element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C2_oP20_33_a_2a_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', '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: ['10.5323', '0.35847821', '0.51579427', '0.83830444', '0.68631512', '0.16393042', '0.85038795', '0.96242522', '0.8610639', '0.89557039', '0.57328414', '0.31467024', '0.90659585', '0.85438023', '0.99972178', '0.72108519', '0.65371174', '0.15326365'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.83830444 0.68631512 0.16393042] [0.85038795 0.96242522 0.8610639 ] [0.89557039 0.57328414 0.31467024] [0.90659585 0.85438023 0.99972178] [0.72108519 0.65371174 0.15326365]] spacegroup = 33 cell = [[10.5323, 0, 0], [0, 3.7756, 0], [0, 0, 5.4325]] ========================================= Step Time Energy fmax BFGS: 0 14:06:29 -78.378101 49.2606 BFGS: 1 14:06:29 -91.149889 4.7921 BFGS: 2 14:06:29 -88.812258 24.4393 BFGS: 3 14:06:29 -92.252957 12.1046 BFGS: 4 14:06:29 -92.007181 13.1968 BFGS: 5 14:06:29 -93.134895 1.2744 BFGS: 6 14:06:29 -93.181285 0.4318 BFGS: 7 14:06:29 -93.236099 0.7749 BFGS: 8 14:06:29 -93.277428 1.0388 BFGS: 9 14:06:29 -93.347813 0.9012 BFGS: 10 14:06:29 -93.395162 0.3972 BFGS: 11 14:06:29 -93.418842 0.3541 BFGS: 12 14:06:29 -93.437010 0.4820 BFGS: 13 14:06:30 -93.451634 0.3761 BFGS: 14 14:06:30 -93.461767 0.1895 BFGS: 15 14:06:30 -93.471627 0.2951 BFGS: 16 14:06:30 -93.477752 0.3440 BFGS: 17 14:06:30 -93.480622 0.1955 BFGS: 18 14:06:30 -93.481936 0.0840 BFGS: 19 14:06:30 -93.482927 0.1051 BFGS: 20 14:06:30 -93.484070 0.1756 BFGS: 21 14:06:30 -93.485782 0.2230 BFGS: 22 14:06:30 -93.488274 0.2147 BFGS: 23 14:06:30 -93.491926 0.1674 BFGS: 24 14:06:30 -93.496680 0.1783 BFGS: 25 14:06:30 -93.501698 0.2310 BFGS: 26 14:06:30 -93.507114 0.2762 BFGS: 27 14:06:30 -93.512907 0.3086 BFGS: 28 14:06:30 -93.519038 0.3310 BFGS: 29 14:06:30 -93.527123 0.3472 BFGS: 30 14:06:30 -93.533846 0.3575 BFGS: 31 14:06:30 -93.540772 0.3636 BFGS: 32 14:06:30 -93.547828 0.3654 BFGS: 33 14:06:30 -93.554896 0.3623 BFGS: 34 14:06:30 -93.561811 0.3533 BFGS: 35 14:06:31 -93.568374 0.3376 BFGS: 36 14:06:31 -93.574392 0.3149 BFGS: 37 14:06:31 -93.579747 0.2861 BFGS: 38 14:06:31 -93.584443 0.2534 BFGS: 39 14:06:31 -93.593631 0.2204 BFGS: 40 14:06:31 -93.597349 0.1889 BFGS: 41 14:06:31 -93.602902 0.1669 BFGS: 42 14:06:31 -93.606431 0.1493 BFGS: 43 14:06:31 -93.610019 0.1386 BFGS: 44 14:06:31 -93.613813 0.1368 BFGS: 45 14:06:32 -93.617919 0.1433 BFGS: 46 14:06:32 -93.622429 0.1565 BFGS: 47 14:06:32 -93.627413 0.1745 BFGS: 48 14:06:32 -93.632921 0.1959 BFGS: 49 14:06:32 -93.638968 0.2196 BFGS: 50 14:06:32 -93.645489 0.2444 BFGS: 51 14:06:32 -93.652138 0.2672 BFGS: 52 14:06:32 -93.655630 0.2542 BFGS: 53 14:06:32 -93.657446 0.1801 BFGS: 54 14:06:32 -93.658746 0.0409 BFGS: 55 14:06:32 -93.659012 0.0428 BFGS: 56 14:06:32 -93.659319 0.0518 BFGS: 57 14:06:33 -93.659819 0.0482 BFGS: 58 14:06:33 -93.660830 0.0673 BFGS: 59 14:06:33 -93.662722 0.1038 BFGS: 60 14:06:33 -93.664648 0.1249 BFGS: 61 14:06:33 -93.666816 0.1337 BFGS: 62 14:06:33 -93.672677 0.1333 BFGS: 63 14:06:33 -93.675157 0.1253 BFGS: 64 14:06:34 -93.677746 0.1090 BFGS: 65 14:06:34 -93.680245 0.0817 BFGS: 66 14:06:34 -93.682283 0.0393 BFGS: 67 14:06:34 -93.682889 0.0430 BFGS: 68 14:06:34 -93.683253 0.0389 BFGS: 69 14:06:34 -93.683622 0.0362 BFGS: 70 14:06:34 -93.683961 0.0385 BFGS: 71 14:06:34 -93.684466 0.0552 BFGS: 72 14:06:34 -93.685120 0.0698 BFGS: 73 14:06:34 -93.685818 0.0552 BFGS: 74 14:06:34 -93.686383 0.0350 BFGS: 75 14:06:35 -93.686973 0.0418 BFGS: 76 14:06:35 -93.687951 0.0755 BFGS: 77 14:06:35 -93.689322 0.1140 BFGS: 78 14:06:35 -93.691006 0.1402 BFGS: 79 14:06:35 -93.692946 0.1594 BFGS: 80 14:06:35 -93.702531 0.1702 BFGS: 81 14:06:35 -93.704470 0.1761 BFGS: 82 14:06:35 -93.706691 0.1821 BFGS: 83 14:06:36 -93.709059 0.1837 BFGS: 84 14:06:36 -93.711528 0.1827 BFGS: 85 14:06:36 -93.719440 0.1783 BFGS: 86 14:06:36 -93.721590 0.1716 BFGS: 87 14:06:36 -93.723919 0.1661 BFGS: 88 14:06:36 -93.726275 0.1552 BFGS: 89 14:06:37 -93.728577 0.1419 BFGS: 90 14:06:37 -93.730729 0.1250 BFGS: 91 14:06:38 -93.732662 0.1054 BFGS: 92 14:06:38 -93.737962 0.0827 BFGS: 93 14:06:38 -93.739113 0.0619 BFGS: 94 14:06:38 -93.739962 0.0382 BFGS: 95 14:06:39 -93.740646 0.0105 BFGS: 96 14:06:39 -93.738878 0.0104 BFGS: 97 14:06:39 -93.738893 0.0094 BFGS: 98 14:06:39 -93.738912 0.0093 BFGS: 99 14:06:40 -93.738923 0.0102 BFGS: 100 14:06:40 -93.738958 0.0193 BFGS: 101 14:06:40 -93.739013 0.0325 BFGS: 102 14:06:40 -93.739124 0.0625 BFGS: 103 14:06:40 -93.739303 0.0761 BFGS: 104 14:06:41 -93.741589 0.1042 BFGS: 105 14:06:41 -93.743711 0.0837 BFGS: 106 14:06:41 -93.743898 0.0697 BFGS: 107 14:06:41 -93.744028 0.0232 BFGS: 108 14:06:41 -93.744047 0.0078 BFGS: 109 14:06:41 -93.744058 0.0039 BFGS: 110 14:06:41 -93.744062 0.0044 BFGS: 111 14:06:41 -93.742262 0.0092 BFGS: 112 14:06:42 -93.742139 0.0475 BFGS: 113 14:06:42 -93.742286 0.0132 BFGS: 114 14:06:42 -93.742295 0.0104 BFGS: 115 14:06:42 -93.742375 0.0154 BFGS: 116 14:06:42 -93.742414 0.0211 BFGS: 117 14:06:42 -93.742506 0.0236 BFGS: 118 14:06:43 -93.742576 0.0171 BFGS: 119 14:06:43 -93.742618 0.0095 BFGS: 120 14:06:43 -93.742632 0.0045 BFGS: 121 14:06:43 -93.742637 0.0017 BFGS: 122 14:06:43 -93.742638 0.0006 BFGS: 123 14:06:43 -93.742639 0.0003 BFGS: 124 14:06:43 -93.742639 0.0003 BFGS: 125 14:06:43 -93.742639 0.0003 BFGS: 126 14:06:44 -93.742639 0.0005 BFGS: 127 14:06:44 -93.742639 0.0009 BFGS: 128 14:06:44 -93.742640 0.0016 BFGS: 129 14:06:44 -93.742641 0.0026 BFGS: 130 14:06:44 -93.742644 0.0035 BFGS: 131 14:06:44 -93.742648 0.0032 BFGS: 132 14:06:44 -93.742651 0.0015 BFGS: 133 14:06:44 -93.742652 0.0002 BFGS: 134 14:06:45 -93.742652 0.0000 BFGS: 135 14:06:45 -93.742652 0.0000 BFGS: 136 14:06:45 -93.742652 0.0000 BFGS: 137 14:06:45 -93.742652 0.0000 BFGS: 138 14:06:45 -93.742652 0.0000 BFGS: 139 14:06:45 -93.742652 0.0000 Minimization converged after 139 steps. Maximum force component: 6.509822800584359e-09 eV/Angstrom Maximum stress component: 7.416303475030202e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.84583193 0.68884433 0.17350367] [0.15416807 0.31115567 0.67350367] [0.34583193 0.81115567 0.17350367] [0.65416807 0.18884433 0.67350367] [0.88673233 0.95139071 0.84304446] [0.11326767 0.04860929 0.34304446] [0.38673233 0.54860929 0.84304446] [0.61326767 0.45139071 0.34304446] [0.88990943 0.58491029 0.34283744] [0.11009057 0.41508971 0.84283744] [0.38990943 0.91508971 0.34283744] [0.61009057 0.08491029 0.84283744] [0.93404385 0.85695043 0.99875333] [0.06595615 0.14304957 0.49875333] [0.43404385 0.64304957 0.99875333] [0.56595615 0.35695043 0.49875333] [0.71849685 0.65805887 0.13451109] [0.28150315 0.34194113 0.63451109] [0.21849685 0.84194113 0.13451109] [0.78150315 0.15805887 0.63451109]] cellpar = Cell([9.998986598033742, 3.211192334517814, 5.488379549522597]) forces = [[-6.50982280e-09 1.49034754e-09 -7.45887365e-10] [ 6.50982280e-09 -1.49034754e-09 -7.45887365e-10] [-6.50982280e-09 -1.49034754e-09 -7.45887365e-10] [ 6.50982280e-09 1.49034754e-09 -7.45887365e-10] [-2.04378181e-09 1.78909232e-09 -3.37192930e-09] [ 2.04378181e-09 -1.78909232e-09 -3.37192930e-09] [-2.04378181e-09 -1.78909232e-09 -3.37192930e-09] [ 2.04378181e-09 1.78909232e-09 -3.37192930e-09] [ 1.40158947e-09 -7.73748865e-10 5.83080007e-10] [-1.40158947e-09 7.73748865e-10 5.83080007e-10] [ 1.40158947e-09 7.73748865e-10 5.83080007e-10] [-1.40158947e-09 -7.73748865e-10 5.83080007e-10] [ 2.55134695e-09 -2.15787611e-09 2.61622336e-09] [-2.55134695e-09 2.15787611e-09 2.61622336e-09] [ 2.55134695e-09 2.15787611e-09 2.61622336e-09] [-2.55134695e-09 -2.15787611e-09 2.61622336e-09] [ 3.78560523e-09 -4.46213926e-10 9.18516130e-10] [-3.78560523e-09 4.46213926e-10 9.18516130e-10] [ 3.78560523e-09 4.46213926e-10 9.18516130e-10] [-3.78560523e-09 -4.46213926e-10 9.18516130e-10]] stress = [ 7.30930993e-11 -4.24305498e-11 -7.41630348e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.622652755706293 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0