element(s): ['H', 'O'] AFLOW prototype label: A2B_mP12_4_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4047', '1.6143665', '0.97441369', '61.8402', '0.32550204', '0.96273838', '0.87334756', '0.073718017', '0.24232287', '0.85631657', '0.532338', '0.26726333', '0.31251939', '0.4368971', '0.25895321', '0.85498429', '0.31521191', '0.19174281', '0.7405473', '0.660582', '0.3269794', '0.07240481'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.12665244 0.96273838 0.32550204] [0.14368343 0.24232287 0.07371802] [0.68748061 0.26726333 0.532338 ] [0.14501571 0.25895321 0.4368971 ] [0.2594527 0.19174281 0.31521191] [0.92759519 0.3269794 0.660582 ]] spacegroup = 4 cell = [[4.292, 0, 0], [0, 7.1108, 0], [-2.0787202300013, 0, 3.8833367476158]] ========================================= Step Time Energy fmax BFGS: 0 16:30:38 -43.892190 0.8088 BFGS: 1 16:30:38 -43.952322 0.6112 BFGS: 2 16:30:39 -44.064113 0.2400 BFGS: 3 16:30:39 -44.069172 0.1726 BFGS: 4 16:30:39 -44.073328 0.1583 BFGS: 5 16:30:39 -44.076565 0.1633 BFGS: 6 16:30:40 -44.083363 0.2432 BFGS: 7 16:30:40 -44.093798 0.3134 BFGS: 8 16:30:40 -44.109776 0.2596 BFGS: 9 16:30:40 -44.119002 0.3010 BFGS: 10 16:30:40 -44.126112 0.2667 BFGS: 11 16:30:40 -44.135009 0.1544 BFGS: 12 16:30:40 -44.137517 0.1122 BFGS: 13 16:30:40 -44.139734 0.1241 BFGS: 14 16:30:40 -44.141767 0.1307 BFGS: 15 16:30:40 -44.146456 0.1931 BFGS: 16 16:30:40 -44.155088 0.2521 BFGS: 17 16:30:40 -44.162659 0.2500 BFGS: 18 16:30:40 -44.171722 0.2192 BFGS: 19 16:30:40 -44.177051 0.1797 BFGS: 20 16:30:40 -44.181741 0.1384 BFGS: 21 16:30:40 -44.189791 0.1358 BFGS: 22 16:30:41 -44.195693 0.1426 BFGS: 23 16:30:41 -44.199209 0.1537 BFGS: 24 16:30:41 -44.203116 0.1691 BFGS: 25 16:30:41 -44.207355 0.1841 BFGS: 26 16:30:41 -44.211572 0.2040 BFGS: 27 16:30:41 -44.216670 0.2222 BFGS: 28 16:30:41 -44.218213 0.2360 BFGS: 29 16:30:41 -44.224414 0.2481 BFGS: 30 16:30:41 -44.230737 0.2577 BFGS: 31 16:30:41 -44.234140 0.2654 BFGS: 32 16:30:41 -44.240910 0.2724 BFGS: 33 16:30:42 -44.248180 0.2817 BFGS: 34 16:30:43 -44.255533 0.2903 BFGS: 35 16:30:43 -44.259764 0.2999 BFGS: 36 16:30:44 -44.267813 0.3106 BFGS: 37 16:30:44 -44.275776 0.3192 BFGS: 38 16:30:45 -44.284083 0.3286 BFGS: 39 16:30:45 -44.293907 0.3364 BFGS: 40 16:30:46 -44.307341 0.3423 BFGS: 41 16:30:47 -44.315821 0.3457 BFGS: 42 16:30:47 -44.326036 0.3476 BFGS: 43 16:30:48 -44.334426 0.3437 BFGS: 44 16:30:48 -44.343371 0.3381 BFGS: 45 16:30:48 -44.351604 0.3244 BFGS: 46 16:30:48 -44.359988 0.3048 BFGS: 47 16:30:49 -44.367645 0.2781 BFGS: 48 16:30:49 -44.375071 0.2502 BFGS: 49 16:30:50 -44.381790 0.2466 BFGS: 50 16:30:51 -44.392963 0.2389 BFGS: 51 16:30:51 -44.398002 0.2367 BFGS: 52 16:30:52 -44.404216 0.2263 BFGS: 53 16:30:52 -44.409680 0.2182 BFGS: 54 16:30:53 -44.423023 0.2081 BFGS: 55 16:30:53 -44.429659 0.2019 BFGS: 56 16:30:54 -44.439283 0.2193 BFGS: 57 16:30:54 -44.447886 0.2192 BFGS: 58 16:30:54 -44.454660 0.2180 BFGS: 59 16:30:55 -44.465453 0.1930 BFGS: 60 16:30:55 -44.473581 0.1446 BFGS: 61 16:30:56 -44.478806 0.1667 BFGS: 62 16:30:56 -44.481498 0.1538 BFGS: 63 16:30:56 -44.486508 0.1630 BFGS: 64 16:30:57 -44.491516 0.1989 BFGS: 65 16:30:57 -44.497815 0.1789 BFGS: 66 16:30:58 -44.508318 0.1696 BFGS: 67 16:30:59 -44.517962 0.2191 BFGS: 68 16:30:59 -44.525678 0.2187 BFGS: 69 16:31:00 -44.531751 0.2038 BFGS: 70 16:31:00 -44.538231 0.1841 BFGS: 71 16:31:01 -44.550846 0.1655 BFGS: 72 16:31:01 -44.558978 0.1808 BFGS: 73 16:31:01 -44.569397 0.1917 BFGS: 74 16:31:02 -44.576288 0.1983 BFGS: 75 16:31:02 -44.585852 0.1994 BFGS: 76 16:31:03 -44.591139 0.1910 BFGS: 77 16:31:03 -44.602707 0.1961 BFGS: 78 16:31:04 -44.614279 0.1954 BFGS: 79 16:31:05 -44.621969 0.1919 BFGS: 80 16:31:05 -44.622988 0.1646 BFGS: 81 16:31:06 -44.631916 0.2050 BFGS: 82 16:31:06 -44.640724 0.2301 BFGS: 83 16:31:07 -44.650242 0.1494 BFGS: 84 16:31:07 -44.654275 0.1264 BFGS: 85 16:31:08 -44.658551 0.1457 BFGS: 86 16:31:09 -44.661173 0.1686 BFGS: 87 16:31:10 -44.666847 0.1859 BFGS: 88 16:31:10 -44.671153 0.1876 BFGS: 89 16:31:11 -44.681307 0.2036 BFGS: 90 16:31:11 -44.673209 0.2243 BFGS: 91 16:31:12 -44.689784 0.3851 BFGS: 92 16:31:12 -44.703247 0.2765 BFGS: 93 16:31:12 -44.710433 0.2916 BFGS: 94 16:31:13 -44.725963 0.2231 BFGS: 95 16:31:14 -44.737734 0.2899 BFGS: 96 16:31:14 -44.752757 0.3243 BFGS: 97 16:31:15 -44.764089 0.3032 BFGS: 98 16:31:15 -44.779242 0.2746 BFGS: 99 16:31:15 -44.792113 0.1961 BFGS: 100 16:31:16 -44.801441 0.2399 BFGS: 101 16:31:17 -44.807233 0.2019 BFGS: 102 16:31:17 -44.823307 0.1638 BFGS: 103 16:31:18 -44.845302 0.2796 BFGS: 104 16:31:18 -44.859567 0.2542 BFGS: 105 16:31:19 -44.868510 0.1779 BFGS: 106 16:31:20 -44.872042 0.1509 BFGS: 107 16:31:21 -44.875749 0.0974 BFGS: 108 16:31:22 -44.882705 0.1669 BFGS: 109 16:31:22 -44.893558 0.2210 BFGS: 110 16:31:23 -44.900218 0.2283 BFGS: 111 16:31:24 -44.906659 0.2147 BFGS: 112 16:31:24 -44.912512 0.1867 BFGS: 113 16:31:24 -44.917586 0.1493 BFGS: 114 16:31:25 -44.920005 0.1251 BFGS: 115 16:31:26 -44.923202 0.1035 BFGS: 116 16:31:26 -44.928891 0.1318 BFGS: 117 16:31:26 -44.932229 0.1305 BFGS: 118 16:31:26 -44.951349 0.1018 BFGS: 119 16:31:26 -44.958594 0.1492 BFGS: 120 16:31:26 -44.964005 0.1531 BFGS: 121 16:31:26 -44.968953 0.1025 BFGS: 122 16:31:27 -44.972350 0.2311 BFGS: 123 16:31:27 -44.976468 0.1956 BFGS: 124 16:31:27 -44.984719 0.2067 BFGS: 125 16:31:27 -44.995697 0.2214 BFGS: 126 16:31:27 -45.002090 0.2418 BFGS: 127 16:31:27 -45.014744 0.2643 BFGS: 128 16:31:27 -45.024540 0.2871 BFGS: 129 16:31:27 -45.037589 0.3222 BFGS: 130 16:31:27 -45.065049 0.2925 BFGS: 131 16:31:27 -45.069508 0.3471 BFGS: 132 16:31:27 -45.079373 0.3401 BFGS: 133 16:31:27 -45.097466 0.3392 BFGS: 134 16:31:28 -45.114893 0.2541 BFGS: 135 16:31:28 -45.129626 0.2837 BFGS: 136 16:31:28 -45.142639 0.2514 BFGS: 137 16:31:29 -45.150041 0.1930 BFGS: 138 16:31:29 -45.156102 0.2484 BFGS: 139 16:31:30 -45.161540 0.2029 BFGS: 140 16:31:30 -45.170018 0.1892 BFGS: 141 16:31:31 -45.173479 0.1332 BFGS: 142 16:31:31 -45.180159 0.1341 BFGS: 143 16:31:32 -45.189244 0.1718 BFGS: 144 16:31:32 -45.193526 0.1764 BFGS: 145 16:31:32 -45.195784 0.1416 BFGS: 146 16:31:33 -45.198698 0.1050 BFGS: 147 16:31:33 -45.201713 0.1469 BFGS: 148 16:31:34 -45.203800 0.1624 BFGS: 149 16:31:34 -45.208492 0.1317 BFGS: 150 16:31:34 -45.209698 0.1068 BFGS: 151 16:31:34 -45.214230 0.1369 BFGS: 152 16:31:34 -45.212987 0.1328 BFGS: 153 16:31:34 -45.214058 0.1157 BFGS: 154 16:31:34 -45.214713 0.1147 BFGS: 155 16:31:34 -45.223084 0.0953 BFGS: 156 16:31:35 -45.226125 0.0835 BFGS: 157 16:31:35 -45.228876 0.0816 BFGS: 158 16:31:35 -45.230364 0.0613 BFGS: 159 16:31:35 -45.231904 0.0786 BFGS: 160 16:31:35 -45.233494 0.0743 BFGS: 161 16:31:35 -45.239354 0.0788 BFGS: 162 16:31:35 -45.240933 0.0792 BFGS: 163 16:31:35 -45.243698 0.0666 BFGS: 164 16:31:35 -45.246205 0.0717 BFGS: 165 16:31:35 -45.248099 0.0887 BFGS: 166 16:31:35 -45.245617 0.0695 BFGS: 167 16:31:35 -45.245544 0.0667 BFGS: 168 16:31:36 -45.246195 0.0494 BFGS: 169 16:31:36 -45.246911 0.0529 BFGS: 170 16:31:36 -45.249314 0.0612 BFGS: 171 16:31:36 -45.251320 0.1025 BFGS: 172 16:31:36 -45.253905 0.1404 BFGS: 173 16:31:36 -45.261039 0.1542 BFGS: 174 16:31:37 -45.263287 0.1462 BFGS: 175 16:31:37 -45.265039 0.0532 BFGS: 176 16:31:37 -45.265895 0.0747 BFGS: 177 16:31:37 -45.266439 0.0289 BFGS: 178 16:31:37 -45.266727 0.0240 BFGS: 179 16:31:38 -45.266969 0.0244 BFGS: 180 16:31:38 -45.267159 0.0401 BFGS: 181 16:31:38 -45.267240 0.0744 BFGS: 182 16:31:39 -45.267551 0.0348 BFGS: 183 16:31:39 -45.267683 0.0299 BFGS: 184 16:31:39 -45.267814 0.0260 BFGS: 185 16:31:40 -45.267996 0.0409 BFGS: 186 16:31:40 -45.268204 0.0544 BFGS: 187 16:31:40 -45.268714 0.0771 BFGS: 188 16:31:41 -45.269780 0.1026 BFGS: 189 16:31:41 -45.271759 0.1105 BFGS: 190 16:31:42 -45.273247 0.1071 BFGS: 191 16:31:42 -45.275208 0.0959 BFGS: 192 16:31:42 -45.278558 0.0829 BFGS: 193 16:31:43 -45.279878 0.0668 BFGS: 194 16:31:43 -45.281458 0.0365 BFGS: 195 16:31:43 -45.281834 0.0211 BFGS: 196 16:31:43 -45.282036 0.0136 BFGS: 197 16:31:44 -45.278357 0.0202 BFGS: 198 16:31:44 -45.282196 0.0234 BFGS: 199 16:31:44 -45.282315 0.0201 BFGS: 200 16:31:45 -45.282384 0.0076 BFGS: 201 16:31:45 -45.282391 0.0069 BFGS: 202 16:31:46 -45.282401 0.0074 BFGS: 203 16:31:46 -45.282411 0.0079 BFGS: 204 16:31:46 -45.282431 0.0102 BFGS: 205 16:31:47 -45.282434 0.0131 BFGS: 206 16:31:47 -45.282502 0.0159 BFGS: 207 16:31:47 -45.282725 0.0172 BFGS: 208 16:31:48 -45.282951 0.0211 BFGS: 209 16:31:48 -45.281637 0.0201 BFGS: 210 16:31:48 -45.278880 0.0205 BFGS: 211 16:31:49 -45.281396 0.0257 BFGS: 212 16:31:49 -45.279113 0.0155 BFGS: 213 16:31:49 -45.279116 0.0056 BFGS: 214 16:31:50 -45.279151 0.0025 BFGS: 215 16:31:50 -45.279153 0.0011 BFGS: 216 16:31:51 -45.279154 0.0006 BFGS: 217 16:31:51 -45.279154 0.0005 BFGS: 218 16:31:51 -45.279154 0.0004 BFGS: 219 16:31:52 -45.279154 0.0004 BFGS: 220 16:31:52 -45.279154 0.0004 BFGS: 221 16:31:52 -45.279154 0.0004 BFGS: 222 16:31:53 -45.279154 0.0004 BFGS: 223 16:31:53 -45.279154 0.0004 BFGS: 224 16:31:53 -45.279154 0.0004 BFGS: 225 16:31:53 -45.279154 0.0004 BFGS: 226 16:31:54 -45.279154 0.0005 BFGS: 227 16:31:54 -45.279154 0.0005 BFGS: 228 16:31:54 -45.279154 0.0008 BFGS: 229 16:31:54 -45.279154 0.0011 BFGS: 230 16:31:54 -45.279154 0.0016 BFGS: 231 16:31:54 -45.279155 0.0021 BFGS: 232 16:31:54 -45.279157 0.0020 BFGS: 233 16:31:55 -45.279160 0.0011 BFGS: 234 16:31:55 -45.279161 0.0003 BFGS: 235 16:31:55 -45.279161 0.0000 BFGS: 236 16:31:55 -45.279161 0.0000 BFGS: 237 16:31:55 -45.279161 0.0000 BFGS: 238 16:31:55 -45.279161 0.0000 BFGS: 239 16:31:55 -45.279161 0.0000 BFGS: 240 16:31:55 -45.279161 0.0000 BFGS: 241 16:31:55 -45.279161 0.0000 BFGS: 242 16:31:55 -45.279161 0.0000 BFGS: 243 16:31:55 -45.279161 0.0000 BFGS: 244 16:31:55 -45.279161 0.0000 BFGS: 245 16:31:55 -45.279161 0.0000 BFGS: 246 16:31:55 -45.279161 0.0000 BFGS: 247 16:31:55 -45.279161 0.0000 BFGS: 248 16:31:55 -45.279161 0.0000 BFGS: 249 16:31:56 -45.279161 0.0000 BFGS: 250 16:31:56 -45.279161 0.0000 Minimization converged after 250 steps. Maximum force component: 5.908117886276034e-09 eV/Angstrom Maximum stress component: 3.207671202589489e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[0.19315547 0.90572425 0.18156774] [0.80684453 0.40572425 0.81843226] [0.32421534 0.33385085 0.9961625 ] [0.67578466 0.83385085 0.0038375 ] [0.95904539 0.13353731 0.56440008] [0.04095461 0.63353731 0.43559992] [0.44840612 0.33125226 0.40320782] [0.55159388 0.83125226 0.59679218] [0.43884784 0.21217378 0.1904968 ] [0.56115216 0.71217378 0.8095032 ] [0.99572127 0.33346156 0.70277844] [0.00427873 0.83346156 0.29722156]] cellpar = Cell([[4.177780213351195, 3.891321614837704e-18, 0.8472300783049008], [-7.73917180623015e-18, 4.277309981418729, -7.037586111812052e-17], [-1.250395458492757, -3.1055795992364165e-17, 3.7159033657148717]]) forces = [[-2.59144055e-09 2.31219701e-10 5.58910098e-10] [ 2.59144055e-09 2.31219701e-10 -5.58910098e-10] [ 1.41261271e-09 -4.35630209e-09 3.92824841e-09] [-1.41261271e-09 -4.35630209e-09 -3.92824841e-09] [ 5.89642550e-10 3.43831716e-09 1.57327477e-09] [-5.89642550e-10 3.43831716e-09 -1.57327477e-09] [ 1.17746367e-09 -2.23103140e-09 -1.85068826e-09] [-1.17746367e-09 -2.23103140e-09 1.85068826e-09] [-3.49169032e-09 5.90811789e-09 -3.97917542e-09] [ 3.49169032e-09 5.90811789e-09 3.97917542e-09] [-1.34382734e-09 -2.99031929e-09 -1.14077932e-09] [ 1.34382734e-09 -2.99031929e-09 1.14077932e-09]] stress = [ 1.72675480e-10 2.95620278e-10 3.20767120e-10 2.87490690e-29 4.13550921e-11 -2.01973934e-28] energy per atom = -3.7375695793500676 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0