element(s): ['H', 'O'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5377', '1.0609542', '0.39584858', '0.98730823', '0.33930339', '0.19686944', '0.11559022', '0.15477442', '0.28634219', '0.29944526', '0.36090424', '0.1075694', '0.1124648', '0.30762733', '0.2743784'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.98730823 0.33930339 0.19686944] [0.11559022 0.15477442 0.28634219] [0.29944526 0.36090424 0.1075694 ] [0.39584858 0.39584858 0. ] [0.1124648 0.30762733 0.2743784 ]] spacegroup = 92 cell = [[6.5377, 0, 0], [0, 6.5377, 0], [0, 0, 6.9362]] ========================================= Step Time Energy fmax BFGS: 0 17:19:38 -125.603853 1.088229 BFGS: 1 17:19:39 -125.841925 0.491894 BFGS: 2 17:19:39 -126.012166 0.441802 BFGS: 3 17:19:40 -126.096044 0.368170 BFGS: 4 17:19:40 -126.166733 0.265944 BFGS: 5 17:19:40 -126.190867 0.221772 BFGS: 6 17:19:41 -126.221396 0.254995 BFGS: 7 17:19:42 -126.258059 0.284174 BFGS: 8 17:19:43 -126.316388 0.384237 BFGS: 9 17:19:43 -126.387076 0.356253 BFGS: 10 17:19:44 -126.446889 0.300724 BFGS: 11 17:19:45 -126.489501 0.267551 BFGS: 12 17:19:46 -126.519791 0.250596 BFGS: 13 17:19:46 -126.543537 0.250636 BFGS: 14 17:19:47 -126.565611 0.261451 BFGS: 15 17:19:47 -126.589700 0.276899 BFGS: 16 17:19:48 -126.617485 0.293066 BFGS: 17 17:19:48 -126.651554 0.305819 BFGS: 18 17:19:48 -126.692599 0.313372 BFGS: 19 17:19:49 -126.741401 0.311629 BFGS: 20 17:19:49 -126.798449 0.295324 BFGS: 21 17:19:50 -126.863495 0.261703 BFGS: 22 17:19:50 -126.934438 0.233803 BFGS: 23 17:19:51 -127.005513 0.260152 BFGS: 24 17:19:51 -127.066106 0.319649 BFGS: 25 17:19:52 -127.106681 0.358409 BFGS: 26 17:19:52 -127.138490 0.298874 BFGS: 27 17:19:53 -127.184513 0.174375 BFGS: 28 17:19:53 -127.199801 0.190152 BFGS: 29 17:19:54 -127.213578 0.205519 BFGS: 30 17:19:55 -127.231296 0.213438 BFGS: 31 17:19:55 -127.255428 0.235690 BFGS: 32 17:19:55 -127.286114 0.249954 BFGS: 33 17:19:56 -127.325082 0.270361 BFGS: 34 17:19:56 -127.372610 0.285582 BFGS: 35 17:19:56 -127.427726 0.291666 BFGS: 36 17:19:57 -127.490112 0.279326 BFGS: 37 17:19:57 -127.556433 0.242975 BFGS: 38 17:19:58 -127.610000 0.230905 BFGS: 39 17:19:58 -127.645619 0.368444 BFGS: 40 17:19:59 -127.670172 0.311283 BFGS: 41 17:20:00 -127.696143 0.134260 BFGS: 42 17:20:01 -127.704970 0.126337 BFGS: 43 17:20:02 -127.711270 0.084119 BFGS: 44 17:20:02 -127.715771 0.111707 BFGS: 45 17:20:02 -127.719604 0.083824 BFGS: 46 17:20:02 -127.725491 0.102781 BFGS: 47 17:20:03 -127.735226 0.144393 BFGS: 48 17:20:03 -127.748046 0.176231 BFGS: 49 17:20:04 -127.761341 0.164801 BFGS: 50 17:20:04 -127.769879 0.093252 BFGS: 51 17:20:05 -127.772398 0.040886 BFGS: 52 17:20:05 -127.773725 0.045028 BFGS: 53 17:20:05 -127.774456 0.036864 BFGS: 54 17:20:06 -127.774921 0.035602 BFGS: 55 17:20:06 -127.775698 0.038227 BFGS: 56 17:20:07 -127.777420 0.060116 BFGS: 57 17:20:07 -127.780866 0.077414 BFGS: 58 17:20:07 -127.785238 0.067366 BFGS: 59 17:20:08 -127.789441 0.055254 BFGS: 60 17:20:08 -127.793028 0.044465 BFGS: 61 17:20:09 -127.794608 0.045856 BFGS: 62 17:20:09 -127.795863 0.037084 BFGS: 63 17:20:10 -127.796346 0.019778 BFGS: 64 17:20:10 -127.796543 0.018778 BFGS: 65 17:20:11 -127.796646 0.017985 BFGS: 66 17:20:12 -127.796818 0.021604 BFGS: 67 17:20:12 -127.797213 0.032907 BFGS: 68 17:20:13 -127.798101 0.047724 BFGS: 69 17:20:13 -127.799649 0.055432 BFGS: 70 17:20:14 -127.801374 0.047542 BFGS: 71 17:20:14 -127.802405 0.023113 BFGS: 72 17:20:15 -127.802714 0.017701 BFGS: 73 17:20:16 -127.802997 0.021040 BFGS: 74 17:20:16 -127.803566 0.025417 BFGS: 75 17:20:17 -127.804636 0.029100 BFGS: 76 17:20:18 -127.806156 0.029795 BFGS: 77 17:20:18 -127.807192 0.021224 BFGS: 78 17:20:19 -127.807536 0.013818 BFGS: 79 17:20:19 -127.807607 0.014327 BFGS: 80 17:20:20 -127.807684 0.014514 BFGS: 81 17:20:21 -127.807900 0.015006 BFGS: 82 17:20:21 -127.808481 0.024644 BFGS: 83 17:20:22 -127.810004 0.042501 BFGS: 84 17:20:22 -127.811648 0.052899 BFGS: 85 17:20:23 -127.813468 0.059004 BFGS: 86 17:20:23 -127.815414 0.062622 BFGS: 87 17:20:23 -127.817438 0.064418 BFGS: 88 17:20:24 -127.819492 0.064844 BFGS: 89 17:20:24 -127.821538 0.064173 BFGS: 90 17:20:25 -127.823541 0.062616 BFGS: 91 17:20:25 -127.825469 0.060319 BFGS: 92 17:20:25 -127.827296 0.057391 BFGS: 93 17:20:26 -127.829002 0.053908 BFGS: 94 17:20:26 -127.830566 0.049928 BFGS: 95 17:20:26 -127.831971 0.045495 BFGS: 96 17:20:26 -127.833203 0.040660 BFGS: 97 17:20:27 -127.834249 0.035493 BFGS: 98 17:20:27 -127.835097 0.030141 BFGS: 99 17:20:27 -127.835742 0.024944 BFGS: 100 17:20:28 -127.836184 0.020817 BFGS: 101 17:20:28 -127.836461 0.019905 BFGS: 102 17:20:29 -127.836639 0.021146 BFGS: 103 17:20:29 -127.837429 0.030697 BFGS: 104 17:20:30 -127.838609 0.049337 BFGS: 105 17:20:30 -127.840065 0.050861 BFGS: 106 17:20:31 -127.842198 0.094667 BFGS: 107 17:20:31 -127.843829 0.074250 BFGS: 108 17:20:32 -127.845937 0.074252 BFGS: 109 17:20:32 -127.847936 0.058605 BFGS: 110 17:20:33 -127.849477 0.038696 BFGS: 111 17:20:33 -127.850213 0.014899 BFGS: 112 17:20:34 -127.850365 0.012771 BFGS: 113 17:20:34 -127.850401 0.012887 BFGS: 114 17:20:35 -127.850419 0.012968 BFGS: 115 17:20:35 -127.850441 0.012621 BFGS: 116 17:20:36 -127.850476 0.012548 BFGS: 117 17:20:36 -127.850511 0.012368 BFGS: 118 17:20:36 -127.850545 0.012462 BFGS: 119 17:20:37 -127.850595 0.012533 BFGS: 120 17:20:37 -127.850701 0.012703 BFGS: 121 17:20:37 -127.850953 0.012887 BFGS: 122 17:20:38 -127.851582 0.013099 BFGS: 123 17:20:38 -127.852394 0.015138 BFGS: 124 17:20:39 -127.853236 0.017280 BFGS: 125 17:20:39 -127.854098 0.018783 BFGS: 126 17:20:39 -127.854980 0.019895 BFGS: 127 17:20:40 -127.855875 0.020748 BFGS: 128 17:20:40 -127.856780 0.021409 BFGS: 129 17:20:41 -127.857692 0.021924 BFGS: 130 17:20:41 -127.858608 0.022322 BFGS: 131 17:20:41 -127.859527 0.022623 BFGS: 132 17:20:42 -127.860447 0.022845 BFGS: 133 17:20:42 -127.861365 0.022999 BFGS: 134 17:20:43 -127.862282 0.023097 BFGS: 135 17:20:43 -127.863195 0.023147 BFGS: 136 17:20:43 -127.864103 0.023157 BFGS: 137 17:20:44 -127.865007 0.023132 BFGS: 138 17:20:44 -127.865905 0.023079 BFGS: 139 17:20:45 -127.866796 0.023001 BFGS: 140 17:20:45 -127.867681 0.022903 BFGS: 141 17:20:45 -127.868558 0.022788 BFGS: 142 17:20:46 -127.869427 0.022659 BFGS: 143 17:20:46 -127.870288 0.022518 BFGS: 144 17:20:46 -127.871142 0.022367 BFGS: 145 17:20:47 -127.871987 0.022208 BFGS: 146 17:20:47 -127.872824 0.022042 BFGS: 147 17:20:47 -127.873653 0.021871 BFGS: 148 17:20:48 -127.874473 0.021695 BFGS: 149 17:20:48 -127.875284 0.021515 BFGS: 150 17:20:49 -127.876087 0.021331 BFGS: 151 17:20:49 -127.876881 0.021145 BFGS: 152 17:20:49 -127.877666 0.020956 BFGS: 153 17:20:50 -127.878443 0.020766 BFGS: 154 17:20:50 -127.879210 0.020574 BFGS: 155 17:20:51 -127.879969 0.020380 BFGS: 156 17:20:51 -127.880719 0.020185 BFGS: 157 17:20:51 -127.881461 0.019988 BFGS: 158 17:20:52 -127.882194 0.019790 BFGS: 159 17:20:52 -127.882918 0.019591 BFGS: 160 17:20:53 -127.883633 0.019391 BFGS: 161 17:20:53 -127.884339 0.019190 BFGS: 162 17:20:54 -127.885037 0.018987 BFGS: 163 17:20:54 -127.885726 0.018783 BFGS: 164 17:20:55 -127.886405 0.018578 BFGS: 165 17:20:55 -127.887088 0.018483 BFGS: 166 17:20:55 -127.887741 0.018206 BFGS: 167 17:20:56 -127.888395 0.017966 BFGS: 168 17:20:56 -127.889036 0.017740 BFGS: 169 17:20:56 -127.889670 0.017521 BFGS: 170 17:20:57 -127.890294 0.017305 BFGS: 171 17:20:57 -127.890909 0.017092 BFGS: 172 17:20:57 -127.891516 0.016879 BFGS: 173 17:20:58 -127.892113 0.016666 BFGS: 174 17:20:58 -127.892701 0.016452 BFGS: 175 17:20:58 -127.893281 0.016239 BFGS: 176 17:20:59 -127.893851 0.016023 BFGS: 177 17:20:59 -127.894412 0.015808 BFGS: 178 17:20:59 -127.894965 0.015591 BFGS: 179 17:21:00 -127.895508 0.015373 BFGS: 180 17:21:00 -127.896042 0.015153 BFGS: 181 17:21:00 -127.896568 0.014932 BFGS: 182 17:21:01 -127.897084 0.014709 BFGS: 183 17:21:01 -127.897592 0.014484 BFGS: 184 17:21:01 -127.898090 0.014257 BFGS: 185 17:21:02 -127.898579 0.014027 BFGS: 186 17:21:02 -127.899059 0.013794 BFGS: 187 17:21:03 -127.899530 0.013558 BFGS: 188 17:21:03 -127.899992 0.013318 BFGS: 189 17:21:03 -127.900444 0.013075 BFGS: 190 17:21:04 -127.900886 0.012827 BFGS: 191 17:21:04 -127.901319 0.012575 BFGS: 192 17:21:05 -127.901742 0.012318 BFGS: 193 17:21:05 -127.902156 0.012055 BFGS: 194 17:21:06 -127.902558 0.011786 BFGS: 195 17:21:06 -127.902951 0.011511 BFGS: 196 17:21:07 -127.903333 0.011230 BFGS: 197 17:21:07 -127.903704 0.010942 BFGS: 198 17:21:08 -127.904064 0.010646 BFGS: 199 17:21:08 -127.904412 0.010342 BFGS: 200 17:21:09 -127.904749 0.010030 BFGS: 201 17:21:09 -127.905075 0.009709 BFGS: 202 17:21:10 -127.905388 0.009379 BFGS: 203 17:21:10 -127.905688 0.009041 BFGS: 204 17:21:11 -127.905976 0.008692 BFGS: 205 17:21:11 -127.906250 0.008333 BFGS: 206 17:21:12 -127.906511 0.007965 BFGS: 207 17:21:12 -127.906757 0.007585 BFGS: 208 17:21:13 -127.906991 0.007206 BFGS: 209 17:21:13 -127.907209 0.006784 BFGS: 210 17:21:13 -127.907414 0.006398 BFGS: 211 17:21:14 -127.907602 0.005917 BFGS: 212 17:21:14 -127.907778 0.005563 BFGS: 213 17:21:15 -127.907932 0.004970 BFGS: 214 17:21:15 -127.908079 0.004729 BFGS: 215 17:21:15 -127.908198 0.003920 BFGS: 216 17:21:16 -127.908314 0.003868 BFGS: 217 17:21:16 -127.908398 0.002914 BFGS: 218 17:21:16 -127.908477 0.002750 BFGS: 219 17:21:17 -127.908528 0.001903 BFGS: 220 17:21:17 -127.908567 0.001518 BFGS: 221 17:21:18 -127.908582 0.000659 BFGS: 222 17:21:18 -127.908582 0.000859 BFGS: 223 17:21:18 -127.908582 0.000301 BFGS: 224 17:21:18 -127.908582 0.000067 BFGS: 225 17:21:19 -127.908583 0.000165 BFGS: 226 17:21:19 -127.908582 0.000070 BFGS: 227 17:21:20 -127.908582 0.000028 BFGS: 228 17:21:20 -127.908582 0.000012 BFGS: 229 17:21:21 -127.908582 0.000006 BFGS: 230 17:21:21 -127.908582 0.000002 BFGS: 231 17:21:21 -127.908582 0.000002 BFGS: 232 17:21:22 -127.908582 0.000000 BFGS: 233 17:21:22 -127.908582 0.000000 BFGS: 234 17:21:23 -127.908582 0.000000 BFGS: 235 17:21:23 -127.908582 0.000000 BFGS: 236 17:21:23 -127.908582 0.000000 BFGS: 237 17:21:24 -127.908582 0.000000 Minimization converged after 237 steps. Maximum force component: 6.921483995144853e-09 eV/Angstrom Maximum stress component: 9.689755888767708e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.82998778e-01 3.14216891e-01 2.48476926e-01] [1.70012216e-02 6.85783109e-01 7.48476926e-01] [1.85783109e-01 4.82998778e-01 4.98476926e-01] [8.14216891e-01 5.17001222e-01 9.98476926e-01] [5.17001222e-01 8.14216891e-01 1.52307439e-03] [4.82998778e-01 1.85783109e-01 5.01523074e-01] [3.14216891e-01 9.82998778e-01 7.51523074e-01] [6.85783109e-01 1.70012216e-02 2.51523074e-01] [1.02710650e-01 1.53963440e-01 3.11133333e-01] [8.97289350e-01 8.46036560e-01 8.11133333e-01] [3.46036560e-01 6.02710650e-01 5.61133333e-01] [6.53963440e-01 3.97289350e-01 6.11333326e-02] [3.97289350e-01 6.53963440e-01 9.38866667e-01] [6.02710650e-01 3.46036560e-01 4.38866667e-01] [1.53963440e-01 1.02710650e-01 6.88866667e-01] [8.46036560e-01 8.97289350e-01 1.88866667e-01] [3.00787169e-01 3.58578859e-01 1.09274466e-01] [6.99212831e-01 6.41421141e-01 6.09274466e-01] [1.41421141e-01 8.00787169e-01 3.59274466e-01] [8.58578859e-01 1.99212831e-01 8.59274466e-01] [1.99212831e-01 8.58578859e-01 1.40725534e-01] [8.00787169e-01 1.41421141e-01 6.40725534e-01] [3.58578859e-01 3.00787169e-01 8.90725534e-01] [6.41421141e-01 6.99212831e-01 3.90725534e-01] [3.81685939e-01 3.81685939e-01 3.63554258e-33] [6.18314061e-01 6.18314061e-01 5.00000000e-01] [1.18314061e-01 8.81685939e-01 2.50000000e-01] [8.81685939e-01 1.18314061e-01 7.50000000e-01] [9.31363982e-02 2.79950383e-01 3.08340529e-01] [9.06863602e-01 7.20049617e-01 8.08340529e-01] [2.20049617e-01 5.93136398e-01 5.58340529e-01] [7.79950383e-01 4.06863602e-01 5.83405289e-02] [4.06863602e-01 7.79950383e-01 9.41659471e-01] [5.93136398e-01 2.20049617e-01 4.41659471e-01] [2.79950383e-01 9.31363982e-02 6.91659471e-01] [7.20049617e-01 9.06863602e-01 1.91659471e-01]] cellpar = Cell([[7.6639860808274705, 2.64225964816377e-36, 1.112399736116766e-38], [-4.3383207134524e-36, 7.663986080827471, 3.963952607552309e-18], [-5.831309334075909e-38, 5.171362041934806e-18, 6.621879339646027]]) forces = [[-8.64700351e-10 3.56585819e-10 -4.19244131e-10] [ 8.64700351e-10 -3.56585819e-10 -4.19244131e-10] [-3.56585819e-10 -8.64700351e-10 -4.19244131e-10] [ 3.56585819e-10 8.64700351e-10 -4.19244131e-10] [ 8.64700351e-10 3.56585819e-10 4.19244131e-10] [-8.64700351e-10 -3.56585819e-10 4.19244131e-10] [ 3.56585819e-10 -8.64700351e-10 4.19244131e-10] [-3.56585819e-10 8.64700351e-10 4.19244131e-10] [-5.02639254e-10 1.37497876e-09 7.53884315e-10] [ 5.02639254e-10 -1.37497876e-09 7.53884315e-10] [-1.37497876e-09 -5.02639254e-10 7.53884315e-10] [ 1.37497876e-09 5.02639254e-10 7.53884315e-10] [ 5.02639254e-10 1.37497876e-09 -7.53884315e-10] [-5.02639254e-10 -1.37497876e-09 -7.53884315e-10] [ 1.37497876e-09 -5.02639254e-10 -7.53884315e-10] [-1.37497876e-09 5.02639254e-10 -7.53884315e-10] [-3.60168513e-09 -6.27979747e-10 6.92148400e-09] [ 3.60168513e-09 6.27979747e-10 6.92148400e-09] [ 6.27979747e-10 -3.60168513e-09 6.92148400e-09] [-6.27979747e-10 3.60168513e-09 6.92148400e-09] [ 3.60168513e-09 -6.27979747e-10 -6.92148400e-09] [-3.60168513e-09 6.27979747e-10 -6.92148400e-09] [-6.27979747e-10 -3.60168513e-09 -6.92148400e-09] [ 6.27979747e-10 3.60168513e-09 -6.92148400e-09] [ 4.23422433e-09 4.23422433e-09 2.18479388e-27] [-4.23422433e-09 -4.23422433e-09 -2.19524137e-27] [-4.23422433e-09 4.23422433e-09 2.18414091e-27] [ 4.23422433e-09 -4.23422433e-09 -2.19328246e-27] [-9.05613187e-11 -2.57725961e-11 7.53397718e-10] [ 9.05613187e-11 2.57725961e-11 7.53397718e-10] [ 2.57725961e-11 -9.05613187e-11 7.53397718e-10] [-2.57725961e-11 9.05613187e-11 7.53397718e-10] [ 9.05613187e-11 -2.57725961e-11 -7.53397718e-10] [-9.05613187e-11 2.57725961e-11 -7.53397718e-10] [-2.57725961e-11 -9.05613187e-11 -7.53397718e-10] [ 2.57725961e-11 9.05613187e-11 -7.53397718e-10]] stress = [-4.33681522e-11 -4.33681522e-11 -9.68975589e-11 -6.93899988e-29 2.55111277e-49 -4.81399941e-63] energy per atom = -3.517322306907273 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0