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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 sc [3.601827144622803] 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 15:23:31 -25.661624 0.0072 MDMin: 1 15:23:31 -25.661640 0.0072 MDMin: 2 15:23:31 -25.661688 0.0071 MDMin: 3 15:23:32 -25.661767 0.0071 MDMin: 4 15:23:33 -25.661876 0.0070 MDMin: 5 15:23:33 -25.662015 0.0069 MDMin: 6 15:23:34 -25.662181 0.0067 MDMin: 7 15:23:35 -25.662373 0.0067 MDMin: 8 15:23:36 -25.662589 0.0066 MDMin: 9 15:23:37 -25.662826 0.0066 MDMin: 10 15:23:37 -25.663083 0.0065 MDMin: 11 15:23:39 -25.663356 0.0065 MDMin: 12 15:23:41 -25.663644 0.0064 MDMin: 13 15:23:43 -25.663944 0.0063 MDMin: 14 15:23:44 -25.664254 0.0062 MDMin: 15 15:23:46 -25.664572 0.0061 MDMin: 16 15:23:47 -25.664895 0.0060 MDMin: 17 15:23:48 -25.665223 0.0061 MDMin: 18 15:23:49 -25.665552 0.0061 MDMin: 19 15:23:50 -25.665883 0.0061 MDMin: 20 15:23:51 -25.666214 0.0062 MDMin: 21 15:23:53 -25.666543 0.0062 MDMin: 22 15:23:54 -25.666870 0.0062 MDMin: 23 15:23:55 -25.667196 0.0063 MDMin: 24 15:23:56 -25.667518 0.0063 MDMin: 25 15:23:56 -25.667839 0.0064 MDMin: 26 15:23:57 -25.668156 0.0065 MDMin: 27 15:23:58 -25.668472 0.0065 MDMin: 28 15:23:59 -25.668786 0.0066 MDMin: 29 15:24:00 -25.669098 0.0067 MDMin: 30 15:24:00 -25.669410 0.0067 MDMin: 31 15:24:01 -25.669722 0.0068 MDMin: 32 15:24:02 -25.670035 0.0069 MDMin: 33 15:24:02 -25.670348 0.0070 MDMin: 34 15:24:03 -25.670663 0.0070 MDMin: 35 15:24:03 -25.670980 0.0071 MDMin: 36 15:24:03 -25.671299 0.0072 MDMin: 37 15:24:04 -25.671621 0.0072 MDMin: 38 15:24:04 -25.671945 0.0073 MDMin: 39 15:24:05 -25.672272 0.0074 MDMin: 40 15:24:05 -25.672601 0.0074 MDMin: 41 15:24:06 -25.672932 0.0075 MDMin: 42 15:24:06 -25.673265 0.0075 MDMin: 43 15:24:06 -25.673599 0.0075 MDMin: 44 15:24:07 -25.673934 0.0076 MDMin: 45 15:24:07 -25.674269 0.0076 MDMin: 46 15:24:08 -25.674603 0.0076 MDMin: 47 15:24:08 -25.674936 0.0076 MDMin: 48 15:24:09 -25.675268 0.0076 MDMin: 49 15:24:09 -25.675597 0.0076 MDMin: 50 15:24:09 -25.675924 0.0076 MDMin: 51 15:24:10 -25.676247 0.0076 MDMin: 52 15:24:10 -25.676567 0.0076 MDMin: 53 15:24:10 -25.676883 0.0075 MDMin: 54 15:24:11 -25.677117 0.0075 MDMin: 55 15:24:11 -25.677099 0.0074 MDMin: 56 15:24:11 -25.677106 0.0073 MDMin: 57 15:24:12 -25.677117 0.0072 MDMin: 58 15:24:12 -25.677130 0.0071 MDMin: 59 15:24:12 -25.677144 0.0071 MDMin: 60 15:24:13 -25.677158 0.0069 MDMin: 61 15:24:13 -25.677172 0.0068 MDMin: 62 15:24:13 -25.677185 0.0067 MDMin: 63 15:24:14 -25.677198 0.0065 MDMin: 64 15:24:14 -25.677210 0.0063 MDMin: 65 15:24:15 -25.677222 0.0061 MDMin: 66 15:24:15 -25.677233 0.0060 MDMin: 67 15:24:15 -25.677244 0.0058 MDMin: 68 15:24:15 -25.677254 0.0056 MDMin: 69 15:24:16 -25.677264 0.0054 MDMin: 70 15:24:16 -25.677273 0.0051 MDMin: 71 15:24:17 -25.677281 0.0049 MDMin: 72 15:24:17 -25.677290 0.0048 MDMin: 73 15:24:17 -25.677298 0.0047 MDMin: 74 15:24:18 -25.677305 0.0045 MDMin: 75 15:24:18 -25.677312 0.0043 MDMin: 76 15:24:19 -25.677319 0.0042 MDMin: 77 15:24:19 -25.677325 0.0039 MDMin: 78 15:24:20 -25.677330 0.0037 MDMin: 79 15:24:20 -25.677336 0.0034 MDMin: 80 15:24:20 -25.677340 0.0035 MDMin: 81 15:24:21 -25.677345 0.0035 MDMin: 82 15:24:21 -25.677348 0.0036 MDMin: 83 15:24:21 -25.677352 0.0036 MDMin: 84 15:24:21 -25.677354 0.0036 MDMin: 85 15:24:22 -25.677357 0.0036 MDMin: 86 15:24:22 -25.677358 0.0036 MDMin: 87 15:24:22 -25.677360 0.0035 MDMin: 88 15:24:23 -25.677361 0.0034 MDMin: 89 15:24:23 -25.677362 0.0032 MDMin: 90 15:24:24 -25.677363 0.0031 MDMin: 91 15:24:24 -25.677364 0.0029 MDMin: 92 15:24:25 -25.677364 0.0030 MDMin: 93 15:24:25 -25.677365 0.0033 MDMin: 94 15:24:26 -25.677365 0.0036 MDMin: 95 15:24:27 -25.677365 0.0039 MDMin: 96 15:24:28 -25.677366 0.0042 MDMin: 97 15:24:28 -25.677366 0.0045 MDMin: 98 15:24:29 -25.677368 0.0049 MDMin: 99 15:24:29 -25.677367 0.0052 MDMin: 100 15:24:30 -25.677369 0.0055 MDMin: 101 15:24:31 -25.677368 0.0058 MDMin: 102 15:24:31 -25.677370 0.0060 MDMin: 103 15:24:32 -25.677370 0.0061 MDMin: 104 15:24:32 -25.677371 0.0062 MDMin: 105 15:24:33 -25.677372 0.0062 MDMin: 106 15:24:34 -25.677373 0.0062 MDMin: 107 15:24:34 -25.677373 0.0060 MDMin: 108 15:24:35 -25.677375 0.0059 MDMin: 109 15:24:36 -25.677376 0.0056 MDMin: 110 15:24:36 -25.677377 0.0053 MDMin: 111 15:24:37 -25.677378 0.0050 MDMin: 112 15:24:38 -25.677379 0.0047 MDMin: 113 15:24:38 -25.677380 0.0044 MDMin: 114 15:24:39 -25.677381 0.0041 MDMin: 115 15:24:39 -25.677383 0.0038 MDMin: 116 15:24:39 -25.677384 0.0038 MDMin: 117 15:24:40 -25.677386 0.0039 MDMin: 118 15:24:40 -25.677387 0.0039 MDMin: 119 15:24:40 -25.677389 0.0039 MDMin: 120 15:24:40 -25.677391 0.0040 MDMin: 121 15:24:41 -25.677392 0.0042 MDMin: 122 15:24:42 -25.677394 0.0044 MDMin: 123 15:24:43 -25.677396 0.0047 MDMin: 124 15:24:43 -25.677399 0.0049 MDMin: 125 15:24:44 -25.677401 0.0050 MDMin: 126 15:24:44 -25.677403 0.0052 MDMin: 127 15:24:45 -25.677406 0.0055 MDMin: 128 15:24:45 -25.677408 0.0059 MDMin: 129 15:24:45 -25.677411 0.0063 MDMin: 130 15:24:45 -25.677413 0.0066 MDMin: 131 15:24:46 -25.677416 0.0070 MDMin: 132 15:24:46 -25.677419 0.0073 MDMin: 133 15:24:46 -25.677421 0.0077 MDMin: 134 15:24:47 -25.677424 0.0079 MDMin: 135 15:24:47 -25.677427 0.0082 MDMin: 136 15:24:47 -25.677430 0.0083 MDMin: 137 15:24:47 -25.677434 0.0084 MDMin: 138 15:24:48 -25.677437 0.0084 MDMin: 139 15:24:48 -25.677440 0.0084 MDMin: 140 15:24:48 -25.677444 0.0084 MDMin: 141 15:24:49 -25.677448 0.0084 MDMin: 142 15:24:50 -25.677451 0.0081 MDMin: 143 15:24:50 -25.677455 0.0078 MDMin: 144 15:24:51 -25.677459 0.0074 MDMin: 145 15:24:52 -25.677463 0.0070 MDMin: 146 15:24:52 -25.677467 0.0076 MDMin: 147 15:24:53 -25.677472 0.0082 MDMin: 148 15:24:53 -25.677476 0.0087 MDMin: 149 15:24:54 -25.677481 0.0092 MDMin: 150 15:24:54 -25.677485 0.0098 MDMin: 151 15:24:55 -25.677490 0.0104 MDMin: 152 15:24:55 -25.677495 0.0110 MDMin: 153 15:24:56 -25.677500 0.0116 MDMin: 154 15:24:57 -25.677505 0.0123 MDMin: 155 15:24:57 -25.677510 0.0135 MDMin: 156 15:24:58 -25.677515 0.0151 MDMin: 157 15:24:58 -25.677520 0.0171 MDMin: 158 15:24:58 -25.677525 0.0196 MDMin: 159 15:24:59 -25.677530 0.0229 MDMin: 160 15:25:00 -25.677535 0.0271 MDMin: 161 15:25:00 -25.677540 0.0322 MDMin: 162 15:25:01 -25.677544 0.0359 MDMin: 163 15:25:01 -25.677546 0.0547 MDMin: 164 15:25:02 -25.677546 0.0596 MDMin: 165 15:25:03 -25.677546 0.0797 MDMin: 166 15:25:03 -25.677547 0.0422 MDMin: 167 15:25:04 -25.677547 0.0137 MDMin: 168 15:25:04 -25.677547 0.0096 MDMin: 169 15:25:05 -25.677548 0.0203 MDMin: 170 15:25:06 -25.677548 0.0264 MDMin: 171 15:25:06 -25.677549 0.0298 MDMin: 172 15:25:07 -25.677549 0.0299 MDMin: 173 15:25:07 -25.677550 0.0202 MDMin: 174 15:25:08 -25.677550 0.0335 MDMin: 175 15:25:08 -25.677550 0.0405 MDMin: 176 15:25:09 -25.677551 0.0747 MDMin: 177 15:25:10 -25.677551 0.0390 MDMin: 178 15:25:10 -25.677551 0.0123 MDMin: 179 15:25:11 -25.677552 0.0099 MDMin: 180 15:25:12 -25.677552 0.0200 MDMin: 181 15:25:13 -25.677552 0.0260 MDMin: 182 15:25:13 -25.677553 0.0291 MDMin: 183 15:25:14 -25.677553 0.0331 MDMin: 184 15:25:15 -25.677554 0.0294 MDMin: 185 15:25:16 -25.677554 0.0264 MDMin: 186 15:25:16 -25.677555 0.0253 MDMin: 187 15:25:17 -25.677556 0.0238 MDMin: 188 15:25:18 -25.677556 0.0217 MDMin: 189 15:25:19 -25.677558 0.0189 MDMin: 190 15:25:20 -25.677559 0.0149 MDMin: 191 15:25:20 -25.677561 0.0105 MDMin: 192 15:25:21 -25.677562 0.0106 MDMin: 193 15:25:22 -25.677564 0.0165 MDMin: 194 15:25:23 -25.677565 0.0368 MDMin: 195 15:25:24 -25.677566 0.0663 MDMin: 196 15:25:25 -25.677567 0.0109 MDMin: 197 15:25:25 -25.677568 0.0192 MDMin: 198 15:25:26 -25.677568 0.0238 MDMin: 199 15:25:26 -25.677568 0.0284 MDMin: 200 15:25:26 -25.677569 0.0239 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate.