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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 sc [3.699483975768089] 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 15:23:34 -21.206442 0.0067 MDMin: 1 15:23:35 -21.206456 0.0067 MDMin: 2 15:23:37 -21.206498 0.0067 MDMin: 3 15:23:38 -21.206567 0.0066 MDMin: 4 15:23:39 -21.206664 0.0065 MDMin: 5 15:23:41 -21.206785 0.0064 MDMin: 6 15:23:43 -21.206932 0.0063 MDMin: 7 15:23:45 -21.207101 0.0063 MDMin: 8 15:23:47 -21.207292 0.0062 MDMin: 9 15:23:49 -21.207503 0.0062 MDMin: 10 15:23:50 -21.207731 0.0061 MDMin: 11 15:23:51 -21.207975 0.0061 MDMin: 12 15:23:53 -21.208233 0.0060 MDMin: 13 15:23:54 -21.208502 0.0060 MDMin: 14 15:23:55 -21.208782 0.0059 MDMin: 15 15:23:56 -21.209069 0.0058 MDMin: 16 15:23:57 -21.209362 0.0057 MDMin: 17 15:23:58 -21.209660 0.0056 MDMin: 18 15:23:59 -21.209962 0.0057 MDMin: 19 15:24:00 -21.210265 0.0057 MDMin: 20 15:24:01 -21.210568 0.0057 MDMin: 21 15:24:02 -21.210872 0.0058 MDMin: 22 15:24:03 -21.211175 0.0058 MDMin: 23 15:24:04 -21.211476 0.0058 MDMin: 24 15:24:05 -21.211775 0.0059 MDMin: 25 15:24:05 -21.212072 0.0059 MDMin: 26 15:24:06 -21.212366 0.0060 MDMin: 27 15:24:07 -21.212659 0.0060 MDMin: 28 15:24:08 -21.212949 0.0061 MDMin: 29 15:24:09 -21.213238 0.0062 MDMin: 30 15:24:10 -21.213526 0.0062 MDMin: 31 15:24:11 -21.213812 0.0063 MDMin: 32 15:24:11 -21.214099 0.0063 MDMin: 33 15:24:12 -21.214386 0.0064 MDMin: 34 15:24:13 -21.214673 0.0065 MDMin: 35 15:24:14 -21.214962 0.0065 MDMin: 36 15:24:15 -21.215252 0.0066 MDMin: 37 15:24:16 -21.215544 0.0067 MDMin: 38 15:24:17 -21.215838 0.0067 MDMin: 39 15:24:17 -21.216135 0.0068 MDMin: 40 15:24:18 -21.216433 0.0068 MDMin: 41 15:24:19 -21.216734 0.0069 MDMin: 42 15:24:20 -21.217037 0.0069 MDMin: 43 15:24:21 -21.217341 0.0070 MDMin: 44 15:24:22 -21.217647 0.0070 MDMin: 45 15:24:24 -21.217954 0.0071 MDMin: 46 15:24:25 -21.218262 0.0071 MDMin: 47 15:24:26 -21.218570 0.0071 MDMin: 48 15:24:27 -21.218877 0.0071 MDMin: 49 15:24:28 -21.219184 0.0071 MDMin: 50 15:24:30 -21.219489 0.0072 MDMin: 51 15:24:31 -21.219792 0.0071 MDMin: 52 15:24:32 -21.220093 0.0071 MDMin: 53 15:24:33 -21.220391 0.0071 MDMin: 54 15:24:34 -21.220686 0.0071 MDMin: 55 15:24:35 -21.220977 0.0071 MDMin: 56 15:24:36 -21.221265 0.0070 MDMin: 57 15:24:37 -21.221303 0.0070 MDMin: 58 15:24:39 -21.221284 0.0069 MDMin: 59 15:24:40 -21.221290 0.0068 MDMin: 60 15:24:41 -21.221300 0.0067 MDMin: 61 15:24:41 -21.221312 0.0067 MDMin: 62 15:24:42 -21.221324 0.0066 MDMin: 63 15:24:43 -21.221336 0.0065 MDMin: 64 15:24:44 -21.221349 0.0064 MDMin: 65 15:24:46 -21.221361 0.0062 MDMin: 66 15:24:47 -21.221373 0.0061 MDMin: 67 15:24:48 -21.221384 0.0059 MDMin: 68 15:24:49 -21.221395 0.0058 MDMin: 69 15:24:50 -21.221406 0.0057 MDMin: 70 15:24:51 -21.221416 0.0055 MDMin: 71 15:24:52 -21.221425 0.0053 MDMin: 72 15:24:53 -21.221435 0.0051 MDMin: 73 15:24:54 -21.221443 0.0049 MDMin: 74 15:24:55 -21.221452 0.0047 MDMin: 75 15:24:56 -21.221460 0.0046 MDMin: 76 15:24:57 -21.221468 0.0045 MDMin: 77 15:24:58 -21.221475 0.0043 MDMin: 78 15:24:59 -21.221482 0.0042 MDMin: 79 15:25:00 -21.221489 0.0040 MDMin: 80 15:25:01 -21.221495 0.0039 MDMin: 81 15:25:01 -21.221501 0.0037 MDMin: 82 15:25:02 -21.221506 0.0034 MDMin: 83 15:25:03 -21.221511 0.0033 MDMin: 84 15:25:04 -21.221516 0.0033 MDMin: 85 15:25:05 -21.221520 0.0033 MDMin: 86 15:25:05 -21.221523 0.0034 MDMin: 87 15:25:06 -21.221527 0.0034 MDMin: 88 15:25:07 -21.221529 0.0035 MDMin: 89 15:25:08 -21.221531 0.0035 MDMin: 90 15:25:09 -21.221533 0.0034 MDMin: 91 15:25:09 -21.221535 0.0033 MDMin: 92 15:25:10 -21.221536 0.0032 MDMin: 93 15:25:11 -21.221538 0.0031 MDMin: 94 15:25:12 -21.221536 0.0029 MDMin: 95 15:25:13 -21.221543 0.0029 MDMin: 96 15:25:13 -21.221534 0.0028 MDMin: 97 15:25:14 -21.221544 0.0028 MDMin: 98 15:25:15 -21.221538 0.0030 MDMin: 99 15:25:16 -21.221541 0.0030 MDMin: 100 15:25:17 -21.221540 0.0032 MDMin: 101 15:25:17 -21.221541 0.0033 MDMin: 102 15:25:18 -21.221541 0.0035 MDMin: 103 15:25:19 -21.221541 0.0036 MDMin: 104 15:25:20 -21.221541 0.0037 MDMin: 105 15:25:21 -21.221542 0.0039 MDMin: 106 15:25:22 -21.221542 0.0041 MDMin: 107 15:25:22 -21.221542 0.0042 MDMin: 108 15:25:23 -21.221542 0.0044 MDMin: 109 15:25:24 -21.221543 0.0046 MDMin: 110 15:25:25 -21.221543 0.0047 MDMin: 111 15:25:25 -21.221543 0.0049 MDMin: 112 15:25:26 -21.221544 0.0051 MDMin: 113 15:25:27 -21.221544 0.0052 MDMin: 114 15:25:27 -21.221544 0.0053 MDMin: 115 15:25:28 -21.221545 0.0055 MDMin: 116 15:25:28 -21.221545 0.0056 MDMin: 117 15:25:28 -21.221545 0.0057 MDMin: 118 15:25:29 -21.221546 0.0057 MDMin: 119 15:25:29 -21.221546 0.0058 MDMin: 120 15:25:29 -21.221547 0.0058 MDMin: 121 15:25:30 -21.221547 0.0058 MDMin: 122 15:25:30 -21.221548 0.0058 MDMin: 123 15:25:30 -21.221548 0.0057 MDMin: 124 15:25:31 -21.221549 0.0057 MDMin: 125 15:25:31 -21.221550 0.0056 MDMin: 126 15:25:31 -21.221550 0.0055 MDMin: 127 15:25:32 -21.221551 0.0053 MDMin: 128 15:25:32 -21.221551 0.0052 MDMin: 129 15:25:32 -21.221552 0.0050 MDMin: 130 15:25:33 -21.221553 0.0048 MDMin: 131 15:25:33 -21.221554 0.0047 MDMin: 132 15:25:33 -21.221554 0.0045 MDMin: 133 15:25:34 -21.221555 0.0043 MDMin: 134 15:25:34 -21.221556 0.0041 MDMin: 135 15:25:34 -21.221557 0.0039 MDMin: 136 15:25:34 -21.221558 0.0037 MDMin: 137 15:25:35 -21.221559 0.0035 MDMin: 138 15:25:35 -21.221560 0.0035 MDMin: 139 15:25:35 -21.221561 0.0035 MDMin: 140 15:25:36 -21.221562 0.0035 MDMin: 141 15:25:36 -21.221563 0.0035 MDMin: 142 15:25:36 -21.221564 0.0036 MDMin: 143 15:25:37 -21.221565 0.0036 MDMin: 144 15:25:37 -21.221567 0.0037 MDMin: 145 15:25:37 -21.221568 0.0038 MDMin: 146 15:25:38 -21.221569 0.0040 MDMin: 147 15:25:38 -21.221571 0.0041 MDMin: 148 15:25:38 -21.221572 0.0043 MDMin: 149 15:25:38 -21.221574 0.0044 MDMin: 150 15:25:39 -21.221575 0.0045 MDMin: 151 15:25:39 -21.221577 0.0046 MDMin: 152 15:25:39 -21.221579 0.0048 MDMin: 153 15:25:40 -21.221581 0.0050 MDMin: 154 15:25:40 -21.221582 0.0052 MDMin: 155 15:25:40 -21.221584 0.0055 MDMin: 156 15:25:41 -21.221586 0.0057 MDMin: 157 15:25:41 -21.221588 0.0060 MDMin: 158 15:25:41 -21.221590 0.0063 MDMin: 159 15:25:41 -21.221592 0.0065 MDMin: 160 15:25:42 -21.221594 0.0068 MDMin: 161 15:25:42 -21.221596 0.0070 MDMin: 162 15:25:42 -21.221599 0.0072 MDMin: 163 15:25:43 -21.221601 0.0074 MDMin: 164 15:25:43 -21.221603 0.0075 MDMin: 165 15:25:43 -21.221606 0.0076 MDMin: 166 15:25:43 -21.221608 0.0077 MDMin: 167 15:25:44 -21.221611 0.0076 MDMin: 168 15:25:44 -21.221614 0.0077 MDMin: 169 15:25:44 -21.221616 0.0077 MDMin: 170 15:25:45 -21.221619 0.0077 MDMin: 171 15:25:45 -21.221622 0.0076 MDMin: 172 15:25:45 -21.221625 0.0074 MDMin: 173 15:25:45 -21.221628 0.0071 MDMin: 174 15:25:46 -21.221631 0.0068 MDMin: 175 15:25:46 -21.221634 0.0065 MDMin: 176 15:25:46 -21.221637 0.0066 MDMin: 177 15:25:47 -21.221641 0.0071 MDMin: 178 15:25:47 -21.221644 0.0075 MDMin: 179 15:25:47 -21.221648 0.0079 MDMin: 180 15:25:47 -21.221651 0.0083 MDMin: 181 15:25:48 -21.221655 0.0087 MDMin: 182 15:25:48 -21.221658 0.0092 MDMin: 183 15:25:48 -21.221662 0.0097 MDMin: 184 15:25:49 -21.221666 0.0102 MDMin: 185 15:25:49 -21.221670 0.0107 MDMin: 186 15:25:49 -21.221674 0.0113 MDMin: 187 15:25:49 -21.221678 0.0123 MDMin: 188 15:25:50 -21.221682 0.0136 MDMin: 189 15:25:50 -21.221686 0.0153 MDMin: 190 15:25:50 -21.221690 0.0173 MDMin: 191 15:25:50 -21.221694 0.0198 MDMin: 192 15:25:51 -21.221697 0.0231 MDMin: 193 15:25:51 -21.221701 0.0271 MDMin: 194 15:25:51 -21.221704 0.0318 MDMin: 195 15:25:52 -21.221707 0.0348 MDMin: 196 15:25:52 -21.221709 0.0397 MDMin: 197 15:25:52 -21.221709 0.0452 MDMin: 198 15:25:52 -21.221709 0.0706 MDMin: 199 15:25:53 -21.221709 0.0091 MDMin: 200 15:25:53 -21.221709 0.0251 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate.