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: F Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 sc [3.546366110444069] 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 16:52:30 -7.984192 0.0111 MDMin: 1 16:52:30 -7.984227 0.0111 MDMin: 2 16:52:31 -7.984333 0.0110 MDMin: 3 16:52:31 -7.984507 0.0108 MDMin: 4 16:52:32 -7.984745 0.0106 MDMin: 5 16:52:32 -7.985045 0.0104 MDMin: 6 16:52:33 -7.985400 0.0102 MDMin: 7 16:52:33 -7.985805 0.0102 MDMin: 8 16:52:34 -7.986253 0.0101 MDMin: 9 16:52:34 -7.986738 0.0100 MDMin: 10 16:52:35 -7.987252 0.0099 MDMin: 11 16:52:35 -7.987791 0.0098 MDMin: 12 16:52:36 -7.988347 0.0097 MDMin: 13 16:52:36 -7.988915 0.0096 MDMin: 14 16:52:37 -7.989491 0.0094 MDMin: 15 16:52:38 -7.990071 0.0093 MDMin: 16 16:52:38 -7.990650 0.0091 MDMin: 17 16:52:39 -7.991228 0.0089 MDMin: 18 16:52:39 -7.991801 0.0086 MDMin: 19 16:52:40 -7.992368 0.0086 MDMin: 20 16:52:40 -7.992930 0.0087 MDMin: 21 16:52:40 -7.993484 0.0088 MDMin: 22 16:52:41 -7.994032 0.0089 MDMin: 23 16:52:42 -7.994575 0.0091 MDMin: 24 16:52:43 -7.995114 0.0092 MDMin: 25 16:52:43 -7.995649 0.0093 MDMin: 26 16:52:44 -7.996184 0.0095 MDMin: 27 16:52:44 -7.996719 0.0096 MDMin: 28 16:52:45 -7.997258 0.0098 MDMin: 29 16:52:46 -7.997801 0.0099 MDMin: 30 16:52:48 -7.998351 0.0101 MDMin: 31 16:52:49 -7.998908 0.0102 MDMin: 32 16:52:50 -7.999474 0.0103 MDMin: 33 16:52:51 -8.000049 0.0105 MDMin: 34 16:52:51 -8.000633 0.0106 MDMin: 35 16:52:52 -8.001227 0.0107 MDMin: 36 16:52:52 -8.001828 0.0108 MDMin: 37 16:52:53 -8.002436 0.0109 MDMin: 38 16:52:54 -8.003049 0.0110 MDMin: 39 16:52:55 -8.003665 0.0110 MDMin: 40 16:52:56 -8.004284 0.0110 MDMin: 41 16:52:57 -8.004902 0.0111 MDMin: 42 16:52:57 -8.005517 0.0111 MDMin: 43 16:52:59 -8.006128 0.0111 MDMin: 44 16:52:59 -8.006732 0.0111 MDMin: 45 16:53:01 -8.006864 0.0110 MDMin: 46 16:53:01 -8.006871 0.0109 MDMin: 47 16:53:02 -8.006890 0.0109 MDMin: 48 16:53:03 -8.006913 0.0108 MDMin: 49 16:53:04 -8.006937 0.0106 MDMin: 50 16:53:04 -8.006960 0.0104 MDMin: 51 16:53:05 -8.006983 0.0102 MDMin: 52 16:53:05 -8.007005 0.0100 MDMin: 53 16:53:06 -8.007026 0.0097 MDMin: 54 16:53:06 -8.007046 0.0094 MDMin: 55 16:53:06 -8.007065 0.0090 MDMin: 56 16:53:07 -8.007083 0.0086 MDMin: 57 16:53:09 -8.007101 0.0083 MDMin: 58 16:53:10 -8.007117 0.0080 MDMin: 59 16:53:11 -8.007133 0.0075 MDMin: 60 16:53:11 -8.007149 0.0070 MDMin: 61 16:53:12 -8.007164 0.0066 MDMin: 62 16:53:13 -8.007179 0.0064 MDMin: 63 16:53:14 -8.007194 0.0062 MDMin: 64 16:53:14 -8.007208 0.0059 MDMin: 65 16:53:15 -8.007223 0.0055 MDMin: 66 16:53:16 -8.007236 0.0050 MDMin: 67 16:53:17 -8.007250 0.0048 MDMin: 68 16:53:19 -8.007262 0.0049 MDMin: 69 16:53:20 -8.007274 0.0051 MDMin: 70 16:53:22 -8.007284 0.0052 MDMin: 71 16:53:23 -8.007294 0.0052 MDMin: 72 16:53:24 -8.007302 0.0051 MDMin: 73 16:53:25 -8.007309 0.0049 MDMin: 74 16:53:27 -8.007314 0.0047 MDMin: 75 16:53:29 -8.007319 0.0043 MDMin: 76 16:53:30 -8.007324 0.0040 MDMin: 77 16:53:32 -8.007327 0.0037 MDMin: 78 16:53:33 -8.007330 0.0037 MDMin: 79 16:53:35 -8.007333 0.0041 MDMin: 80 16:53:36 -8.007336 0.0045 MDMin: 81 16:53:38 -8.007338 0.0050 MDMin: 82 16:53:39 -8.007340 0.0056 MDMin: 83 16:53:40 -8.007342 0.0061 MDMin: 84 16:53:41 -8.007344 0.0067 MDMin: 85 16:53:42 -8.007346 0.0072 MDMin: 86 16:53:43 -8.007348 0.0076 MDMin: 87 16:53:45 -8.007349 0.0080 MDMin: 88 16:53:46 -8.007351 0.0082 MDMin: 89 16:53:48 -8.007353 0.0083 MDMin: 90 16:53:49 -8.007355 0.0083 MDMin: 91 16:53:50 -8.007357 0.0082 MDMin: 92 16:53:50 -8.007359 0.0080 MDMin: 93 16:53:51 -8.007360 0.0077 MDMin: 94 16:53:53 -8.007362 0.0073 MDMin: 95 16:53:54 -8.007364 0.0069 MDMin: 96 16:53:55 -8.007366 0.0064 MDMin: 97 16:53:56 -8.007368 0.0063 MDMin: 98 16:53:57 -8.007370 0.0065 MDMin: 99 16:53:59 -8.007372 0.0066 MDMin: 100 16:54:00 -8.007374 0.0066 MDMin: 101 16:54:02 -8.007376 0.0066 MDMin: 102 16:54:02 -8.007379 0.0066 MDMin: 103 16:54:04 -8.007382 0.0065 MDMin: 104 16:54:05 -8.007384 0.0068 MDMin: 105 16:54:06 -8.007387 0.0070 MDMin: 106 16:54:07 -8.007390 0.0072 MDMin: 107 16:54:08 -8.007394 0.0072 MDMin: 108 16:54:10 -8.007397 0.0072 MDMin: 109 16:54:11 -8.007400 0.0073 MDMin: 110 16:54:12 -8.007404 0.0078 MDMin: 111 16:54:13 -8.007407 0.0084 MDMin: 112 16:54:13 -8.007411 0.0089 MDMin: 113 16:54:14 -8.007415 0.0095 MDMin: 114 16:54:15 -8.007419 0.0101 MDMin: 115 16:54:15 -8.007423 0.0107 MDMin: 116 16:54:16 -8.007427 0.0112 MDMin: 117 16:54:17 -8.007431 0.0117 MDMin: 118 16:54:18 -8.007435 0.0122 MDMin: 119 16:54:20 -8.007440 0.0124 MDMin: 120 16:54:21 -8.007444 0.0129 MDMin: 121 16:54:22 -8.007449 0.0136 MDMin: 122 16:54:24 -8.007454 0.0142 MDMin: 123 16:54:25 -8.007459 0.0144 MDMin: 124 16:54:27 -8.007464 0.0141 MDMin: 125 16:54:29 -8.007469 0.0132 MDMin: 126 16:54:30 -8.007475 0.0126 MDMin: 127 16:54:32 -8.007480 0.0133 MDMin: 128 16:54:34 -8.007485 0.0139 MDMin: 129 16:54:36 -8.007491 0.0144 MDMin: 130 16:54:37 -8.007497 0.0153 MDMin: 131 16:54:39 -8.007502 0.0160 MDMin: 132 16:54:40 -8.007508 0.0167 MDMin: 133 16:54:41 -8.007514 0.0181 MDMin: 134 16:54:42 -8.007520 0.0200 MDMin: 135 16:54:43 -8.007526 0.0225 MDMin: 136 16:54:45 -8.007532 0.0258 MDMin: 137 16:54:46 -8.007538 0.0301 MDMin: 138 16:54:47 -8.007544 0.0355 MDMin: 139 16:54:48 -8.007549 0.0413 MDMin: 140 16:54:49 -8.007553 0.0388 MDMin: 141 16:54:51 -8.007556 0.0246 MDMin: 142 16:54:53 -8.007560 0.0408 MDMin: 143 16:54:54 -8.007561 0.0442 MDMin: 144 16:54:57 -8.007561 0.0508 MDMin: 145 16:54:57 -8.007561 0.0619 MDMin: 146 16:54:59 -8.007562 0.0797 MDMin: 147 16:55:00 -8.007562 0.0977 MDMin: 148 16:55:02 -8.007562 0.0816 MDMin: 149 16:55:03 -8.007563 0.0583 MDMin: 150 16:55:05 -8.007564 0.0359 MDMin: 151 16:55:06 -8.007565 0.0170 MDMin: 152 16:55:07 -8.007566 0.0170 MDMin: 153 16:55:07 -8.007567 0.0170 MDMin: 154 16:55:08 -8.007569 0.0242 MDMin: 155 16:55:09 -8.007570 0.0297 MDMin: 156 16:55:10 -8.007571 0.0332 MDMin: 157 16:55:10 -8.007573 0.0349 MDMin: 158 16:55:12 -8.007574 0.0332 MDMin: 159 16:55:13 -8.007575 0.0428 MDMin: 160 16:55:14 -8.007576 0.0404 MDMin: 161 16:55:15 -8.007576 0.0423 MDMin: 162 16:55:16 -8.007577 0.0455 MDMin: 163 16:55:16 -8.007578 0.0473 MDMin: 164 16:55:17 -8.007579 0.0480 MDMin: 165 16:55:17 -8.007581 0.0477 MDMin: 166 16:55:18 -8.007582 0.0463 MDMin: 167 16:55:18 -8.007584 0.0438 MDMin: 168 16:55:19 -8.007586 0.0401 MDMin: 169 16:55:19 -8.007588 0.0352 MDMin: 170 16:55:20 -8.007591 0.0292 MDMin: 171 16:55:21 -8.007594 0.0223 MDMin: 172 16:55:21 -8.007597 0.0151 MDMin: 173 16:55:22 -8.007601 0.0130 MDMin: 174 16:55:23 -8.007605 0.0120 MDMin: 175 16:55:23 -8.007609 0.0126 MDMin: 176 16:55:24 -8.007613 0.0135 MDMin: 177 16:55:25 -8.007616 0.0143 MDMin: 178 16:55:26 -8.007620 0.0151 MDMin: 179 16:55:27 -8.007623 0.0160 MDMin: 180 16:55:29 -8.007627 0.0168 MDMin: 181 16:55:31 -8.007630 0.0175 MDMin: 182 16:55:32 -8.007634 0.0181 MDMin: 183 16:55:34 -8.007638 0.0186 MDMin: 184 16:55:36 -8.007642 0.0190 MDMin: 185 16:55:37 -8.007646 0.0192 MDMin: 186 16:55:38 -8.007650 0.0193 MDMin: 187 16:55:39 -8.007654 0.0192 MDMin: 188 16:55:40 -8.007658 0.0189 MDMin: 189 16:55:41 -8.007662 0.0190 MDMin: 190 16:55:41 -8.007667 0.0201 MDMin: 191 16:55:42 -8.007671 0.0213 MDMin: 192 16:55:42 -8.007675 0.0227 MDMin: 193 16:55:43 -8.007680 0.0239 MDMin: 194 16:55:44 -8.007684 0.0241 MDMin: 195 16:55:44 -8.007688 0.0279 MDMin: 196 16:55:45 -8.007690 0.0147 MDMin: 197 16:55:45 -8.007694 0.0136 MDMin: 198 16:55:46 -8.007697 0.0464 MDMin: 199 16:55:46 -8.007698 0.0259 MDMin: 200 16:55:47 -8.007698 0.0317 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate.