Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: O Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 sc [3.002244919538498] Cell Size Min: 6 Cell Size Max: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:23:29 -40.402739 0.0718 MDMin: 1 15:23:30 -40.404043 0.0704 MDMin: 2 15:23:31 -40.407808 0.0662 MDMin: 3 15:23:32 -40.413617 0.0597 MDMin: 4 15:23:33 -40.420901 0.0517 MDMin: 5 15:23:33 -40.429080 0.0448 MDMin: 6 15:23:34 -40.437685 0.0449 MDMin: 7 15:23:35 -40.446409 0.0450 MDMin: 8 15:23:35 -40.455076 0.0450 MDMin: 9 15:23:36 -40.463581 0.0449 MDMin: 10 15:23:37 -40.471848 0.0448 MDMin: 11 15:23:38 -40.479827 0.0447 MDMin: 12 15:23:38 -40.487489 0.0442 MDMin: 13 15:23:39 -40.494814 0.0437 MDMin: 14 15:23:39 -40.501774 0.0426 MDMin: 15 15:23:40 -40.508323 0.0413 MDMin: 16 15:23:41 -40.514420 0.0394 MDMin: 17 15:23:41 -40.520052 0.0371 MDMin: 18 15:23:42 -40.525251 0.0343 MDMin: 19 15:23:43 -40.530084 0.0311 MDMin: 20 15:23:44 -40.534635 0.0275 MDMin: 21 15:23:45 -40.538980 0.0244 MDMin: 22 15:23:45 -40.543166 0.0210 MDMin: 23 15:23:46 -40.547200 0.0190 MDMin: 24 15:23:47 -40.548858 0.0166 MDMin: 25 15:23:47 -40.549295 0.0141 MDMin: 26 15:23:49 -40.549717 0.0130 MDMin: 27 15:23:51 -40.550100 0.0116 MDMin: 28 15:23:52 -40.550433 0.0099 MDMin: 29 15:23:52 -40.550714 0.0092 MDMin: 30 15:23:53 -40.550949 0.0110 MDMin: 31 15:23:54 -40.551148 0.0127 MDMin: 32 15:23:54 -40.551320 0.0149 MDMin: 33 15:23:55 -40.551472 0.0173 MDMin: 34 15:23:56 -40.551612 0.0198 MDMin: 35 15:23:56 -40.551741 0.0224 MDMin: 36 15:23:57 -40.551865 0.0246 MDMin: 37 15:23:58 -40.551983 0.0264 MDMin: 38 15:23:59 -40.552100 0.0272 MDMin: 39 15:23:59 -40.552215 0.0297 MDMin: 40 15:24:00 -40.552332 0.0349 MDMin: 41 15:24:02 -40.552452 0.0376 MDMin: 42 15:24:03 -40.552575 0.0373 MDMin: 43 15:24:04 -40.552702 0.0387 MDMin: 44 15:24:04 -40.552834 0.0390 MDMin: 45 15:24:05 -40.552969 0.0383 MDMin: 46 15:24:07 -40.553108 0.0395 MDMin: 47 15:24:09 -40.553250 0.0469 MDMin: 48 15:24:09 -40.553396 0.0532 MDMin: 49 15:24:10 -40.553545 0.0558 MDMin: 50 15:24:11 -40.553701 0.0614 MDMin: 51 15:24:12 -40.553862 0.0723 MDMin: 52 15:24:13 -40.554030 0.0813 MDMin: 53 15:24:13 -40.554205 0.0866 MDMin: 54 15:24:14 -40.554387 0.0868 MDMin: 55 15:24:15 -40.554576 0.0810 MDMin: 56 15:24:16 -40.554771 0.0695 MDMin: 57 15:24:16 -40.554973 0.0766 MDMin: 58 15:24:17 -40.555182 0.0759 MDMin: 59 15:24:18 -40.555396 0.0667 MDMin: 60 15:24:18 -40.555612 0.0524 MDMin: 61 15:24:19 -40.555827 0.0723 MDMin: 62 15:24:20 -40.556042 0.0917 MDMin: 63 15:24:21 -40.556256 0.1083 MDMin: 64 15:24:22 -40.556472 0.1207 MDMin: 65 15:24:23 -40.556693 0.1271 MDMin: 66 15:24:24 -40.556920 0.1237 MDMin: 67 15:24:25 -40.557153 0.1037 MDMin: 68 15:24:26 -40.557388 0.0898 MDMin: 69 15:24:27 -40.557608 0.1119 MDMin: 70 15:24:29 -40.557759 0.1341 MDMin: 71 15:24:30 -40.557893 0.0700 MDMin: 72 15:24:31 -40.558023 0.0401 MDMin: 73 15:24:32 -40.558151 0.0719 MDMin: 74 15:24:33 -40.558279 0.0931 MDMin: 75 15:24:33 -40.558406 0.0893 MDMin: 76 15:24:34 -40.558535 0.0674 MDMin: 77 15:24:35 -40.558665 0.0683 MDMin: 78 15:24:36 -40.558796 0.0773 MDMin: 79 15:24:37 -40.558927 0.0847 MDMin: 80 15:24:38 -40.559058 0.0998 MDMin: 81 15:24:39 -40.559193 0.0968 MDMin: 82 15:24:39 -40.559332 0.0952 MDMin: 83 15:24:40 -40.559474 0.0943 MDMin: 84 15:24:41 -40.559620 0.0909 MDMin: 85 15:24:41 -40.559767 0.0854 MDMin: 86 15:24:42 -40.559915 0.0786 MDMin: 87 15:24:42 -40.560065 0.0807 MDMin: 88 15:24:43 -40.560217 0.0701 MDMin: 89 15:24:43 -40.560371 0.0486 MDMin: 90 15:24:44 -40.560525 0.0492 MDMin: 91 15:24:44 -40.560678 0.0594 MDMin: 92 15:24:45 -40.560822 0.0678 MDMin: 93 15:24:45 -40.560951 0.0761 MDMin: 94 15:24:46 -40.561063 0.0821 MDMin: 95 15:24:46 -40.561162 0.0862 MDMin: 96 15:24:47 -40.561255 0.0890 MDMin: 97 15:24:47 -40.561345 0.0907 MDMin: 98 15:24:48 -40.561388 0.0911 MDMin: 99 15:24:49 -40.561411 0.0912 MDMin: 100 15:24:49 -40.561442 0.0912 MDMin: 101 15:24:50 -40.561461 0.0912 MDMin: 102 15:24:50 -40.561476 0.0912 MDMin: 103 15:24:51 -40.561500 0.0911 MDMin: 104 15:24:51 -40.561531 0.0909 MDMin: 105 15:24:52 -40.561566 0.0906 MDMin: 106 15:24:52 -40.561602 0.0901 MDMin: 107 15:24:53 -40.561640 0.0896 MDMin: 108 15:24:53 -40.561679 0.0889 MDMin: 109 15:24:54 -40.561722 0.0880 MDMin: 110 15:24:55 -40.561761 0.0870 MDMin: 111 15:24:55 -40.561794 0.0861 MDMin: 112 15:24:56 -40.561826 0.0852 MDMin: 113 15:24:56 -40.561861 0.0841 MDMin: 114 15:24:57 -40.561901 0.0828 MDMin: 115 15:24:57 -40.561943 0.0813 MDMin: 116 15:24:58 -40.561983 0.0798 MDMin: 117 15:24:58 -40.562023 0.0782 MDMin: 118 15:24:59 -40.562064 0.0765 MDMin: 119 15:25:00 -40.562108 0.0750 MDMin: 120 15:25:00 -40.562148 0.0738 MDMin: 121 15:25:01 -40.562185 0.0726 MDMin: 122 15:25:01 -40.562222 0.0714 MDMin: 123 15:25:02 -40.562258 0.0701 MDMin: 124 15:25:03 -40.562295 0.0688 MDMin: 125 15:25:03 -40.562329 0.0676 MDMin: 126 15:25:04 -40.562360 0.0664 MDMin: 127 15:25:04 -40.562391 0.0652 MDMin: 128 15:25:05 -40.562423 0.0640 MDMin: 129 15:25:05 -40.562463 0.0624 MDMin: 130 15:25:06 -40.562513 0.0604 MDMin: 131 15:25:07 -40.562571 0.0580 MDMin: 132 15:25:07 -40.562637 0.0553 MDMin: 133 15:25:08 -40.562708 0.0522 MDMin: 134 15:25:08 -40.562783 0.0489 MDMin: 135 15:25:09 -40.562857 0.0495 MDMin: 136 15:25:09 -40.562930 0.0506 MDMin: 137 15:25:10 -40.563002 0.0408 MDMin: 138 15:25:10 -40.563071 0.0404 MDMin: 139 15:25:11 -40.563144 0.0498 MDMin: 140 15:25:11 -40.563211 0.0428 MDMin: 141 15:25:12 -40.563268 0.0440 MDMin: 142 15:25:12 -40.563317 0.0448 MDMin: 143 15:25:13 -40.563362 0.0456 MDMin: 144 15:25:14 -40.563394 0.0461 MDMin: 145 15:25:14 -40.563421 0.0464 MDMin: 146 15:25:15 -40.563452 0.0468 MDMin: 147 15:25:15 -40.563487 0.0471 MDMin: 148 15:25:16 -40.563525 0.0474 MDMin: 149 15:25:16 -40.563568 0.0492 MDMin: 150 15:25:17 -40.563615 0.0515 MDMin: 151 15:25:17 -40.563667 0.0540 MDMin: 152 15:25:18 -40.563723 0.0567 MDMin: 153 15:25:19 -40.563784 0.0594 MDMin: 154 15:25:20 -40.563850 0.0621 MDMin: 155 15:25:20 -40.563920 0.0647 MDMin: 156 15:25:21 -40.563993 0.0669 MDMin: 157 15:25:22 -40.564070 0.0688 MDMin: 158 15:25:22 -40.564152 0.0702 MDMin: 159 15:25:23 -40.564238 0.0711 MDMin: 160 15:25:23 -40.564330 0.0713 MDMin: 161 15:25:24 -40.564427 0.0708 MDMin: 162 15:25:24 -40.564530 0.0699 MDMin: 163 15:25:25 -40.564637 0.0683 MDMin: 164 15:25:26 -40.564746 0.0660 MDMin: 165 15:25:26 -40.564856 0.0631 MDMin: 166 15:25:27 -40.564968 0.0598 MDMin: 167 15:25:27 -40.565084 0.0561 MDMin: 168 15:25:28 -40.565203 0.0521 MDMin: 169 15:25:28 -40.565327 0.0494 MDMin: 170 15:25:29 -40.565454 0.0542 MDMin: 171 15:25:29 -40.565585 0.0421 MDMin: 172 15:25:30 -40.565720 0.0371 MDMin: 173 15:25:30 -40.565857 0.0381 MDMin: 174 15:25:31 -40.565998 0.0387 MDMin: 175 15:25:31 -40.566143 0.0408 MDMin: 176 15:25:32 -40.566293 0.0420 MDMin: 177 15:25:33 -40.566448 0.0421 MDMin: 178 15:25:33 -40.566609 0.0457 MDMin: 179 15:25:34 -40.566773 0.0485 MDMin: 180 15:25:34 -40.566946 0.0504 MDMin: 181 15:25:35 -40.567128 0.0513 MDMin: 182 15:25:35 -40.567319 0.0510 MDMin: 183 15:25:36 -40.567520 0.0498 MDMin: 184 15:25:36 -40.567730 0.0475 MDMin: 185 15:25:37 -40.567949 0.0443 MDMin: 186 15:25:37 -40.568178 0.0405 MDMin: 187 15:25:38 -40.568418 0.0399 MDMin: 188 15:25:38 -40.568669 0.0400 MDMin: 189 15:25:39 -40.568934 0.0393 MDMin: 190 15:25:40 -40.569213 0.0383 MDMin: 191 15:25:40 -40.569510 0.0372 MDMin: 192 15:25:41 -40.569827 0.0356 MDMin: 193 15:25:41 -40.570169 0.0348 MDMin: 194 15:25:42 -40.570540 0.0351 MDMin: 195 15:25:42 -40.570946 0.0350 MDMin: 196 15:25:43 -40.571393 0.0347 MDMin: 197 15:25:43 -40.571886 0.0344 MDMin: 198 15:25:44 -40.572429 0.0374 MDMin: 199 15:25:44 -40.573026 0.0398 MDMin: 200 15:25:45 -40.573679 0.0413 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate.