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 14:56:14 -43.892190 0.808802 BFGS: 1 14:56:14 -43.952322 0.611223 BFGS: 2 14:56:15 -44.064113 0.240039 BFGS: 3 14:56:15 -44.069172 0.172575 BFGS: 4 14:56:15 -44.073328 0.158281 BFGS: 5 14:56:15 -44.076565 0.163259 BFGS: 6 14:56:16 -44.083363 0.243192 BFGS: 7 14:56:16 -44.093798 0.313385 BFGS: 8 14:56:16 -44.109776 0.259628 BFGS: 9 14:56:17 -44.119002 0.301023 BFGS: 10 14:56:17 -44.126112 0.266669 BFGS: 11 14:56:17 -44.135009 0.154438 BFGS: 12 14:56:18 -44.137517 0.112195 BFGS: 13 14:56:18 -44.139734 0.124140 BFGS: 14 14:56:18 -44.141767 0.130734 BFGS: 15 14:56:19 -44.146456 0.193076 BFGS: 16 14:56:19 -44.155088 0.252096 BFGS: 17 14:56:19 -44.162659 0.249952 BFGS: 18 14:56:20 -44.171722 0.219217 BFGS: 19 14:56:20 -44.177051 0.179727 BFGS: 20 14:56:20 -44.181741 0.138404 BFGS: 21 14:56:21 -44.189791 0.135806 BFGS: 22 14:56:21 -44.195693 0.142625 BFGS: 23 14:56:21 -44.199209 0.153675 BFGS: 24 14:56:22 -44.203116 0.169149 BFGS: 25 14:56:22 -44.207355 0.184086 BFGS: 26 14:56:22 -44.211572 0.203991 BFGS: 27 14:56:23 -44.216670 0.222246 BFGS: 28 14:56:23 -44.218213 0.236010 BFGS: 29 14:56:23 -44.224414 0.248089 BFGS: 30 14:56:24 -44.230737 0.257652 BFGS: 31 14:56:24 -44.234140 0.265418 BFGS: 32 14:56:24 -44.240910 0.272404 BFGS: 33 14:56:24 -44.248180 0.281722 BFGS: 34 14:56:25 -44.255533 0.290345 BFGS: 35 14:56:25 -44.259764 0.299866 BFGS: 36 14:56:25 -44.267813 0.310552 BFGS: 37 14:56:26 -44.275776 0.319240 BFGS: 38 14:56:26 -44.284083 0.328554 BFGS: 39 14:56:26 -44.293907 0.336386 BFGS: 40 14:56:26 -44.307341 0.342323 BFGS: 41 14:56:27 -44.315821 0.345708 BFGS: 42 14:56:27 -44.326036 0.347584 BFGS: 43 14:56:27 -44.334426 0.343723 BFGS: 44 14:56:27 -44.343371 0.338075 BFGS: 45 14:56:28 -44.351604 0.324430 BFGS: 46 14:56:28 -44.359988 0.304849 BFGS: 47 14:56:28 -44.367645 0.278119 BFGS: 48 14:56:28 -44.375071 0.250202 BFGS: 49 14:56:29 -44.381790 0.246561 BFGS: 50 14:56:29 -44.392963 0.238913 BFGS: 51 14:56:29 -44.398002 0.236659 BFGS: 52 14:56:30 -44.404216 0.226291 BFGS: 53 14:56:30 -44.409680 0.218233 BFGS: 54 14:56:30 -44.423023 0.208089 BFGS: 55 14:56:30 -44.429659 0.201906 BFGS: 56 14:56:31 -44.439283 0.219338 BFGS: 57 14:56:31 -44.447886 0.219204 BFGS: 58 14:56:31 -44.454660 0.217989 BFGS: 59 14:56:32 -44.465453 0.192965 BFGS: 60 14:56:32 -44.473581 0.144552 BFGS: 61 14:56:32 -44.478806 0.166746 BFGS: 62 14:56:32 -44.481498 0.153772 BFGS: 63 14:56:33 -44.486508 0.162976 BFGS: 64 14:56:33 -44.491516 0.198936 BFGS: 65 14:56:33 -44.497815 0.178937 BFGS: 66 14:56:34 -44.508318 0.169614 BFGS: 67 14:56:34 -44.517962 0.219057 BFGS: 68 14:56:34 -44.525678 0.218706 BFGS: 69 14:56:34 -44.531751 0.203764 BFGS: 70 14:56:35 -44.538231 0.184092 BFGS: 71 14:56:35 -44.550846 0.165466 BFGS: 72 14:56:35 -44.558978 0.180848 BFGS: 73 14:56:36 -44.569397 0.191732 BFGS: 74 14:56:36 -44.576288 0.198274 BFGS: 75 14:56:36 -44.585852 0.199382 BFGS: 76 14:56:36 -44.591139 0.190975 BFGS: 77 14:56:37 -44.602707 0.196067 BFGS: 78 14:56:37 -44.614279 0.195383 BFGS: 79 14:56:37 -44.621969 0.191870 BFGS: 80 14:56:38 -44.622988 0.164610 BFGS: 81 14:56:38 -44.631916 0.205015 BFGS: 82 14:56:38 -44.640724 0.230099 BFGS: 83 14:56:39 -44.650242 0.149384 BFGS: 84 14:56:39 -44.654275 0.126385 BFGS: 85 14:56:39 -44.658551 0.145724 BFGS: 86 14:56:40 -44.661173 0.168618 BFGS: 87 14:56:40 -44.666847 0.185920 BFGS: 88 14:56:40 -44.671153 0.187648 BFGS: 89 14:56:40 -44.681307 0.203617 BFGS: 90 14:56:41 -44.673209 0.224309 BFGS: 91 14:56:41 -44.689784 0.385103 BFGS: 92 14:56:41 -44.703247 0.276474 BFGS: 93 14:56:42 -44.710433 0.291577 BFGS: 94 14:56:42 -44.725963 0.223133 BFGS: 95 14:56:42 -44.737734 0.289868 BFGS: 96 14:56:43 -44.752757 0.324258 BFGS: 97 14:56:43 -44.764089 0.303233 BFGS: 98 14:56:43 -44.779242 0.274574 BFGS: 99 14:56:44 -44.792113 0.196116 BFGS: 100 14:56:44 -44.801441 0.239873 BFGS: 101 14:56:44 -44.807233 0.201875 BFGS: 102 14:56:45 -44.823307 0.163758 BFGS: 103 14:56:45 -44.845302 0.279626 BFGS: 104 14:56:45 -44.859567 0.254169 BFGS: 105 14:56:46 -44.868510 0.177858 BFGS: 106 14:56:46 -44.872042 0.150892 BFGS: 107 14:56:46 -44.875749 0.097390 BFGS: 108 14:56:47 -44.882705 0.166861 BFGS: 109 14:56:47 -44.893558 0.220974 BFGS: 110 14:56:47 -44.900218 0.228332 BFGS: 111 14:56:48 -44.906659 0.214742 BFGS: 112 14:56:48 -44.912512 0.186716 BFGS: 113 14:56:48 -44.917586 0.149292 BFGS: 114 14:56:49 -44.920005 0.125096 BFGS: 115 14:56:49 -44.923202 0.103497 BFGS: 116 14:56:49 -44.928891 0.131810 BFGS: 117 14:56:50 -44.932229 0.130468 BFGS: 118 14:56:50 -44.951349 0.101829 BFGS: 119 14:56:50 -44.958594 0.149184 BFGS: 120 14:56:51 -44.964005 0.153124 BFGS: 121 14:56:51 -44.968953 0.102492 BFGS: 122 14:56:51 -44.972350 0.231125 BFGS: 123 14:56:52 -44.976468 0.195582 BFGS: 124 14:56:52 -44.984719 0.206701 BFGS: 125 14:56:52 -44.995697 0.221373 BFGS: 126 14:56:53 -45.002090 0.241838 BFGS: 127 14:56:53 -45.014744 0.264345 BFGS: 128 14:56:53 -45.024540 0.287059 BFGS: 129 14:56:54 -45.037589 0.322188 BFGS: 130 14:56:54 -45.065049 0.292542 BFGS: 131 14:56:54 -45.069508 0.347084 BFGS: 132 14:56:55 -45.079373 0.340084 BFGS: 133 14:56:55 -45.097466 0.339177 BFGS: 134 14:56:55 -45.114893 0.254070 BFGS: 135 14:56:56 -45.129626 0.283704 BFGS: 136 14:56:56 -45.142639 0.251406 BFGS: 137 14:56:56 -45.150041 0.192973 BFGS: 138 14:56:57 -45.156102 0.248414 BFGS: 139 14:56:57 -45.161540 0.202948 BFGS: 140 14:56:57 -45.170018 0.189197 BFGS: 141 14:56:58 -45.173479 0.133194 BFGS: 142 14:56:58 -45.180159 0.134127 BFGS: 143 14:56:58 -45.189244 0.171791 BFGS: 144 14:56:59 -45.193526 0.176381 BFGS: 145 14:56:59 -45.195784 0.141603 BFGS: 146 14:56:59 -45.198698 0.104992 BFGS: 147 14:57:00 -45.201713 0.146901 BFGS: 148 14:57:00 -45.203800 0.162416 BFGS: 149 14:57:00 -45.208492 0.131732 BFGS: 150 14:57:00 -45.209698 0.106837 BFGS: 151 14:57:01 -45.214230 0.136927 BFGS: 152 14:57:01 -45.212987 0.132780 BFGS: 153 14:57:01 -45.214058 0.115732 BFGS: 154 14:57:02 -45.214713 0.114661 BFGS: 155 14:57:02 -45.223084 0.095318 BFGS: 156 14:57:02 -45.226125 0.083527 BFGS: 157 14:57:03 -45.228876 0.081631 BFGS: 158 14:57:03 -45.230364 0.061272 BFGS: 159 14:57:03 -45.231904 0.078641 BFGS: 160 14:57:04 -45.233494 0.074321 BFGS: 161 14:57:04 -45.239354 0.078803 BFGS: 162 14:57:04 -45.240933 0.079221 BFGS: 163 14:57:04 -45.243698 0.066612 BFGS: 164 14:57:05 -45.246205 0.071687 BFGS: 165 14:57:05 -45.248099 0.088745 BFGS: 166 14:57:05 -45.245617 0.069519 BFGS: 167 14:57:06 -45.245544 0.066684 BFGS: 168 14:57:06 -45.246195 0.049369 BFGS: 169 14:57:06 -45.246911 0.052942 BFGS: 170 14:57:07 -45.249314 0.061197 BFGS: 171 14:57:07 -45.251320 0.102540 BFGS: 172 14:57:07 -45.253905 0.140359 BFGS: 173 14:57:07 -45.261039 0.154189 BFGS: 174 14:57:08 -45.263287 0.146221 BFGS: 175 14:57:08 -45.265039 0.053204 BFGS: 176 14:57:08 -45.265895 0.074711 BFGS: 177 14:57:09 -45.266439 0.028856 BFGS: 178 14:57:09 -45.266727 0.023998 BFGS: 179 14:57:09 -45.266969 0.024440 BFGS: 180 14:57:10 -45.267159 0.040089 BFGS: 181 14:57:10 -45.267240 0.074395 BFGS: 182 14:57:10 -45.267551 0.034756 BFGS: 183 14:57:11 -45.267683 0.029942 BFGS: 184 14:57:11 -45.267814 0.026038 BFGS: 185 14:57:11 -45.267996 0.040897 BFGS: 186 14:57:12 -45.268204 0.054439 BFGS: 187 14:57:12 -45.268714 0.077135 BFGS: 188 14:57:12 -45.269780 0.102643 BFGS: 189 14:57:13 -45.271759 0.110541 BFGS: 190 14:57:13 -45.273247 0.107135 BFGS: 191 14:57:13 -45.275208 0.095904 BFGS: 192 14:57:13 -45.278558 0.082919 BFGS: 193 14:57:14 -45.279878 0.066782 BFGS: 194 14:57:14 -45.281458 0.036454 BFGS: 195 14:57:14 -45.281834 0.021117 BFGS: 196 14:57:15 -45.282036 0.013597 BFGS: 197 14:57:15 -45.278357 0.020179 BFGS: 198 14:57:15 -45.282196 0.023367 BFGS: 199 14:57:16 -45.282315 0.020070 BFGS: 200 14:57:16 -45.282384 0.007561 BFGS: 201 14:57:17 -45.282391 0.006928 BFGS: 202 14:57:17 -45.282401 0.007430 BFGS: 203 14:57:17 -45.282411 0.007913 BFGS: 204 14:57:18 -45.282431 0.010172 BFGS: 205 14:57:18 -45.282434 0.013055 BFGS: 206 14:57:18 -45.282502 0.015941 BFGS: 207 14:57:19 -45.282725 0.017151 BFGS: 208 14:57:19 -45.282951 0.021143 BFGS: 209 14:57:19 -45.281637 0.020082 BFGS: 210 14:57:20 -45.278880 0.020548 BFGS: 211 14:57:20 -45.281396 0.025696 BFGS: 212 14:57:20 -45.279113 0.015464 BFGS: 213 14:57:21 -45.279116 0.005644 BFGS: 214 14:57:21 -45.279151 0.002549 BFGS: 215 14:57:21 -45.279153 0.001087 BFGS: 216 14:57:22 -45.279154 0.000647 BFGS: 217 14:57:22 -45.279154 0.000465 BFGS: 218 14:57:22 -45.279154 0.000407 BFGS: 219 14:57:22 -45.279154 0.000397 BFGS: 220 14:57:23 -45.279154 0.000398 BFGS: 221 14:57:23 -45.279154 0.000406 BFGS: 222 14:57:23 -45.279154 0.000413 BFGS: 223 14:57:24 -45.279154 0.000421 BFGS: 224 14:57:24 -45.279154 0.000428 BFGS: 225 14:57:24 -45.279154 0.000441 BFGS: 226 14:57:25 -45.279154 0.000457 BFGS: 227 14:57:25 -45.279154 0.000526 BFGS: 228 14:57:25 -45.279154 0.000754 BFGS: 229 14:57:26 -45.279154 0.001130 BFGS: 230 14:57:26 -45.279154 0.001648 BFGS: 231 14:57:26 -45.279155 0.002127 BFGS: 232 14:57:26 -45.279157 0.002048 BFGS: 233 14:57:27 -45.279160 0.001136 BFGS: 234 14:57:27 -45.279161 0.000271 BFGS: 235 14:57:27 -45.279161 0.000031 BFGS: 236 14:57:28 -45.279161 0.000013 BFGS: 237 14:57:28 -45.279161 0.000006 BFGS: 238 14:57:28 -45.279161 0.000002 BFGS: 239 14:57:29 -45.279161 0.000001 BFGS: 240 14:57:29 -45.279161 0.000000 BFGS: 241 14:57:29 -45.279161 0.000000 BFGS: 242 14:57:30 -45.279161 0.000000 BFGS: 243 14:57:30 -45.279161 0.000000 BFGS: 244 14:57:30 -45.279161 0.000000 BFGS: 245 14:57:31 -45.279161 0.000000 BFGS: 246 14:57:31 -45.279161 0.000000 BFGS: 247 14:57:31 -45.279161 0.000000 BFGS: 248 14:57:31 -45.279161 0.000000 BFGS: 249 14:57:32 -45.279161 0.000000 BFGS: 250 14:57:32 -45.279161 0.000000 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