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: Ti MEAM_LAMMPS_MurallesParkKim_NiTi__MO_182729415169_000 hcp [2.943483835831289, 4.8066889759445495] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:43:01 -1127.899731 1.450556 MDMin: 1 17:43:02 -1128.357410 1.171662 MDMin: 2 17:43:02 -1129.314539 0.748773 MDMin: 3 17:43:03 -1130.267553 0.544022 MDMin: 4 17:43:04 -1131.174593 0.612497 MDMin: 5 17:43:04 -1132.034122 0.546477 MDMin: 6 17:43:05 -1132.822062 0.479804 MDMin: 7 17:43:05 -1133.374579 0.860078 MDMin: 8 17:43:06 -1133.570904 0.432213 MDMin: 9 17:43:06 -1133.635472 0.418246 MDMin: 10 17:43:07 -1133.681751 0.377478 MDMin: 11 17:43:07 -1133.733050 0.335697 MDMin: 12 17:43:08 -1133.761616 0.749261 MDMin: 13 17:43:08 -1133.786640 0.675447 MDMin: 14 17:43:08 -1133.823075 0.425016 MDMin: 15 17:43:09 -1133.834588 0.437310 MDMin: 16 17:43:09 -1133.840293 0.424085 MDMin: 17 17:43:10 -1133.841481 0.354576 MDMin: 18 17:43:10 -1133.841197 0.732163 MDMin: 19 17:43:11 -1133.802783 1.597982 MDMin: 20 17:43:11 -1133.842311 0.902485 MDMin: 21 17:43:12 -1133.844582 0.398207 MDMin: 22 17:43:12 -1133.845133 0.243882 MDMin: 23 17:43:13 -1133.845280 0.254719 MDMin: 24 17:43:13 -1133.845208 0.408362 MDMin: 25 17:43:13 -1133.844577 0.743150 MDMin: 26 17:43:14 -1133.844775 0.743541 MDMin: 27 17:43:14 -1133.845952 0.268340 MDMin: 28 17:43:15 -1133.846014 0.275140 MDMin: 29 17:43:15 -1133.845940 0.285529 MDMin: 30 17:43:16 -1133.845564 0.515331 MDMin: 31 17:43:16 -1133.844646 0.932466 MDMin: 32 17:43:16 -1133.845783 0.553494 MDMin: 33 17:43:17 -1133.846196 0.325587 MDMin: 34 17:43:17 -1133.846158 0.340439 MDMin: 35 17:43:18 -1133.845987 0.395816 MDMin: 36 17:43:18 -1133.845465 0.629726 MDMin: 37 17:43:18 -1133.844896 0.913628 MDMin: 38 17:43:19 -1133.846058 0.505340 MDMin: 39 17:43:19 -1133.846190 0.511989 MDMin: 40 17:43:20 -1133.846118 0.499688 MDMin: 41 17:43:20 -1133.845892 0.453748 MDMin: 42 17:43:21 -1133.845284 0.756203 MDMin: 43 17:43:21 -1133.845417 0.759161 MDMin: 44 17:43:21 -1133.846275 0.324514 MDMin: 45 17:43:22 -1133.846310 0.269344 MDMin: 46 17:43:22 -1133.846248 0.304187 MDMin: 47 17:43:23 -1133.845994 0.521633 MDMin: 48 17:43:23 -1133.845530 0.770928 MDMin: 49 17:43:23 -1133.846398 0.364744 MDMin: 50 17:43:24 -1133.846621 0.309913 MDMin: 51 17:43:24 -1133.846673 0.318155 MDMin: 52 17:43:25 -1133.846642 0.361701 MDMin: 53 17:43:25 -1133.846410 0.567277 MDMin: 54 17:43:25 -1133.846792 0.454116 MDMin: 55 17:43:26 -1133.847279 0.459250 MDMin: 56 17:43:26 -1133.847417 0.483768 MDMin: 57 17:43:27 -1133.847541 0.500826 MDMin: 58 17:43:27 -1133.847553 0.493338 MDMin: 59 17:43:27 -1133.847445 0.539977 MDMin: 60 17:43:28 -1133.848193 0.469034 MDMin: 61 17:43:28 -1133.848470 0.454695 MDMin: 62 17:43:29 -1133.848646 0.479830 MDMin: 63 17:43:29 -1133.848775 0.527527 MDMin: 64 17:43:29 -1133.848697 0.514578 MDMin: 65 17:43:30 -1133.848766 0.608543 MDMin: 66 17:43:30 -1133.849586 0.361853 MDMin: 67 17:43:31 -1133.849806 0.302241 MDMin: 68 17:43:31 -1133.849910 0.263668 MDMin: 69 17:43:32 -1133.849858 0.431621 MDMin: 70 17:43:33 -1133.849871 0.530866 MDMin: 71 17:43:33 -1133.850467 0.234641 MDMin: 72 17:43:33 -1133.850591 0.188874 MDMin: 73 17:43:34 -1133.850642 0.207676 MDMin: 74 17:43:34 -1133.850590 0.358373 MDMin: 75 17:43:35 -1133.850425 0.531291 MDMin: 76 17:43:35 -1133.850861 0.303130 MDMin: 77 17:43:36 -1133.851024 0.232682 MDMin: 78 17:43:36 -1133.851045 0.233790 MDMin: 79 17:43:37 -1133.851001 0.271923 MDMin: 80 17:43:37 -1133.850834 0.453064 MDMin: 81 17:43:38 -1133.850966 0.418915 MDMin: 82 17:43:38 -1133.851257 0.303057 MDMin: 83 17:43:39 -1133.851282 0.333234 MDMin: 84 17:43:39 -1133.851261 0.371061 MDMin: 85 17:43:40 -1133.851164 0.401744 MDMin: 86 17:43:40 -1133.851007 0.491168 MDMin: 87 17:43:41 -1133.851352 0.418696 MDMin: 88 17:43:41 -1133.851490 0.414516 MDMin: 89 17:43:42 -1133.851511 0.401383 MDMin: 90 17:43:42 -1133.851492 0.372141 MDMin: 91 17:43:42 -1133.851396 0.393990 MDMin: 92 17:43:43 -1133.851444 0.433003 MDMin: 93 17:43:43 -1133.851758 0.304487 MDMin: 94 17:43:44 -1133.851849 0.293384 MDMin: 95 17:43:44 -1133.851889 0.283373 MDMin: 96 17:43:45 -1133.851886 0.327956 MDMin: 97 17:43:45 -1133.851835 0.476507 MDMin: 98 17:43:45 -1133.852037 0.451788 MDMin: 99 17:43:46 -1133.852333 0.386294 MDMin: 100 17:43:46 -1133.852456 0.393792 MDMin: 101 17:43:47 -1133.852525 0.353634 MDMin: 102 17:43:47 -1133.852541 0.498227 MDMin: 103 17:43:48 -1133.852735 0.482924 MDMin: 104 17:43:48 -1133.853053 0.269276 MDMin: 105 17:43:48 -1133.853189 0.253859 MDMin: 106 17:43:49 -1133.853322 0.258170 MDMin: 107 17:43:49 -1133.853437 0.412127 MDMin: 108 17:43:50 -1133.853620 0.456955 MDMin: 109 17:43:50 -1133.853923 0.224696 MDMin: 110 17:43:50 -1133.854101 0.229297 MDMin: 111 17:43:51 -1133.854321 0.242764 MDMin: 112 17:43:51 -1133.854574 0.333484 MDMin: 113 17:43:52 -1133.854808 0.483757 MDMin: 114 17:43:52 -1133.855143 0.279694 MDMin: 115 17:43:52 -1133.855396 0.271972 MDMin: 116 17:43:53 -1133.855684 0.300652 MDMin: 117 17:43:53 -1133.856040 0.319999 MDMin: 118 17:43:54 -1133.856413 0.424943 MDMin: 119 17:43:54 -1133.856779 0.450587 MDMin: 120 17:43:55 -1133.857141 0.267928 MDMin: 121 17:43:55 -1133.857481 0.283287 MDMin: 122 17:43:55 -1133.857911 0.301053 MDMin: 123 17:43:56 -1133.858406 0.354111 MDMin: 124 17:43:56 -1133.858870 0.469479 MDMin: 125 17:43:57 -1133.859289 0.327722 MDMin: 126 17:43:57 -1133.859675 0.326704 MDMin: 127 17:43:57 -1133.860162 0.320369 MDMin: 128 17:43:58 -1133.860751 0.307287 MDMin: 129 17:43:58 -1133.861333 0.429208 MDMin: 130 17:43:59 -1133.861809 0.313923 MDMin: 131 17:43:59 -1133.862225 0.267899 MDMin: 132 17:44:00 -1133.862726 0.271187 MDMin: 133 17:44:00 -1133.863344 0.305550 MDMin: 134 17:44:00 -1133.864010 0.362377 MDMin: 135 17:44:01 -1133.864595 0.442505 MDMin: 136 17:44:01 -1133.865076 0.401631 MDMin: 137 17:44:02 -1133.865548 0.415433 MDMin: 138 17:44:02 -1133.866097 0.427448 MDMin: 139 17:44:02 -1133.866712 0.430685 MDMin: 140 17:44:03 -1133.867318 0.492213 MDMin: 141 17:44:03 -1133.867833 0.496497 MDMin: 142 17:44:04 -1133.868265 0.364901 MDMin: 143 17:44:04 -1133.868707 0.376459 MDMin: 144 17:44:05 -1133.869213 0.382800 MDMin: 145 17:44:05 -1133.869744 0.418780 MDMin: 146 17:44:05 -1133.870211 0.496430 MDMin: 147 17:44:06 -1133.870582 0.355039 MDMin: 148 17:44:06 -1133.870933 0.340564 MDMin: 149 17:44:07 -1133.871333 0.321654 MDMin: 150 17:44:07 -1133.871766 0.353490 MDMin: 151 17:44:07 -1133.872157 0.440809 MDMin: 152 17:44:08 -1133.872456 0.332475 MDMin: 153 17:44:08 -1133.872723 0.281616 MDMin: 154 17:44:09 -1133.873020 0.309236 MDMin: 155 17:44:09 -1133.873343 0.328444 MDMin: 156 17:44:09 -1133.873648 0.402584 MDMin: 157 17:44:10 -1133.873886 0.378206 MDMin: 158 17:44:10 -1133.874075 0.264330 MDMin: 159 17:44:11 -1133.874274 0.245341 MDMin: 160 17:44:11 -1133.874494 0.251530 MDMin: 161 17:44:12 -1133.874711 0.345160 MDMin: 162 17:44:12 -1133.874891 0.404195 MDMin: 163 17:44:12 -1133.875030 0.341686 MDMin: 164 17:44:13 -1133.875159 0.347067 MDMin: 165 17:44:13 -1133.875296 0.322134 MDMin: 166 17:44:14 -1133.875434 0.341390 MDMin: 167 17:44:14 -1133.875558 0.419909 MDMin: 168 17:44:14 -1133.875654 0.375705 MDMin: 169 17:44:15 -1133.875735 0.389526 MDMin: 170 17:44:15 -1133.875818 0.430905 MDMin: 171 17:44:16 -1133.875904 0.474286 MDMin: 172 17:44:16 -1133.875985 0.482968 MDMin: 173 17:44:16 -1133.876052 0.440757 MDMin: 174 17:44:17 -1133.876104 0.340099 MDMin: 175 17:44:17 -1133.876152 0.265431 MDMin: 176 17:44:18 -1133.876202 0.267789 MDMin: 177 17:44:18 -1133.876251 0.315242 MDMin: 178 17:44:18 -1133.876292 0.334578 MDMin: 179 17:44:19 -1133.876325 0.264271 MDMin: 180 17:44:19 -1133.876356 0.229832 MDMin: 181 17:44:20 -1133.876387 0.265150 MDMin: 182 17:44:20 -1133.876418 0.306982 MDMin: 183 17:44:20 -1133.876446 0.342421 MDMin: 184 17:44:21 -1133.876468 0.359775 MDMin: 185 17:44:21 -1133.876487 0.359554 MDMin: 186 17:44:22 -1133.876505 0.367747 MDMin: 187 17:44:22 -1133.876523 0.391079 MDMin: 188 17:44:22 -1133.876539 0.381314 MDMin: 189 17:44:23 -1133.876553 0.344483 MDMin: 190 17:44:23 -1133.876563 0.299775 MDMin: 191 17:44:24 -1133.876573 0.249911 MDMin: 192 17:44:24 -1133.876584 0.225780 MDMin: 193 17:44:25 -1133.876593 0.268308 MDMin: 194 17:44:25 -1133.876601 0.289658 MDMin: 195 17:44:25 -1133.876608 0.306381 MDMin: 196 17:44:26 -1133.876613 0.356890 MDMin: 197 17:44:26 -1133.876241 0.411994 MDMin: 198 17:44:27 -1133.876257 0.441625 MDMin: 199 17:44:27 -1133.876210 0.406423 MDMin: 200 17:44:27 -1133.876213 0.339538 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate.