053 1.072776 LBFGSLineSearch: 38 14:25:22 -319.631673 0.510886 LBFGSLineSearch: 39 14:25:24 -319.658263 1.203985 LBFGSLineSearch: 40 14:25:25 -319.678322 1.090829 LBFGSLineSearch: 41 14:25:27 -319.698501 0.617025 LBFGSLineSearch: 42 14:25:28 -319.715096 0.518297 LBFGSLineSearch: 43 14:25:29 -319.740842 0.321353 LBFGSLineSearch: 44 14:25:31 -319.765060 1.052946 LBFGSLineSearch: 45 14:25:32 -319.788275 1.128147 LBFGSLineSearch: 46 14:25:32 -319.801451 1.098323 LBFGSLineSearch: 47 14:25:34 -319.827068 0.764547 LBFGSLineSearch: 48 14:25:35 -319.845234 0.875225 LBFGSLineSearch: 49 14:25:36 -319.880469 0.914348 LBFGSLineSearch: 50 14:25:37 -319.916380 1.885055 LBFGSLineSearch: 51 14:25:38 -319.975641 1.328421 LBFGSLineSearch: 52 14:25:39 -320.027319 1.185756 LBFGSLineSearch: 53 14:25:39 -320.081683 3.005856 LBFGSLineSearch: 54 14:25:40 -320.138211 1.473797 LBFGSLineSearch: 55 14:25:41 -320.198082 2.315046 LBFGSLineSearch: 56 14:25:43 -320.290120 1.042911 LBFGSLineSearch: 57 14:25:44 -320.371134 0.974210 LBFGSLineSearch: 58 14:25:44 -320.461830 1.111914 LBFGSLineSearch: 59 14:25:46 -320.513388 0.901555 LBFGSLineSearch: 60 14:25:47 -320.575949 1.087984 LBFGSLineSearch: 61 14:25:47 -320.631634 1.086333 LBFGSLineSearch: 62 14:25:48 -320.674030 2.324706 LBFGSLineSearch: 63 14:25:49 -320.716811 0.568492 LBFGSLineSearch: 64 14:25:50 -320.769522 0.708685 LBFGSLineSearch: 65 14:25:52 -320.822291 1.497212 LBFGSLineSearch: 66 14:25:53 -320.870644 1.299631 LBFGSLineSearch: 67 14:25:54 -320.924390 1.479582 LBFGSLineSearch: 68 14:25:55 -321.004048 1.021304 LBFGSLineSearch: 69 14:25:55 -321.070148 2.203428 LBFGSLineSearch: 70 14:25:57 -321.158731 1.836748 LBFGSLineSearch: 71 14:25:58 -321.259514 1.134490 LBFGSLineSearch: 72 14:25:59 -321.365645 2.100088 LBFGSLineSearch: 73 14:26:00 -321.467077 1.014690 LBFGSLineSearch: 74 14:26:00 -321.532713 1.762308 LBFGSLineSearch: 75 14:26:02 -321.593049 0.945106 LBFGSLineSearch: 76 14:26:03 -321.665912 1.886190 LBFGSLineSearch: 77 14:26:04 -321.754898 1.661744 LBFGSLineSearch: 78 14:26:05 -321.805755 1.487015 LBFGSLineSearch: 79 14:26:06 -321.900142 1.297828 LBFGSLineSearch: 80 14:26:07 -321.991173 2.303376 LBFGSLineSearch: 81 14:26:08 -322.027163 1.976229 LBFGSLineSearch: 82 14:26:10 -322.080069 1.404467 LBFGSLineSearch: 83 14:26:12 -322.149658 1.368593 LBFGSLineSearch: 84 14:26:13 -322.189603 1.035493 LBFGSLineSearch: 85 14:26:14 -322.369889 1.543600 LBFGSLineSearch: 86 14:26:15 -322.462582 1.321111 LBFGSLineSearch: 87 14:26:16 -322.586260 1.650679 LBFGSLineSearch: 88 14:26:17 -322.719532 1.985637 LBFGSLineSearch: 89 14:26:18 -322.798639 3.008628 LBFGSLineSearch: 90 14:26:19 -322.875411 1.174243 LBFGSLineSearch: 91 14:26:21 -323.064120 1.746367 LBFGSLineSearch: 92 14:26:22 -323.169714 2.385600 LBFGSLineSearch: 93 14:26:24 -323.282433 3.596438 LBFGSLineSearch: 94 14:26:25 -323.544718 3.632016 LBFGSLineSearch: 95 14:26:27 -323.828648 5.610449 LBFGSLineSearch: 96 14:26:28 -324.046079 4.630067 LBFGSLineSearch: 97 14:26:29 -324.412365 4.315077 LBFGSLineSearch: 98 14:26:31 -324.794456 4.435414 LBFGSLineSearch: 99 14:26:32 -325.326799 3.487155 LBFGSLineSearch: 100 14:26:33 -325.551352 2.586469 LBFGSLineSearch: 101 14:26:34 -325.714557 2.194654 LBFGSLineSearch: 102 14:26:35 -325.871484 2.142095 LBFGSLineSearch: 103 14:26:36 -325.992824 1.759591 LBFGSLineSearch: 104 14:26:37 -326.112653 1.435613 LBFGSLineSearch: 105 14:26:37 -326.185310 2.216047 LBFGSLineSearch: 106 14:26:39 -326.235173 1.465934 LBFGSLineSearch: 107 14:26:40 -326.267459 1.630557 LBFGSLineSearch: 108 14:26:41 -326.312743 1.640968 LBFGSLineSearch: 109 14:26:42 -326.338265 1.424919 LBFGSLineSearch: 110 14:26:43 -326.373149 1.350431 LBFGSLineSearch: 111 14:26:44 -326.383668 1.193224 LBFGSLineSearch: 112 14:26:45 -326.405023 1.200827 LBFGSLineSearch: 113 14:26:47 -326.415158 1.312072 LBFGSLineSearch: 114 14:26:49 -326.445935 0.866005 LBFGSLineSearch: 115 14:26:50 -326.496747 0.995594 LBFGSLineSearch: 116 14:26:51 -326.523937 0.529199 LBFGSLineSearch: 117 14:26:52 -326.543484 0.554463 LBFGSLineSearch: 118 14:26:53 -326.558131 0.446983 LBFGSLineSearch: 119 14:26:54 -326.581798 0.328525 LBFGSLineSearch: 120 14:26:54 -326.609915 0.436910 LBFGSLineSearch: 121 14:26:55 -326.643303 0.505122 LBFGSLineSearch: 122 14:26:56 -326.668388 0.504257 LBFGSLineSearch: 123 14:26:57 -326.697512 0.299112 LBFGSLineSearch: 124 14:26:58 -326.717334 0.334102 LBFGSLineSearch: 125 14:27:00 -326.742192 0.294812 LBFGSLineSearch: 126 14:27:02 -326.785749 1.207558 LBFGSLineSearch: 127 14:27:03 -326.811473 0.592588 LBFGSLineSearch: 128 14:27:04 -326.843374 0.395026 LBFGSLineSearch: 129 14:27:04 -326.881001 0.383177 LBFGSLineSearch: 130 14:27:06 -326.891688 0.373678 LBFGSLineSearch: 131 14:27:07 -326.910991 0.433872 LBFGSLineSearch: 132 14:27:07 -326.923264 0.547936 LBFGSLineSearch: 133 14:27:08 -326.938527 0.667054 LBFGSLineSearch: 134 14:27:09 -326.951863 0.601453 LBFGSLineSearch: 135 14:27:11 -326.964040 0.481048 LBFGSLineSearch: 136 14:27:12 -326.990099 0.401604 LBFGSLineSearch: 137 14:27:14 -327.006805 0.641260 LBFGSLineSearch: 138 14:27:15 -327.026663 0.290166 LBFGSLineSearch: 139 14:27:17 -327.042687 1.601520 LBFGSLineSearch: 140 14:27:18 -327.063533 0.551928 LBFGSLineSearch: 141 14:27:19 -327.080547 0.507368 LBFGSLineSearch: 142 14:27:20 -327.093959 0.471002 LBFGSLineSearch: 143 14:27:21 -327.111061 0.633283 LBFGSLineSearch: 144 14:27:22 -327.131788 0.365459 LBFGSLineSearch: 145 14:27:23 -327.142116 0.333577 LBFGSLineSearch: 146 14:27:24 -327.151068 0.242663 LBFGSLineSearch: 147 14:27:26 -327.167704 0.503162 LBFGSLineSearch: 148 14:27:27 -327.179188 0.344718 LBFGSLineSearch: 149 14:27:28 -327.197152 0.350491 LBFGSLineSearch: 150 14:27:30 -327.211959 0.518698 LBFGSLineSearch: 151 14:27:32 -327.238951 0.376469 LBFGSLineSearch: 152 14:27:33 -327.268940 0.310459 LBFGSLineSearch: 153 14:27:35 -327.281940 0.519880 LBFGSLineSearch: 154 14:27:36 -327.319385 0.654832 LBFGSLineSearch: 155 14:27:38 -327.379960 0.924974 LBFGSLineSearch: 156 14:27:39 -327.413238 0.498867 LBFGSLineSearch: 157 14:27:52 -327.443008 0.494795 LBFGSLineSearch: 158 14:27:59 -327.447318 0.540410 LBFGSLineSearch: 159 14:27:59 -327.480752 0.533372 LBFGSLineSearch: 160 14:28:00 -327.516693 0.398494 LBFGSLineSearch: 161 14:28:01 -327.536483 0.947154 LBFGSLineSearch: 162 14:28:02 -327.547518 0.724810 LBFGSLineSearch: 163 14:28:03 -327.569562 0.535131 LBFGSLineSearch: 164 14:28:04 -327.587325 0.475192 LBFGSLineSearch: 165 14:28:06 -327.606950 0.518366 LBFGSLineSearch: 166 14:28:07 -327.655225 1.313511 LBFGSLineSearch: 167 14:28:08 -327.735112 0.743845 LBFGSLineSearch: 168 14:28:10 -327.802319 0.580127 LBFGSLineSearch: 169 14:28:11 -327.836422 0.338338 LBFGSLineSearch: 170 14:28:12 -327.866481 0.474270 LBFGSLineSearch: 171 14:28:13 -327.895222 0.522605 LBFGSLineSearch: 172 14:28:15 -327.901646 0.300884 LBFGSLineSearch: 173 14:28:16 -327.927043 0.613542 LBFGSLineSearch: 174 14:28:17 -327.936963 0.490062 LBFGSLineSearch: 175 14:28:20 -327.965235 0.754071 LBFGSLineSearch: 176 14:28:24 -327.977786 0.601188 LBFGSLineSearch: 177 14:28:27 -328.002561 0.655411 LBFGSLineSearch: 178 14:28:30 -328.028008 0.216188 LBFGSLineSearch: 179 14:28:32 -328.040923 0.555330 LBFGSLineSearch: 180 14:28:35 -328.057157 0.773768 LBFGSLineSearch: 181 14:28:37 -328.082432 0.425703 LBFGSLineSearch: 182 14:28:38 -328.088841 0.366259 LBFGSLineSearch: 183 14:28:39 -328.103661 0.481444 LBFGSLineSearch: 184 14:28:41 -328.117749 0.403263 LBFGSLineSearch: 185 14:28:43 -328.135721 1.042924 LBFGSLineSearch: 186 14:28:44 -328.162427 0.569915 LBFGSLineSearch: 187 14:28:46 -328.175339 0.301970 LBFGSLineSearch: 188 14:28:48 -328.190855 0.363303 LBFGSLineSearch: 189 14:28:49 -328.196829 0.436190 LBFGSLineSearch: 190 14:28:50 -328.214499 0.365538 LBFGSLineSearch: 191 14:28:52 -328.228903 0.427821 LBFGSLineSearch: 192 14:28:54 -328.236384 0.344137 LBFGSLineSearch: 193 14:28:56 -328.243038 0.532502 LBFGSLineSearch: 194 14:28:59 -328.247050 0.322280 LBFGSLineSearch: 195 14:29:00 -328.252740 0.294530 LBFGSLineSearch: 196 14:29:02 -328.262094 0.319332 LBFGSLineSearch: 197 14:29:04 -328.268670 0.447371 LBFGSLineSearch: 198 14:29:23 -328.270984 0.465609 LBFGSLineSearch: 199 14:29:36 -328.270984 0.465595 LBFGSLineSearch: 200 14:29:40 -328.276039 0.281565 The minimization failed to converge. See kim-tools.log for more info